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 2oiq_1_A DATA FIRST_RESID 256 DATA SEQUENCE AKDAWEIPRE SLRLEVKLGQ GCFGEVWMGT WNGTTRVAIK TLKPGTMSPE DATA SEQUENCE AFLQEAQVMK KLRHEKLVQL YAVVSEEPIY IVTEYMSKGS LLDFLKGEMG DATA SEQUENCE KYLRLPQLVD MAAQIASGMA YVERMNYVHR DLRAANILVG ENLVCKVADF DATA SEQUENCE GLXXXXXXXX XXXXXGAKFP IKWTAPEAAL YGRFTIKSDV WSFGILLTEL DATA SEQUENCE TTKGRVPYPG MVNREVLDQV ERGYRMPCPP ECPESLHDLM CQCWRKDPEE DATA SEQUENCE RPTFEYLQAF LEDYFTSTEP QYQPGENL 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 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A C 0.000 177.605 177.584 0.035 0.000 1.274 256 A CA 0.000 52.056 52.037 0.031 0.000 0.836 256 A CB 0.000 19.016 19.000 0.027 0.000 0.831 257 K N 1.174 121.598 120.400 0.040 0.000 2.668 257 K HA 0.414 4.746 4.320 0.020 0.000 0.246 257 K C -1.905 174.728 176.600 0.056 0.000 0.976 257 K CA -0.598 55.715 56.287 0.042 0.000 0.902 257 K CB 2.290 34.808 32.500 0.030 0.000 1.172 257 K HN 0.398 nan 8.250 nan 0.000 0.452 258 D N 1.835 122.280 120.400 0.076 0.000 2.375 258 D HA 0.290 4.942 4.640 0.020 0.000 0.247 258 D C 0.559 176.917 176.300 0.097 0.000 1.061 258 D CA -0.392 53.675 54.000 0.112 0.000 0.834 258 D CB 2.096 42.993 40.800 0.162 0.000 1.247 258 D HN 0.566 nan 8.370 nan 0.000 0.489 259 A N 3.235 126.081 122.820 0.043 0.000 2.070 259 A HA -0.136 4.197 4.320 0.020 0.000 0.220 259 A C 1.498 179.037 177.584 -0.075 0.000 1.159 259 A CA 0.656 52.651 52.037 -0.069 0.000 0.656 259 A CB -0.546 18.334 19.000 -0.199 0.000 0.800 259 A HN 0.746 nan 8.150 nan 0.000 0.453 260 W N 0.585 121.912 121.300 0.045 0.000 2.770 260 W HA 0.126 4.797 4.660 0.019 0.000 0.256 260 W C 0.625 177.164 176.519 0.032 0.000 1.291 260 W CA -0.105 57.264 57.345 0.041 0.000 1.396 260 W CB 0.282 29.757 29.460 0.024 0.000 1.114 260 W HN 0.109 nan 8.180 nan 0.000 0.637 261 E N 1.579 121.918 120.200 0.230 0.000 2.414 261 E HA 0.141 4.503 4.350 0.020 0.000 0.263 261 E C 0.037 176.718 176.600 0.134 0.000 1.000 261 E CA 0.221 56.711 56.400 0.150 0.000 0.914 261 E CB 0.506 30.274 29.700 0.113 0.000 0.948 261 E HN 0.220 nan 8.360 nan 0.000 0.444 262 I N -0.383 120.252 120.570 0.108 0.000 2.934 262 I HA 0.579 4.761 4.170 0.020 0.000 0.306 262 I C -2.556 173.610 176.117 0.080 0.000 1.110 262 I CA -2.632 58.749 61.300 0.136 0.000 1.019 262 I CB 2.432 40.538 38.000 0.177 0.000 1.227 262 I HN 0.160 nan 8.210 nan 0.000 0.434 263 P HA 0.322 nan 4.420 nan 0.000 0.279 263 P C -0.163 177.137 177.300 0.000 0.000 1.239 263 P CA -0.360 62.763 63.100 0.039 0.000 0.789 263 P CB 1.470 33.196 31.700 0.043 0.000 0.933 264 R N 1.613 122.084 120.500 -0.048 0.000 2.139 264 R HA -0.189 4.163 4.340 0.020 0.000 0.243 264 R C 1.523 177.759 176.300 -0.107 0.000 1.145 264 R CA 1.762 57.784 56.100 -0.130 0.000 0.976 264 R CB -0.324 29.899 30.300 -0.128 0.000 0.866 264 R HN 0.557 nan 8.270 nan 0.000 0.449 265 E N 0.159 120.332 120.200 -0.046 0.000 2.338 265 E HA -0.113 4.249 4.350 0.020 0.000 0.197 265 E C 1.729 178.328 176.600 -0.001 0.000 1.007 265 E CA 1.331 57.713 56.400 -0.030 0.000 0.849 265 E CB -0.030 29.661 29.700 -0.015 0.000 0.774 265 E HN 0.339 nan 8.360 nan 0.000 0.506 266 S N -0.205 115.522 115.700 0.045 0.000 2.562 266 S HA 0.070 4.552 4.470 0.020 0.000 0.221 266 S C 0.638 175.352 174.600 0.191 0.000 0.975 266 S CA -0.069 58.215 58.200 0.141 0.000 0.918 266 S CB -0.016 63.346 63.200 0.270 0.000 0.772 266 S HN 0.076 nan 8.310 nan 0.000 0.531 267 L N 1.697 122.942 121.223 0.037 0.000 2.325 267 L HA 0.590 4.942 4.340 0.020 0.000 0.278 267 L C 0.001 176.827 176.870 -0.074 0.000 1.023 267 L CA -0.684 54.141 54.840 -0.026 0.000 0.811 267 L CB 1.664 43.603 42.059 -0.201 0.000 1.249 267 L HN 0.094 nan 8.230 nan 0.000 0.431 268 R N 4.123 124.600 120.500 -0.040 0.000 2.500 268 R HA 0.415 4.767 4.340 0.020 0.000 0.299 268 R C -1.419 174.844 176.300 -0.062 0.000 1.038 268 R CA -0.883 55.181 56.100 -0.061 0.000 0.903 268 R CB 1.756 32.046 30.300 -0.018 0.000 1.177 268 R HN 0.378 nan 8.270 nan 0.000 0.455 269 L N 3.880 125.005 121.223 -0.164 0.000 2.369 269 L HA 0.156 4.508 4.340 0.020 0.000 0.279 269 L C 1.051 177.913 176.870 -0.014 0.000 1.108 269 L CA 0.769 55.481 54.840 -0.214 0.000 0.852 269 L CB 0.764 42.305 42.059 -0.863 0.000 1.169 269 L HN 0.759 nan 8.230 nan 0.000 0.452 270 E N 2.295 122.633 120.200 0.230 0.000 2.228 270 E HA 0.135 4.497 4.350 0.020 0.000 0.197 270 E C -0.403 176.428 176.600 0.385 0.000 0.909 270 E CA 0.272 56.817 56.400 0.242 0.000 0.911 270 E CB 0.801 30.569 29.700 0.114 0.000 0.887 270 E HN 0.347 nan 8.360 nan 0.000 0.481 271 V N 2.343 122.486 119.914 0.381 0.000 2.483 271 V HA 0.181 4.313 4.120 0.020 0.000 0.297 271 V C -0.489 175.515 176.094 -0.149 0.000 1.027 271 V CA -0.956 61.422 62.300 0.130 0.000 0.855 271 V CB 1.671 33.518 31.823 0.040 0.000 0.995 271 V HN 0.055 nan 8.190 nan 0.000 0.424 272 K N 3.743 123.646 120.400 -0.828 0.000 2.416 272 K HA 0.318 4.650 4.320 0.020 0.000 0.283 272 K C 0.413 176.646 176.600 -0.612 0.000 1.037 272 K CA -0.076 55.351 56.287 -1.435 0.000 0.995 272 K CB 0.584 32.204 32.500 -1.466 0.000 0.938 272 K HN 0.667 nan 8.250 nan 0.000 0.475 273 L N 2.707 123.648 121.223 -0.470 0.000 2.609 273 L HA 0.310 4.662 4.340 0.020 0.000 0.230 273 L C 0.968 177.702 176.870 -0.226 0.000 1.087 273 L CA -0.048 54.645 54.840 -0.244 0.000 0.874 273 L CB 0.673 42.651 42.059 -0.135 0.000 1.114 273 L HN 0.867 nan 8.230 nan 0.000 0.488 274 G N -0.734 107.911 108.800 -0.259 0.000 2.356 274 G HA2 0.443 4.415 3.960 0.020 0.000 0.294 274 G HA3 0.443 4.415 3.960 0.020 0.000 0.294 274 G C -1.937 172.879 174.900 -0.141 0.000 1.423 274 G CA -0.435 44.559 45.100 -0.177 0.000 0.806 274 G HN -0.109 nan 8.290 nan 0.000 0.527 275 Q N -1.583 118.162 119.800 -0.091 0.000 2.553 275 Q HA 0.729 5.081 4.340 0.020 0.000 0.293 275 Q C -0.417 175.559 176.000 -0.041 0.000 1.038 275 Q CA -0.697 55.076 55.803 -0.050 0.000 0.777 275 Q CB 2.896 31.605 28.738 -0.048 0.000 1.487 275 Q HN 1.235 nan 8.270 nan 0.000 0.426 276 G N -0.961 107.822 108.800 -0.027 0.000 2.600 276 G HA2 0.316 4.288 3.960 0.020 0.000 0.293 276 G HA3 0.316 4.288 3.960 0.020 0.000 0.293 276 G C 0.117 174.977 174.900 -0.067 0.000 1.408 276 G CA -0.264 44.797 45.100 -0.066 0.000 0.782 276 G HN 0.837 nan 8.290 nan 0.000 0.482 277 C N -1.720 117.477 119.300 -0.172 0.000 2.539 277 C HA 0.421 4.893 4.460 0.020 0.000 0.271 277 C C 1.614 176.662 174.990 0.096 0.000 1.412 277 C CA -0.005 58.943 59.018 -0.116 0.000 1.729 277 C CB -1.922 25.683 27.740 -0.224 0.000 1.739 277 C HN 0.462 nan 8.230 nan 0.000 0.570 278 F N 1.053 120.997 119.950 -0.010 0.000 2.720 278 F HA 0.454 4.993 4.527 0.020 0.000 0.301 278 F C 1.629 177.388 175.800 -0.069 0.000 1.103 278 F CA 0.280 58.264 58.000 -0.027 0.000 1.291 278 F CB 0.544 39.563 39.000 0.031 0.000 1.086 278 F HN 0.541 nan 8.300 nan 0.000 0.592 279 G N 0.506 109.390 108.800 0.139 0.000 2.367 279 G HA2 0.272 4.244 3.960 0.020 0.000 0.272 279 G HA3 0.272 4.244 3.960 0.020 0.000 0.272 279 G C -1.771 173.176 174.900 0.079 0.000 1.271 279 G CA -0.848 44.285 45.100 0.056 0.000 0.893 279 G HN 0.036 nan 8.290 nan 0.000 0.485 280 E N -1.851 118.414 120.200 0.108 0.000 2.445 280 E HA 0.693 5.055 4.350 0.020 0.000 0.273 280 E C -1.413 175.307 176.600 0.199 0.000 0.961 280 E CA -0.919 55.570 56.400 0.148 0.000 0.807 280 E CB 3.083 32.953 29.700 0.283 0.000 1.362 280 E HN 0.376 nan 8.360 nan 0.000 0.453 281 V N 0.978 120.973 119.914 0.136 0.000 2.709 281 V HA 0.504 4.637 4.120 0.020 0.000 0.308 281 V C -1.511 174.658 176.094 0.124 0.000 1.062 281 V CA -0.695 61.693 62.300 0.147 0.000 0.901 281 V CB 1.201 33.018 31.823 -0.010 0.000 1.003 281 V HN 0.604 nan 8.190 nan 0.000 0.425 282 W N 3.097 124.417 121.300 0.033 0.000 3.083 282 W HA 0.696 5.368 4.660 0.020 0.000 0.333 282 W C -0.223 176.330 176.519 0.056 0.000 1.217 282 W CA -0.667 56.703 57.345 0.042 0.000 1.170 282 W CB 1.972 31.464 29.460 0.054 0.000 1.437 282 W HN 0.396 nan 8.180 nan 0.000 0.557 283 M N 2.242 122.019 119.600 0.295 0.000 2.318 283 M HA 0.762 5.254 4.480 0.020 0.000 0.347 283 M C -0.000 176.362 176.300 0.105 0.000 1.175 283 M CA 0.256 55.630 55.300 0.122 0.000 1.075 283 M CB 1.008 33.597 32.600 -0.019 0.000 1.614 283 M HN 0.652 nan 8.290 nan 0.000 0.456 284 G N 2.064 110.867 108.800 0.004 0.000 2.664 284 G HA2 0.584 4.556 3.960 0.020 0.000 0.303 284 G HA3 0.584 4.556 3.960 0.020 0.000 0.303 284 G C -1.741 173.171 174.900 0.019 0.000 1.243 284 G CA -0.426 44.693 45.100 0.032 0.000 0.826 284 G HN 0.589 nan 8.290 nan 0.000 0.498 285 T N -0.076 114.517 114.554 0.065 0.000 2.893 285 T HA 0.505 4.867 4.350 0.020 0.000 0.293 285 T C -1.987 172.840 174.700 0.212 0.000 1.027 285 T CA -0.174 61.992 62.100 0.111 0.000 0.988 285 T CB 2.182 71.087 68.868 0.061 0.000 1.043 285 T HN 0.566 nan 8.240 nan 0.000 0.461 286 W N 3.732 125.048 121.300 0.028 0.000 2.600 286 W HA 0.470 5.142 4.660 0.020 0.000 0.325 286 W C 0.009 176.533 176.519 0.009 0.000 1.034 286 W CA -1.262 56.100 57.345 0.028 0.000 1.226 286 W CB -0.018 29.489 29.460 0.079 0.000 1.379 286 W HN 0.780 nan 8.180 nan 0.000 0.466 287 N N 3.515 122.219 118.700 0.005 0.000 2.741 287 N HA -0.196 4.557 4.740 0.020 0.000 0.251 287 N C 1.040 176.490 175.510 -0.100 0.000 1.112 287 N CA 2.037 54.975 53.050 -0.186 0.000 0.750 287 N CB -1.457 36.722 38.487 -0.512 0.000 1.119 287 N HN 1.337 nan 8.380 nan 0.000 0.561 288 G N -1.431 107.359 108.800 -0.016 0.000 2.180 288 G HA2 -0.403 3.569 3.960 0.020 0.000 0.263 288 G HA3 -0.403 3.569 3.960 0.020 0.000 0.263 288 G C 0.876 175.761 174.900 -0.024 0.000 0.989 288 G CA 2.331 47.424 45.100 -0.012 0.000 0.692 288 G HN 1.002 nan 8.290 nan 0.000 0.526 289 T N -5.083 109.450 114.554 -0.036 0.000 3.048 289 T HA 0.323 4.685 4.350 0.020 0.000 0.254 289 T C 0.761 175.465 174.700 0.006 0.000 0.942 289 T CA 1.123 63.202 62.100 -0.035 0.000 0.931 289 T CB 0.665 69.482 68.868 -0.084 0.000 1.220 289 T HN 0.447 nan 8.240 nan 0.000 0.503 290 T N 2.990 117.568 114.554 0.039 0.000 2.733 290 T HA 0.529 4.891 4.350 0.020 0.000 0.294 290 T C -0.292 174.537 174.700 0.215 0.000 0.956 290 T CA -0.587 61.604 62.100 0.151 0.000 0.987 290 T CB 1.856 70.861 68.868 0.229 0.000 0.920 290 T HN 0.298 nan 8.240 nan 0.000 0.470 291 R N 2.564 123.162 120.500 0.164 0.000 2.543 291 R HA 0.517 4.870 4.340 0.020 0.000 0.277 291 R C -0.273 176.138 176.300 0.185 0.000 1.074 291 R CA -0.280 55.869 56.100 0.081 0.000 1.076 291 R CB 0.264 30.547 30.300 -0.029 0.000 0.993 291 R HN 0.595 nan 8.270 nan 0.000 0.459 292 V N -0.285 119.700 119.914 0.118 0.000 3.232 292 V HA 0.846 4.979 4.120 0.020 0.000 0.303 292 V C -1.200 175.011 176.094 0.194 0.000 1.311 292 V CA -1.022 61.398 62.300 0.201 0.000 1.061 292 V CB 1.671 33.634 31.823 0.232 0.000 1.085 292 V HN 0.895 nan 8.190 nan 0.000 0.447 293 A N 1.780 124.723 122.820 0.204 0.000 2.312 293 A HA 0.952 5.284 4.320 0.020 0.000 0.326 293 A C -0.617 177.048 177.584 0.135 0.000 1.172 293 A CA -0.720 51.444 52.037 0.211 0.000 0.821 293 A CB 0.681 19.773 19.000 0.153 0.000 1.166 293 A HN 1.014 nan 8.150 nan 0.000 0.493 294 I N 1.492 122.169 120.570 0.177 0.000 2.478 294 I HA 0.348 4.530 4.170 0.020 0.000 0.287 294 I C -0.231 176.015 176.117 0.215 0.000 1.042 294 I CA -0.396 61.015 61.300 0.185 0.000 1.067 294 I CB 2.117 40.243 38.000 0.210 0.000 1.233 294 I HN 0.678 nan 8.210 nan 0.000 0.431 295 K N 4.634 125.140 120.400 0.176 0.000 2.206 295 K HA 0.648 4.980 4.320 0.020 0.000 0.264 295 K C -0.872 175.828 176.600 0.167 0.000 0.967 295 K CA -0.244 56.155 56.287 0.187 0.000 0.844 295 K CB 1.557 34.158 32.500 0.169 0.000 1.099 295 K HN 0.586 nan 8.250 nan 0.000 0.441 296 T N 3.246 117.854 114.554 0.090 0.000 2.940 296 T HA 0.370 4.732 4.350 0.020 0.000 0.288 296 T C -1.220 173.343 174.700 -0.228 0.000 1.033 296 T CA -0.720 61.273 62.100 -0.178 0.000 1.033 296 T CB 1.158 69.860 68.868 -0.277 0.000 1.079 296 T HN 0.460 nan 8.240 nan 0.000 0.496 297 L N 2.354 123.254 121.223 -0.539 0.000 2.298 297 L HA 0.517 4.870 4.340 0.020 0.000 0.284 297 L C -0.042 176.576 176.870 -0.419 0.000 1.013 297 L CA -0.551 53.823 54.840 -0.777 0.000 0.824 297 L CB 0.908 42.166 42.059 -1.334 0.000 1.221 297 L HN 0.488 nan 8.230 nan 0.000 0.418 298 K N 7.012 127.261 120.400 -0.252 0.000 2.363 298 K HA 0.289 4.621 4.320 0.020 0.000 0.289 298 K C -2.235 174.276 176.600 -0.149 0.000 1.063 298 K CA -1.561 54.644 56.287 -0.138 0.000 0.967 298 K CB 0.479 32.957 32.500 -0.036 0.000 0.987 298 K HN 0.430 nan 8.250 nan 0.000 0.473 299 P HA -0.141 nan 4.420 nan 0.000 0.261 299 P C 0.520 177.770 177.300 -0.083 0.000 1.165 299 P CA 1.198 64.228 63.100 -0.116 0.000 0.759 299 P CB 0.654 32.305 31.700 -0.083 0.000 0.772 300 G N 2.492 111.240 108.800 -0.087 0.000 3.206 300 G HA2 -0.368 3.604 3.960 0.020 0.000 0.217 300 G HA3 -0.368 3.604 3.960 0.020 0.000 0.217 300 G C 1.451 176.312 174.900 -0.064 0.000 1.350 300 G CA 0.861 45.924 45.100 -0.061 0.000 0.836 300 G HN 0.602 nan 8.290 nan 0.000 0.548 301 T N -0.950 113.579 114.554 -0.043 0.000 2.594 301 T HA -0.118 4.244 4.350 0.020 0.000 0.266 301 T C 1.311 175.929 174.700 -0.136 0.000 1.070 301 T CA 2.406 64.506 62.100 0.001 0.000 1.166 301 T CB -0.032 68.910 68.868 0.122 0.000 0.862 301 T HN 1.180 nan 8.240 nan 0.000 0.436 302 M N 1.278 120.718 119.600 -0.266 0.000 2.572 302 M HA 0.482 4.974 4.480 0.020 0.000 0.299 302 M C -0.669 175.499 176.300 -0.219 0.000 1.205 302 M CA -0.817 54.269 55.300 -0.358 0.000 0.876 302 M CB 2.350 34.565 32.600 -0.640 0.000 1.728 302 M HN 0.415 nan 8.290 nan 0.000 0.458 303 S N 2.936 118.544 115.700 -0.154 0.000 2.576 303 S HA 0.316 4.798 4.470 0.020 0.000 0.276 303 S C -2.401 172.166 174.600 -0.056 0.000 1.339 303 S CA -0.905 57.240 58.200 -0.091 0.000 1.039 303 S CB 0.525 63.688 63.200 -0.061 0.000 0.902 303 S HN 0.554 nan 8.310 nan 0.000 0.516 304 P HA -0.143 nan 4.420 nan 0.000 0.213 304 P C 1.364 178.707 177.300 0.070 0.000 1.170 304 P CA 1.369 64.477 63.100 0.013 0.000 0.902 304 P CB 0.021 31.718 31.700 -0.005 0.000 0.789 305 E N -0.731 119.485 120.200 0.028 0.000 2.160 305 E HA -0.171 4.191 4.350 0.020 0.000 0.195 305 E C 2.000 178.607 176.600 0.013 0.000 0.991 305 E CA 1.158 57.570 56.400 0.019 0.000 0.810 305 E CB -0.490 29.211 29.700 0.003 0.000 0.742 305 E HN 0.169 nan 8.360 nan 0.000 0.466 306 A N 0.474 123.300 122.820 0.010 0.000 2.015 306 A HA -0.144 4.188 4.320 0.020 0.000 0.219 306 A C 1.831 179.425 177.584 0.016 0.000 1.163 306 A CA 0.776 52.807 52.037 -0.010 0.000 0.646 306 A CB -0.392 18.583 19.000 -0.041 0.000 0.806 306 A HN 0.280 nan 8.150 nan 0.000 0.448 307 F N 0.137 120.019 119.950 -0.113 0.000 2.179 307 F HA 0.137 4.677 4.527 0.021 0.000 0.292 307 F C 1.642 177.392 175.800 -0.084 0.000 1.089 307 F CA 0.986 58.921 58.000 -0.109 0.000 1.295 307 F CB -0.112 38.819 39.000 -0.116 0.000 1.041 307 F HN 0.069 nan 8.300 nan 0.000 0.487 308 L N 0.308 121.553 121.223 0.036 0.000 2.633 308 L HA -0.143 4.209 4.340 0.020 0.000 0.235 308 L C 2.057 178.853 176.870 -0.122 0.000 1.163 308 L CA 0.527 55.331 54.840 -0.061 0.000 0.859 308 L CB -0.702 41.371 42.059 0.023 0.000 0.973 308 L HN 0.324 nan 8.230 nan 0.000 0.451 309 Q N 0.156 119.882 119.800 -0.123 0.000 2.046 309 Q HA -0.264 4.089 4.340 0.020 0.000 0.200 309 Q C 2.078 177.983 176.000 -0.158 0.000 0.975 309 Q CA 1.819 57.555 55.803 -0.111 0.000 0.836 309 Q CB -0.039 28.646 28.738 -0.089 0.000 0.896 309 Q HN 0.534 nan 8.270 nan 0.000 0.428 310 E N 0.611 120.671 120.200 -0.233 0.000 2.058 310 E HA -0.242 4.120 4.350 0.020 0.000 0.194 310 E C 1.889 178.332 176.600 -0.261 0.000 0.997 310 E CA 1.211 57.456 56.400 -0.259 0.000 0.801 310 E CB -0.139 29.352 29.700 -0.348 0.000 0.746 310 E HN 0.331 nan 8.360 nan 0.000 0.450 311 A N 0.708 123.356 122.820 -0.286 0.000 1.972 311 A HA -0.208 4.124 4.320 0.020 0.000 0.219 311 A C 2.160 179.573 177.584 -0.286 0.000 1.169 311 A CA 1.455 53.320 52.037 -0.288 0.000 0.635 311 A CB -0.421 18.431 19.000 -0.247 0.000 0.810 311 A HN 0.299 nan 8.150 nan 0.000 0.446 312 Q N -0.347 119.331 119.800 -0.203 0.000 2.119 312 Q HA -0.083 4.269 4.340 0.020 0.000 0.201 312 Q C 2.321 178.238 176.000 -0.138 0.000 0.972 312 Q CA 1.531 57.243 55.803 -0.151 0.000 0.847 312 Q CB -0.747 27.941 28.738 -0.084 0.000 0.903 312 Q HN 0.505 nan 8.270 nan 0.000 0.433 313 V N 0.932 120.761 119.914 -0.141 0.000 2.358 313 V HA -0.221 3.911 4.120 0.020 0.000 0.246 313 V C 2.288 178.259 176.094 -0.205 0.000 1.047 313 V CA 1.513 63.732 62.300 -0.135 0.000 1.035 313 V CB -0.518 31.221 31.823 -0.140 0.000 0.658 313 V HN 0.330 nan 8.190 nan 0.000 0.452 314 M N -0.691 118.763 119.600 -0.244 0.000 2.358 314 M HA -0.158 4.334 4.480 0.020 0.000 0.264 314 M C 2.094 178.216 176.300 -0.297 0.000 1.064 314 M CA 1.523 56.667 55.300 -0.260 0.000 1.093 314 M CB -0.426 32.004 32.600 -0.283 0.000 1.401 314 M HN 0.259 nan 8.290 nan 0.000 0.440 315 K N 0.339 120.528 120.400 -0.352 0.000 2.155 315 K HA -0.105 4.227 4.320 0.020 0.000 0.203 315 K C 1.735 178.331 176.600 -0.006 0.000 1.052 315 K CA 1.032 57.110 56.287 -0.348 0.000 0.948 315 K CB 0.066 32.359 32.500 -0.344 0.000 0.728 315 K HN 0.225 nan 8.250 nan 0.000 0.448 316 K N 0.288 120.676 120.400 -0.019 0.000 2.314 316 K HA 0.123 4.455 4.320 0.020 0.000 0.198 316 K C 0.233 176.878 176.600 0.074 0.000 1.045 316 K CA 0.243 56.565 56.287 0.058 0.000 0.988 316 K CB 0.330 32.869 32.500 0.064 0.000 0.783 316 K HN -0.026 nan 8.250 nan 0.000 0.484 317 L N 1.491 122.719 121.223 0.008 0.000 2.276 317 L HA 0.363 4.715 4.340 0.020 0.000 0.286 317 L C -0.168 176.776 176.870 0.123 0.000 1.061 317 L CA -0.450 54.454 54.840 0.107 0.000 0.807 317 L CB 1.108 43.153 42.059 -0.023 0.000 1.177 317 L HN 0.016 nan 8.230 nan 0.000 0.429 318 R N 3.413 123.999 120.500 0.143 0.000 2.569 318 R HA 0.370 4.723 4.340 0.020 0.000 0.293 318 R C -1.603 174.520 176.300 -0.295 0.000 1.186 318 R CA -0.539 55.554 56.100 -0.011 0.000 0.956 318 R CB 0.905 31.250 30.300 0.075 0.000 1.196 318 R HN 0.663 nan 8.270 nan 0.000 0.444 319 H N 2.786 121.590 119.070 -0.442 0.000 3.085 319 H HA 0.038 4.605 4.556 0.018 0.000 0.356 319 H C 0.028 175.205 175.328 -0.252 0.000 1.178 319 H CA -0.243 55.478 56.048 -0.546 0.000 1.214 319 H CB 1.943 31.067 29.762 -1.063 0.000 1.881 319 H HN 0.819 nan 8.280 nan 0.000 0.538 320 E N 2.358 122.228 120.200 -0.550 0.000 2.396 320 E HA -0.115 4.247 4.350 0.020 0.000 0.200 320 E C -0.010 176.567 176.600 -0.038 0.000 1.023 320 E CA 0.846 57.100 56.400 -0.243 0.000 0.857 320 E CB 0.232 29.774 29.700 -0.264 0.000 0.775 320 E HN 0.161 nan 8.360 nan 0.000 0.525 321 K N 0.670 121.202 120.400 0.220 0.000 2.593 321 K HA 0.350 4.682 4.320 0.020 0.000 0.208 321 K C -0.503 176.161 176.600 0.106 0.000 1.051 321 K CA -0.120 56.277 56.287 0.183 0.000 1.111 321 K CB 0.875 33.505 32.500 0.217 0.000 0.849 321 K HN 0.188 nan 8.250 nan 0.000 0.479 322 L N 0.962 122.230 121.223 0.075 0.000 2.409 322 L HA 0.330 4.682 4.340 0.020 0.000 0.272 322 L C -0.479 176.384 176.870 -0.013 0.000 0.980 322 L CA -1.019 53.826 54.840 0.009 0.000 0.826 322 L CB 2.200 44.259 42.059 -0.001 0.000 1.268 322 L HN -0.233 nan 8.230 nan 0.000 0.407 323 V N 3.576 123.470 119.914 -0.032 0.000 2.625 323 V HA -0.123 4.009 4.120 0.020 0.000 0.305 323 V C 0.301 176.364 176.094 -0.051 0.000 1.055 323 V CA 0.402 62.674 62.300 -0.046 0.000 1.209 323 V CB 0.741 32.539 31.823 -0.042 0.000 0.877 323 V HN 0.716 nan 8.190 nan 0.000 0.489 324 Q N 4.105 123.875 119.800 -0.051 0.000 2.274 324 Q HA 0.442 4.794 4.340 0.020 0.000 0.256 324 Q C -0.770 175.220 176.000 -0.018 0.000 0.927 324 Q CA -0.525 55.286 55.803 0.013 0.000 0.939 324 Q CB 1.452 30.279 28.738 0.148 0.000 1.201 324 Q HN 0.665 nan 8.270 nan 0.000 0.426 325 L N 5.177 126.408 121.223 0.013 0.000 2.410 325 L HA 0.109 4.461 4.340 0.020 0.000 0.273 325 L C -0.562 176.516 176.870 0.347 0.000 1.144 325 L CA 0.737 55.559 54.840 -0.031 0.000 0.863 325 L CB 0.193 42.056 42.059 -0.327 0.000 1.140 325 L HN 0.762 nan 8.230 nan 0.000 0.463 326 Y N 4.272 124.627 120.300 0.092 0.000 2.422 326 Y HA 0.615 5.176 4.550 0.020 0.000 0.291 326 Y C 0.962 176.931 175.900 0.115 0.000 1.144 326 Y CA 0.059 58.256 58.100 0.162 0.000 1.208 326 Y CB -0.125 38.331 38.460 -0.008 0.000 1.195 326 Y HN 0.722 nan 8.280 nan 0.000 0.535 327 A N -0.683 122.178 122.820 0.069 0.000 2.564 327 A HA 0.697 5.029 4.320 0.020 0.000 0.291 327 A C -1.608 175.962 177.584 -0.023 0.000 1.102 327 A CA -0.021 52.021 52.037 0.010 0.000 0.660 327 A CB 1.002 19.733 19.000 -0.449 0.000 1.283 327 A HN 0.184 nan 8.150 nan 0.000 0.430 328 V N -2.728 117.207 119.914 0.035 0.000 3.120 328 V HA 0.858 4.990 4.120 0.020 0.000 0.303 328 V C -1.311 174.824 176.094 0.069 0.000 1.238 328 V CA -0.757 61.566 62.300 0.039 0.000 1.008 328 V CB 1.518 33.355 31.823 0.023 0.000 1.064 328 V HN 1.167 nan 8.190 nan 0.000 0.434 329 V N 3.112 123.089 119.914 0.106 0.000 2.305 329 V HA 0.357 4.489 4.120 0.020 0.000 0.275 329 V C 1.168 177.342 176.094 0.133 0.000 1.020 329 V CA 0.531 62.904 62.300 0.120 0.000 0.811 329 V CB 0.924 32.847 31.823 0.167 0.000 1.031 329 V HN 1.184 nan 8.190 nan 0.000 0.439 330 S N 2.084 117.843 115.700 0.098 0.000 2.607 330 S HA 0.166 4.648 4.470 0.020 0.000 0.224 330 S C 0.424 175.065 174.600 0.069 0.000 0.969 330 S CA 0.014 58.265 58.200 0.085 0.000 0.927 330 S CB -0.060 63.181 63.200 0.068 0.000 0.772 330 S HN 0.763 nan 8.310 nan 0.000 0.533 331 E N 1.855 122.096 120.200 0.068 0.000 2.133 331 E HA 0.248 4.610 4.350 0.020 0.000 0.274 331 E C -0.780 175.846 176.600 0.043 0.000 0.930 331 E CA -0.484 55.944 56.400 0.046 0.000 0.770 331 E CB 0.958 30.682 29.700 0.040 0.000 1.104 331 E HN 0.445 nan 8.360 nan 0.000 0.403 332 E N 4.345 124.551 120.200 0.009 0.000 2.708 332 E HA -0.049 4.313 4.350 0.020 0.000 0.260 332 E C -1.904 174.701 176.600 0.009 0.000 0.937 332 E CA -0.614 55.774 56.400 -0.021 0.000 0.953 332 E CB -0.077 29.595 29.700 -0.048 0.000 0.915 332 E HN 0.257 nan 8.360 nan 0.000 0.487 333 P HA 0.157 nan 4.420 nan 0.000 0.282 333 P C -0.585 176.699 177.300 -0.026 0.000 1.262 333 P CA -0.194 62.871 63.100 -0.058 0.000 0.773 333 P CB 0.517 32.179 31.700 -0.063 0.000 0.879 334 I N 4.468 124.961 120.570 -0.129 0.000 2.638 334 I HA 0.137 4.319 4.170 0.020 0.000 0.286 334 I C 0.185 176.232 176.117 -0.115 0.000 1.088 334 I CA 0.056 61.351 61.300 -0.009 0.000 1.397 334 I CB -0.029 37.999 38.000 0.047 0.000 1.414 334 I HN 0.283 nan 8.210 nan 0.000 0.566 335 Y N 5.439 125.776 120.300 0.060 0.000 2.406 335 Y HA 0.608 5.170 4.550 0.020 0.000 0.340 335 Y C -0.291 175.643 175.900 0.057 0.000 0.975 335 Y CA -0.693 57.440 58.100 0.056 0.000 1.056 335 Y CB 1.481 39.933 38.460 -0.014 0.000 1.210 335 Y HN 0.264 nan 8.280 nan 0.000 0.448 336 I N 4.183 124.870 120.570 0.195 0.000 2.378 336 I HA 0.530 4.712 4.170 0.020 0.000 0.291 336 I C -0.993 175.146 176.117 0.038 0.000 0.992 336 I CA -1.045 60.293 61.300 0.065 0.000 1.154 336 I CB 1.515 39.508 38.000 -0.012 0.000 1.315 336 I HN 0.242 nan 8.210 nan 0.000 0.448 337 V N 4.634 124.529 119.914 -0.032 0.000 2.555 337 V HA 0.638 4.770 4.120 0.020 0.000 0.302 337 V C 0.158 176.206 176.094 -0.077 0.000 1.038 337 V CA -0.407 61.855 62.300 -0.063 0.000 0.887 337 V CB 1.869 33.575 31.823 -0.195 0.000 0.991 337 V HN 0.909 nan 8.190 nan 0.000 0.434 338 T N 0.196 114.680 114.554 -0.117 0.000 2.838 338 T HA 0.625 4.987 4.350 0.020 0.000 0.292 338 T C -0.384 173.975 174.700 -0.568 0.000 1.113 338 T CA -0.882 61.036 62.100 -0.303 0.000 1.008 338 T CB 1.856 70.616 68.868 -0.179 0.000 1.259 338 T HN 0.823 nan 8.240 nan 0.000 0.520 339 E N 0.074 119.701 120.200 -0.955 0.000 2.425 339 E HA 0.212 4.574 4.350 0.020 0.000 0.258 339 E C -1.215 175.302 176.600 -0.139 0.000 1.151 339 E CA -0.769 55.201 56.400 -0.716 0.000 0.958 339 E CB 0.283 29.711 29.700 -0.453 0.000 0.968 339 E HN 0.598 nan 8.360 nan 0.000 0.451 340 Y N 1.213 121.463 120.300 -0.084 0.000 2.387 340 Y HA 0.309 4.872 4.550 0.021 0.000 0.330 340 Y C -0.612 175.287 175.900 -0.003 0.000 1.133 340 Y CA -1.261 56.830 58.100 -0.015 0.000 1.152 340 Y CB 1.507 39.990 38.460 0.038 0.000 1.215 340 Y HN 0.441 nan 8.280 nan 0.000 0.466 341 M N 5.379 124.599 119.600 -0.632 0.000 2.023 341 M HA 0.154 4.646 4.480 0.020 0.000 0.325 341 M C 1.113 177.115 176.300 -0.496 0.000 0.963 341 M CA -0.365 54.700 55.300 -0.392 0.000 0.928 341 M CB 1.007 33.450 32.600 -0.261 0.000 1.429 341 M HN 0.887 nan 8.290 nan 0.000 0.404 342 S N 2.702 118.280 115.700 -0.203 0.000 2.421 342 S HA -0.227 4.255 4.470 0.020 0.000 0.239 342 S C 1.249 175.826 174.600 -0.038 0.000 1.054 342 S CA 1.640 59.826 58.200 -0.022 0.000 1.035 342 S CB -0.261 62.981 63.200 0.070 0.000 0.840 342 S HN 0.686 nan 8.310 nan 0.000 0.475 343 K N 1.285 121.621 120.400 -0.108 0.000 2.372 343 K HA 0.443 4.775 4.320 0.020 0.000 0.200 343 K C 1.166 177.750 176.600 -0.027 0.000 1.022 343 K CA 0.342 56.601 56.287 -0.046 0.000 1.125 343 K CB 0.460 32.852 32.500 -0.180 0.000 0.855 343 K HN 0.556 nan 8.250 nan 0.000 0.524 344 G N 1.109 109.843 108.800 -0.110 0.000 2.645 344 G HA2 -0.316 3.656 3.960 0.020 0.000 0.239 344 G HA3 -0.316 3.656 3.960 0.020 0.000 0.239 344 G C -0.206 174.687 174.900 -0.012 0.000 1.331 344 G CA -0.278 44.781 45.100 -0.069 0.000 0.890 344 G HN 0.366 nan 8.290 nan 0.000 0.572 345 S N -0.560 115.169 115.700 0.049 0.000 2.572 345 S HA 0.378 4.861 4.470 0.020 0.000 0.279 345 S C 1.560 176.230 174.600 0.117 0.000 1.341 345 S CA 0.415 58.685 58.200 0.116 0.000 1.043 345 S CB 1.514 64.807 63.200 0.155 0.000 0.887 345 S HN 1.984 nan 8.310 nan 0.000 0.516 346 L N 2.707 123.990 121.223 0.099 0.000 2.083 346 L HA 0.015 4.367 4.340 0.020 0.000 0.209 346 L C 2.061 179.035 176.870 0.174 0.000 1.083 346 L CA 1.650 56.566 54.840 0.127 0.000 0.752 346 L CB -1.188 40.915 42.059 0.074 0.000 0.899 346 L HN 0.847 nan 8.230 nan 0.000 0.433 347 L N -0.216 121.082 121.223 0.125 0.000 1.989 347 L HA -0.225 4.127 4.340 0.020 0.000 0.211 347 L C 2.052 178.991 176.870 0.115 0.000 1.071 347 L CA 2.097 57.004 54.840 0.112 0.000 0.749 347 L CB -1.085 41.024 42.059 0.083 0.000 0.890 347 L HN 0.334 nan 8.230 nan 0.000 0.431 348 D N -1.178 119.293 120.400 0.118 0.000 2.144 348 D HA -0.216 4.436 4.640 0.020 0.000 0.200 348 D C 2.020 178.400 176.300 0.134 0.000 0.978 348 D CA 1.278 55.340 54.000 0.102 0.000 0.833 348 D CB -0.348 40.504 40.800 0.087 0.000 0.961 348 D HN 0.385 nan 8.370 nan 0.000 0.470 349 F N 1.034 121.000 119.950 0.026 0.000 2.102 349 F HA -0.146 4.393 4.527 0.021 0.000 0.298 349 F C 2.004 177.822 175.800 0.030 0.000 1.105 349 F CA 0.755 58.772 58.000 0.029 0.000 1.239 349 F CB -0.218 38.800 39.000 0.029 0.000 0.991 349 F HN -0.138 nan 8.300 nan 0.000 0.474 350 L N 1.162 122.456 121.223 0.118 0.000 2.042 350 L HA -0.221 4.132 4.340 0.020 0.000 0.210 350 L C 2.410 179.252 176.870 -0.047 0.000 1.076 350 L CA 2.089 56.943 54.840 0.025 0.000 0.749 350 L CB -1.045 41.072 42.059 0.096 0.000 0.893 350 L HN 0.289 nan 8.230 nan 0.000 0.432 351 K N -1.735 118.654 120.400 -0.018 0.000 2.379 351 K HA 0.184 4.516 4.320 0.020 0.000 0.194 351 K C 1.060 177.623 176.600 -0.062 0.000 1.031 351 K CA 0.498 56.767 56.287 -0.030 0.000 1.037 351 K CB -0.105 32.399 32.500 0.006 0.000 0.824 351 K HN 0.226 nan 8.250 nan 0.000 0.516 352 G N 1.869 110.617 108.800 -0.087 0.000 2.535 352 G HA2 -0.074 3.898 3.960 0.020 0.000 0.282 352 G HA3 -0.074 3.898 3.960 0.020 0.000 0.282 352 G C 0.478 175.291 174.900 -0.144 0.000 1.350 352 G CA -0.245 44.800 45.100 -0.092 0.000 1.039 352 G HN 0.293 nan 8.290 nan 0.000 0.509 353 E N -1.130 119.007 120.200 -0.105 0.000 2.187 353 E HA -0.224 4.139 4.350 0.020 0.000 0.199 353 E C 2.170 178.690 176.600 -0.133 0.000 1.004 353 E CA 1.328 57.674 56.400 -0.091 0.000 0.813 353 E CB -0.095 29.600 29.700 -0.008 0.000 0.736 353 E HN 0.314 nan 8.360 nan 0.000 0.468 354 M N -0.159 119.298 119.600 -0.238 0.000 2.288 354 M HA 0.007 4.500 4.480 0.020 0.000 0.266 354 M C 2.367 178.475 176.300 -0.321 0.000 1.072 354 M CA 1.235 56.353 55.300 -0.303 0.000 1.132 354 M CB -1.120 30.968 32.600 -0.855 0.000 1.386 354 M HN 0.279 nan 8.290 nan 0.000 0.432 355 G N 1.623 110.212 108.800 -0.352 0.000 2.507 355 G HA2 -0.272 3.700 3.960 0.020 0.000 0.221 355 G HA3 -0.272 3.700 3.960 0.020 0.000 0.221 355 G C 1.548 176.331 174.900 -0.196 0.000 1.119 355 G CA 1.365 46.326 45.100 -0.231 0.000 0.751 355 G HN 0.642 nan 8.290 nan 0.000 0.574 356 K N -0.646 119.567 120.400 -0.313 0.000 2.288 356 K HA -0.005 4.327 4.320 0.020 0.000 0.201 356 K C 1.706 178.071 176.600 -0.391 0.000 1.048 356 K CA 0.954 57.006 56.287 -0.392 0.000 0.956 356 K CB -0.328 31.836 32.500 -0.560 0.000 0.746 356 K HN 0.476 nan 8.250 nan 0.000 0.461 357 Y N 1.456 121.727 120.300 -0.047 0.000 2.497 357 Y HA 0.241 4.803 4.550 0.020 0.000 0.265 357 Y C 0.746 176.646 175.900 0.000 0.000 1.111 357 Y CA -0.795 57.293 58.100 -0.020 0.000 1.288 357 Y CB 0.340 38.788 38.460 -0.020 0.000 1.082 357 Y HN -0.162 nan 8.280 nan 0.000 0.536 358 L N 2.363 123.649 121.223 0.105 0.000 2.455 358 L HA 0.116 4.468 4.340 0.020 0.000 0.272 358 L C 0.255 177.176 176.870 0.085 0.000 1.174 358 L CA 0.121 55.020 54.840 0.099 0.000 0.869 358 L CB 0.212 42.320 42.059 0.082 0.000 1.130 358 L HN 0.108 nan 8.230 nan 0.000 0.474 359 R N 1.761 122.318 120.500 0.094 0.000 2.923 359 R HA 0.303 4.656 4.340 0.020 0.000 0.252 359 R C 0.865 177.217 176.300 0.087 0.000 1.130 359 R CA -0.975 55.189 56.100 0.105 0.000 1.043 359 R CB 0.850 31.229 30.300 0.131 0.000 1.205 359 R HN 0.489 nan 8.270 nan 0.000 0.495 360 L N 1.983 123.274 121.223 0.113 0.000 2.051 360 L HA -0.141 4.211 4.340 0.020 0.000 0.214 360 L C -0.869 176.042 176.870 0.068 0.000 1.076 360 L CA 2.467 57.360 54.840 0.089 0.000 0.758 360 L CB -1.389 40.744 42.059 0.122 0.000 0.890 360 L HN 0.356 nan 8.230 nan 0.000 0.433 361 P HA -0.159 nan 4.420 nan 0.000 0.216 361 P C 1.399 178.682 177.300 -0.029 0.000 1.150 361 P CA 1.250 64.156 63.100 -0.323 0.000 0.837 361 P CB 0.152 31.529 31.700 -0.539 0.000 0.786 362 Q N -0.945 118.859 119.800 0.008 0.000 2.083 362 Q HA -0.016 4.336 4.340 0.020 0.000 0.198 362 Q C 2.118 178.166 176.000 0.080 0.000 0.969 362 Q CA 1.175 57.012 55.803 0.057 0.000 0.838 362 Q CB -1.057 27.731 28.738 0.084 0.000 0.900 362 Q HN 0.223 nan 8.270 nan 0.000 0.436 363 L N -0.677 120.593 121.223 0.078 0.000 2.141 363 L HA -0.125 4.227 4.340 0.020 0.000 0.209 363 L C 2.027 178.923 176.870 0.044 0.000 1.094 363 L CA 0.584 55.463 54.840 0.065 0.000 0.763 363 L CB -0.357 41.732 42.059 0.050 0.000 0.908 363 L HN 0.083 nan 8.230 nan 0.000 0.437 364 V N -0.118 119.831 119.914 0.057 0.000 2.548 364 V HA -0.258 3.874 4.120 0.020 0.000 0.249 364 V C 2.099 178.240 176.094 0.077 0.000 1.055 364 V CA 1.947 64.258 62.300 0.019 0.000 1.065 364 V CB -0.285 31.528 31.823 -0.016 0.000 0.681 364 V HN 0.491 nan 8.190 nan 0.000 0.462 365 D N -0.264 120.201 120.400 0.109 0.000 2.144 365 D HA -0.188 4.464 4.640 0.020 0.000 0.200 365 D C 2.164 178.514 176.300 0.084 0.000 0.978 365 D CA 1.412 55.471 54.000 0.098 0.000 0.833 365 D CB -0.084 40.766 40.800 0.082 0.000 0.961 365 D HN 0.366 nan 8.370 nan 0.000 0.470 366 M N 0.048 119.694 119.600 0.076 0.000 2.175 366 M HA -0.052 4.440 4.480 0.020 0.000 0.264 366 M C 2.370 178.727 176.300 0.095 0.000 1.063 366 M CA 1.386 56.727 55.300 0.069 0.000 1.119 366 M CB -0.202 32.437 32.600 0.065 0.000 1.377 366 M HN 0.131 nan 8.290 nan 0.000 0.415 367 A N 0.521 123.401 122.820 0.101 0.000 1.930 367 A HA -0.003 4.329 4.320 0.020 0.000 0.217 367 A C 2.397 180.159 177.584 0.296 0.000 1.175 367 A CA 1.773 53.920 52.037 0.184 0.000 0.627 367 A CB -0.853 18.210 19.000 0.105 0.000 0.815 367 A HN 0.480 nan 8.150 nan 0.000 0.443 368 A N -0.526 122.404 122.820 0.184 0.000 1.902 368 A HA -0.219 4.113 4.320 0.020 0.000 0.217 368 A C 2.123 179.784 177.584 0.127 0.000 1.181 368 A CA 1.663 53.790 52.037 0.149 0.000 0.623 368 A CB -0.553 18.510 19.000 0.105 0.000 0.818 368 A HN 0.666 nan 8.150 nan 0.000 0.443 369 Q N -0.545 119.324 119.800 0.115 0.000 2.079 369 Q HA -0.084 4.268 4.340 0.020 0.000 0.200 369 Q C 2.061 178.118 176.000 0.095 0.000 0.974 369 Q CA 1.488 57.348 55.803 0.094 0.000 0.840 369 Q CB -0.321 28.459 28.738 0.071 0.000 0.898 369 Q HN 0.742 nan 8.270 nan 0.000 0.430 370 I N 0.762 121.414 120.570 0.137 0.000 2.226 370 I HA -0.264 3.919 4.170 0.020 0.000 0.245 370 I C 2.460 178.630 176.117 0.089 0.000 1.100 370 I CA 0.925 62.314 61.300 0.147 0.000 1.374 370 I CB -0.455 37.706 38.000 0.268 0.000 1.057 370 I HN 0.153 nan 8.210 nan 0.000 0.413 371 A N -0.116 122.782 122.820 0.130 0.000 1.940 371 A HA -0.251 4.081 4.320 0.020 0.000 0.219 371 A C 2.503 180.045 177.584 -0.071 0.000 1.176 371 A CA 2.274 54.267 52.037 -0.073 0.000 0.631 371 A CB -0.782 18.177 19.000 -0.068 0.000 0.814 371 A HN 0.411 nan 8.150 nan 0.000 0.446 372 S N -0.664 115.035 115.700 -0.002 0.000 2.368 372 S HA -0.024 4.459 4.470 0.020 0.000 0.225 372 S C 2.058 176.570 174.600 -0.146 0.000 1.030 372 S CA 1.742 59.945 58.200 0.005 0.000 0.999 372 S CB -0.701 62.565 63.200 0.109 0.000 0.844 372 S HN 0.688 nan 8.310 nan 0.000 0.459 373 G N 1.415 110.130 108.800 -0.141 0.000 2.418 373 G HA2 -0.156 3.817 3.960 0.020 0.000 0.217 373 G HA3 -0.156 3.817 3.960 0.020 0.000 0.217 373 G C 1.447 176.180 174.900 -0.277 0.000 1.158 373 G CA 0.978 45.928 45.100 -0.249 0.000 0.771 373 G HN 0.428 nan 8.290 nan 0.000 0.545 374 M N 1.129 120.503 119.600 -0.376 0.000 2.296 374 M HA 0.159 4.651 4.480 0.020 0.000 0.265 374 M C 2.883 178.856 176.300 -0.545 0.000 1.064 374 M CA 0.806 55.686 55.300 -0.699 0.000 1.109 374 M CB -0.993 30.636 32.600 -1.619 0.000 1.396 374 M HN 0.319 nan 8.290 nan 0.000 0.430 375 A N -1.184 121.471 122.820 -0.275 0.000 2.015 375 A HA -0.193 4.139 4.320 0.020 0.000 0.219 375 A C 2.077 179.637 177.584 -0.041 0.000 1.163 375 A CA 1.040 53.051 52.037 -0.043 0.000 0.646 375 A CB -0.881 18.140 19.000 0.034 0.000 0.806 375 A HN 0.503 nan 8.150 nan 0.000 0.448 376 Y N 0.301 120.443 120.300 -0.263 0.000 2.220 376 Y HA -0.094 4.466 4.550 0.018 0.000 0.291 376 Y C 2.223 178.049 175.900 -0.123 0.000 1.129 376 Y CA 1.660 59.623 58.100 -0.230 0.000 1.161 376 Y CB -0.304 37.845 38.460 -0.518 0.000 0.997 376 Y HN 0.042 nan 8.280 nan 0.000 0.522 377 V N 0.902 120.700 119.914 -0.193 0.000 2.392 377 V HA -0.309 3.823 4.120 0.020 0.000 0.249 377 V C 2.369 178.410 176.094 -0.089 0.000 1.059 377 V CA 2.318 64.516 62.300 -0.170 0.000 1.051 377 V CB -0.673 31.089 31.823 -0.101 0.000 0.658 377 V HN 0.500 nan 8.190 nan 0.000 0.455 378 E N 0.158 120.320 120.200 -0.064 0.000 2.051 378 E HA -0.231 4.131 4.350 0.020 0.000 0.192 378 E C 2.491 179.088 176.600 -0.004 0.000 0.991 378 E CA 1.275 57.696 56.400 0.035 0.000 0.799 378 E CB -0.067 29.713 29.700 0.134 0.000 0.748 378 E HN 0.513 nan 8.360 nan 0.000 0.449 379 R N -0.413 120.057 120.500 -0.051 0.000 2.096 379 R HA -0.075 4.277 4.340 0.020 0.000 0.235 379 R C 2.096 178.345 176.300 -0.085 0.000 1.127 379 R CA 1.247 57.317 56.100 -0.051 0.000 0.968 379 R CB -0.117 30.160 30.300 -0.038 0.000 0.861 379 R HN 0.311 nan 8.270 nan 0.000 0.440 380 M N 0.151 119.651 119.600 -0.167 0.000 2.618 380 M HA 0.028 4.520 4.480 0.020 0.000 0.240 380 M C -0.171 176.145 176.300 0.027 0.000 1.123 380 M CA 0.662 55.916 55.300 -0.077 0.000 1.060 380 M CB -0.928 31.569 32.600 -0.172 0.000 1.535 380 M HN 0.213 nan 8.290 nan 0.000 0.507 381 N N -0.826 117.868 118.700 -0.010 0.000 2.776 381 N HA -0.215 4.538 4.740 0.020 0.000 0.249 381 N C -1.084 174.344 175.510 -0.136 0.000 1.111 381 N CA 0.242 53.254 53.050 -0.063 0.000 0.711 381 N CB -1.353 37.064 38.487 -0.116 0.000 1.065 381 N HN 0.302 nan 8.380 nan 0.000 0.556 382 Y N -0.587 119.674 120.300 -0.066 0.000 2.568 382 Y HA 0.724 5.285 4.550 0.018 0.000 0.327 382 Y C 0.759 176.656 175.900 -0.005 0.000 1.163 382 Y CA -0.742 57.328 58.100 -0.050 0.000 1.219 382 Y CB 1.181 39.590 38.460 -0.085 0.000 1.308 382 Y HN -0.206 nan 8.280 nan 0.000 0.503 383 V N 0.826 120.853 119.914 0.188 0.000 2.769 383 V HA 0.174 4.306 4.120 0.020 0.000 0.312 383 V C 0.309 176.498 176.094 0.159 0.000 1.061 383 V CA -0.674 61.730 62.300 0.174 0.000 0.931 383 V CB 1.672 33.592 31.823 0.161 0.000 1.010 383 V HN 0.878 nan 8.190 nan 0.000 0.433 384 H N 3.223 122.350 119.070 0.094 0.000 2.316 384 H HA 0.180 4.748 4.556 0.019 0.000 0.314 384 H C 1.379 176.725 175.328 0.029 0.000 1.057 384 H CA 1.871 57.941 56.048 0.037 0.000 1.402 384 H CB 0.496 30.273 29.762 0.026 0.000 1.443 384 H HN 0.720 nan 8.280 nan 0.000 0.559 385 R N -0.983 119.748 120.500 0.386 0.000 3.426 385 R HA -0.158 4.195 4.340 0.020 0.000 0.478 385 R C -0.413 176.063 176.300 0.292 0.000 0.673 385 R CA 1.272 57.547 56.100 0.290 0.000 1.455 385 R CB -1.522 28.708 30.300 -0.117 0.000 2.122 385 R HN 0.352 nan 8.270 nan 0.000 0.418 386 D N 0.263 120.907 120.400 0.405 0.000 2.914 386 D HA 0.156 4.808 4.640 0.020 0.000 0.349 386 D C -1.017 175.185 176.300 -0.163 0.000 1.540 386 D CA -0.422 53.668 54.000 0.151 0.000 0.778 386 D CB 0.433 41.292 40.800 0.099 0.000 1.213 386 D HN 0.049 nan 8.370 nan 0.000 0.451 387 L N 2.507 123.491 121.223 -0.398 0.000 2.462 387 L HA 0.381 4.733 4.340 0.020 0.000 0.272 387 L C 0.105 176.891 176.870 -0.140 0.000 1.166 387 L CA 0.908 55.450 54.840 -0.498 0.000 0.880 387 L CB -0.193 41.722 42.059 -0.239 0.000 1.142 387 L HN 0.324 nan 8.230 nan 0.000 0.473 388 R N 3.426 123.810 120.500 -0.193 0.000 2.829 388 R HA 0.537 4.889 4.340 0.020 0.000 0.283 388 R C 0.074 176.287 176.300 -0.145 0.000 1.013 388 R CA -0.373 55.622 56.100 -0.175 0.000 0.848 388 R CB 0.085 29.974 30.300 -0.684 0.000 1.291 388 R HN 0.373 nan 8.270 nan 0.000 0.496 389 A N 0.904 123.695 122.820 -0.048 0.000 1.948 389 A HA -0.131 4.201 4.320 0.020 0.000 0.220 389 A C 2.133 179.699 177.584 -0.029 0.000 1.177 389 A CA 2.346 54.381 52.037 -0.003 0.000 0.636 389 A CB -0.938 18.109 19.000 0.079 0.000 0.815 389 A HN 0.860 nan 8.150 nan 0.000 0.449 390 A N -0.822 121.942 122.820 -0.093 0.000 2.121 390 A HA -0.078 4.254 4.320 0.020 0.000 0.218 390 A C 1.517 179.102 177.584 0.001 0.000 1.154 390 A CA 1.346 53.372 52.037 -0.019 0.000 0.679 390 A CB -0.318 18.633 19.000 -0.082 0.000 0.795 390 A HN 0.483 nan 8.150 nan 0.000 0.458 391 N N -0.115 118.466 118.700 -0.199 0.000 2.238 391 N HA 0.217 4.969 4.740 0.020 0.000 0.222 391 N C -0.718 174.580 175.510 -0.353 0.000 1.133 391 N CA 0.129 52.883 53.050 -0.492 0.000 0.854 391 N CB 0.553 38.800 38.487 -0.399 0.000 1.041 391 N HN 0.232 nan 8.380 nan 0.000 0.510 392 I N 1.488 121.977 120.570 -0.135 0.000 2.433 392 I HA 0.372 4.555 4.170 0.020 0.000 0.292 392 I C 0.153 176.277 176.117 0.012 0.000 1.001 392 I CA -0.568 60.693 61.300 -0.065 0.000 1.119 392 I CB 1.901 39.885 38.000 -0.027 0.000 1.289 392 I HN -0.241 nan 8.210 nan 0.000 0.438 393 L N 5.724 126.952 121.223 0.009 0.000 2.334 393 L HA 0.637 4.990 4.340 0.020 0.000 0.275 393 L C -0.460 176.365 176.870 -0.074 0.000 1.036 393 L CA -0.930 53.917 54.840 0.012 0.000 0.807 393 L CB 2.169 44.245 42.059 0.029 0.000 1.231 393 L HN 0.211 nan 8.230 nan 0.000 0.438 394 V N 1.297 121.126 119.914 -0.142 0.000 2.495 394 V HA 0.719 4.852 4.120 0.020 0.000 0.298 394 V C 0.432 176.382 176.094 -0.240 0.000 1.031 394 V CA -0.396 61.752 62.300 -0.253 0.000 0.871 394 V CB 1.510 33.028 31.823 -0.508 0.000 0.988 394 V HN 0.919 nan 8.190 nan 0.000 0.432 395 G N 2.221 110.904 108.800 -0.196 0.000 3.107 395 G HA2 0.603 4.575 3.960 0.020 0.000 0.232 395 G HA3 0.603 4.575 3.960 0.020 0.000 0.232 395 G C -0.705 174.125 174.900 -0.117 0.000 1.339 395 G CA -0.486 44.535 45.100 -0.133 0.000 1.033 395 G HN 0.572 nan 8.290 nan 0.000 0.567 396 E N -0.285 119.886 120.200 -0.049 0.000 2.422 396 E HA 0.073 4.435 4.350 0.020 0.000 0.260 396 E C 0.916 177.501 176.600 -0.025 0.000 1.108 396 E CA 0.476 56.864 56.400 -0.020 0.000 0.943 396 E CB 0.221 29.928 29.700 0.012 0.000 0.961 396 E HN 0.605 nan 8.360 nan 0.000 0.443 397 N N 1.988 120.686 118.700 -0.004 0.000 2.710 397 N HA -0.280 4.473 4.740 0.020 0.000 0.249 397 N C -0.696 174.807 175.510 -0.011 0.000 1.059 397 N CA 0.288 53.340 53.050 0.003 0.000 0.720 397 N CB -0.647 37.844 38.487 0.006 0.000 0.983 397 N HN 0.458 nan 8.380 nan 0.000 0.544 398 L N -2.699 118.497 121.223 -0.045 0.000 4.001 398 L HA -0.234 4.118 4.340 0.020 0.000 0.413 398 L C 0.012 176.838 176.870 -0.073 0.000 1.185 398 L CA 0.903 55.696 54.840 -0.078 0.000 0.963 398 L CB -2.110 39.951 42.059 0.003 0.000 1.976 398 L HN 0.155 nan 8.230 nan 0.000 0.939 399 V N -0.776 119.095 119.914 -0.071 0.000 2.637 399 V HA 0.154 4.286 4.120 0.020 0.000 0.296 399 V C 0.845 176.896 176.094 -0.071 0.000 1.046 399 V CA -0.045 62.226 62.300 -0.048 0.000 1.066 399 V CB 1.249 33.051 31.823 -0.036 0.000 0.968 399 V HN 0.463 nan 8.190 nan 0.000 0.483 400 C N 5.698 124.975 119.300 -0.037 0.000 2.455 400 C HA 0.656 5.128 4.460 0.020 0.000 0.320 400 C C -0.034 174.949 174.990 -0.012 0.000 1.226 400 C CA -1.195 57.801 59.018 -0.037 0.000 1.569 400 C CB 1.170 28.902 27.740 -0.012 0.000 2.200 400 C HN 0.882 nan 8.230 nan 0.000 0.491 401 K N 1.888 122.275 120.400 -0.021 0.000 2.464 401 K HA 0.597 4.930 4.320 0.020 0.000 0.253 401 K C -1.257 175.329 176.600 -0.023 0.000 0.933 401 K CA -0.625 55.656 56.287 -0.011 0.000 0.801 401 K CB 2.154 34.644 32.500 -0.015 0.000 1.271 401 K HN 0.389 nan 8.250 nan 0.000 0.430 402 V N 2.082 121.984 119.914 -0.021 0.000 2.614 402 V HA 0.422 4.554 4.120 0.020 0.000 0.291 402 V C 0.191 176.251 176.094 -0.057 0.000 1.049 402 V CA 0.076 62.358 62.300 -0.031 0.000 1.038 402 V CB 0.877 32.696 31.823 -0.007 0.000 0.980 402 V HN 0.973 nan 8.190 nan 0.000 0.481 403 A N 3.657 126.405 122.820 -0.120 0.000 2.504 403 A HA 0.842 5.174 4.320 0.020 0.000 0.285 403 A C -1.214 176.187 177.584 -0.304 0.000 1.261 403 A CA -0.490 51.411 52.037 -0.226 0.000 0.741 403 A CB 1.981 20.801 19.000 -0.300 0.000 1.327 403 A HN 0.666 nan 8.150 nan 0.000 0.441 404 D N -0.727 119.436 120.400 -0.396 0.000 2.337 404 D HA 0.414 5.067 4.640 0.020 0.000 0.238 404 D C -0.974 175.206 176.300 -0.199 0.000 1.331 404 D CA -0.302 53.490 54.000 -0.347 0.000 0.967 404 D CB 0.036 40.611 40.800 -0.375 0.000 1.382 404 D HN 0.159 nan 8.370 nan 0.000 0.549 405 F N 1.621 121.550 119.950 -0.036 0.000 2.795 405 F HA 0.276 4.816 4.527 0.021 0.000 0.303 405 F C 2.203 177.983 175.800 -0.032 0.000 1.186 405 F CA 0.118 58.096 58.000 -0.036 0.000 1.415 405 F CB -0.644 38.337 39.000 -0.031 0.000 1.106 405 F HN 0.580 nan 8.300 nan 0.000 0.558 406 G N 0.807 109.644 108.800 0.063 0.000 2.269 406 G HA2 -0.343 3.629 3.960 0.020 0.000 0.277 406 G HA3 -0.343 3.629 3.960 0.020 0.000 0.277 406 G C 0.680 175.605 174.900 0.043 0.000 1.008 406 G CA 0.347 45.464 45.100 0.030 0.000 0.774 406 G HN 0.395 nan 8.290 nan 0.000 0.511 422 A N -0.590 122.299 122.820 0.116 0.000 2.594 422 A HA 0.703 5.035 4.320 0.020 0.000 0.307 422 A C -1.224 176.412 177.584 0.087 0.000 1.203 422 A CA -0.436 51.639 52.037 0.064 0.000 0.644 422 A CB 0.333 19.340 19.000 0.012 0.000 1.349 422 A HN 0.105 nan 8.150 nan 0.000 0.510 423 K N 0.172 120.591 120.400 0.032 0.000 2.491 423 K HA 0.193 4.525 4.320 0.020 0.000 0.279 423 K C -1.722 174.908 176.600 0.050 0.000 1.026 423 K CA 0.940 57.259 56.287 0.053 0.000 1.070 423 K CB -0.449 32.056 32.500 0.007 0.000 0.887 423 K HN 0.430 nan 8.250 nan 0.000 0.481 424 F N 5.219 125.208 119.950 0.065 0.000 2.496 424 F HA 0.232 4.771 4.527 0.020 0.000 0.341 424 F C -1.634 174.244 175.800 0.129 0.000 1.134 424 F CA -2.492 55.567 58.000 0.099 0.000 0.968 424 F CB 1.660 40.713 39.000 0.089 0.000 1.205 424 F HN 0.326 nan 8.300 nan 0.000 0.436 425 P HA 0.050 nan 4.420 nan 0.000 0.226 425 P C 1.280 178.892 177.300 0.520 0.000 1.783 425 P CA 0.154 63.497 63.100 0.405 0.000 0.980 425 P CB -0.143 31.716 31.700 0.264 0.000 1.967 426 I N 1.689 122.503 120.570 0.406 0.000 2.185 426 I HA -0.306 3.876 4.170 0.020 0.000 0.246 426 I C 1.766 177.991 176.117 0.179 0.000 1.088 426 I CA 1.895 63.329 61.300 0.224 0.000 1.347 426 I CB -0.359 37.669 38.000 0.048 0.000 1.041 426 I HN -0.043 nan 8.210 nan 0.000 0.415 427 K N -0.576 119.948 120.400 0.208 0.000 2.280 427 K HA -0.146 4.186 4.320 0.020 0.000 0.202 427 K C 1.628 178.279 176.600 0.085 0.000 1.047 427 K CA 1.468 57.790 56.287 0.058 0.000 0.942 427 K CB -0.278 32.134 32.500 -0.147 0.000 0.739 427 K HN 0.548 nan 8.250 nan 0.000 0.457 428 W N 1.093 122.556 121.300 0.270 0.000 3.177 428 W HA 0.119 4.791 4.660 0.019 0.000 0.309 428 W C -0.010 176.720 176.519 0.351 0.000 1.224 428 W CA -0.033 57.497 57.345 0.308 0.000 1.718 428 W CB 0.488 30.084 29.460 0.227 0.000 1.078 428 W HN -0.183 nan 8.180 nan 0.000 0.618 429 T N 1.411 116.221 114.554 0.427 0.000 2.837 429 T HA 0.506 4.868 4.350 0.020 0.000 0.285 429 T C 0.344 174.880 174.700 -0.273 0.000 0.984 429 T CA -0.373 61.852 62.100 0.208 0.000 1.049 429 T CB 2.061 71.110 68.868 0.301 0.000 0.947 429 T HN -0.030 nan 8.240 nan 0.000 0.472 430 A N 5.614 128.092 122.820 -0.569 0.000 2.531 430 A HA 0.309 4.641 4.320 0.020 0.000 0.236 430 A C -0.580 176.466 177.584 -0.898 0.000 1.062 430 A CA -1.072 50.173 52.037 -1.320 0.000 0.760 430 A CB -0.058 18.545 19.000 -0.661 0.000 0.995 430 A HN 0.593 nan 8.150 nan 0.000 0.501 431 P HA -0.261 nan 4.420 nan 0.000 0.215 431 P C 1.130 178.149 177.300 -0.469 0.000 1.157 431 P CA 1.799 64.537 63.100 -0.602 0.000 0.874 431 P CB 0.001 31.401 31.700 -0.500 0.000 0.790 432 E N 0.799 120.788 120.200 -0.352 0.000 2.204 432 E HA -0.146 4.216 4.350 0.020 0.000 0.195 432 E C 1.868 178.325 176.600 -0.238 0.000 0.990 432 E CA 1.611 57.916 56.400 -0.157 0.000 0.821 432 E CB -0.987 28.687 29.700 -0.044 0.000 0.750 432 E HN 0.220 nan 8.360 nan 0.000 0.477 433 A N 1.623 124.182 122.820 -0.434 0.000 1.878 433 A HA 0.329 4.661 4.320 0.020 0.000 0.213 433 A C 2.451 179.713 177.584 -0.537 0.000 1.192 433 A CA 1.396 53.013 52.037 -0.700 0.000 0.619 433 A CB -0.521 17.729 19.000 -1.251 0.000 0.837 433 A HN 0.375 nan 8.150 nan 0.000 0.446 434 A N -0.803 121.729 122.820 -0.479 0.000 2.066 434 A HA 0.205 4.538 4.320 0.020 0.000 0.218 434 A C 2.028 179.250 177.584 -0.604 0.000 1.157 434 A CA 1.143 52.841 52.037 -0.564 0.000 0.670 434 A CB -0.329 18.374 19.000 -0.495 0.000 0.804 434 A HN 0.446 nan 8.150 nan 0.000 0.453 435 L N -2.978 117.895 121.223 -0.583 0.000 2.269 435 L HA 0.089 4.441 4.340 0.020 0.000 0.200 435 L C 1.292 177.779 176.870 -0.639 0.000 1.069 435 L CA 0.666 55.054 54.840 -0.753 0.000 0.804 435 L CB -0.009 41.336 42.059 -1.191 0.000 0.987 435 L HN 0.442 nan 8.230 nan 0.000 0.468 436 Y N -0.237 119.989 120.300 -0.123 0.000 2.584 436 Y HA 0.394 4.956 4.550 0.020 0.000 0.254 436 Y C 1.554 177.452 175.900 -0.003 0.000 1.177 436 Y CA -0.327 57.737 58.100 -0.060 0.000 1.216 436 Y CB -0.115 38.306 38.460 -0.066 0.000 1.172 436 Y HN 0.209 nan 8.280 nan 0.000 0.529 437 G N 1.398 110.267 108.800 0.114 0.000 2.187 437 G HA2 -0.394 3.578 3.960 0.020 0.000 0.261 437 G HA3 -0.394 3.578 3.960 0.020 0.000 0.261 437 G C 0.576 175.632 174.900 0.260 0.000 1.000 437 G CA 0.293 45.554 45.100 0.268 0.000 0.718 437 G HN 0.424 nan 8.290 nan 0.000 0.519 438 R N -0.062 120.486 120.500 0.080 0.000 2.593 438 R HA 0.513 4.865 4.340 0.020 0.000 0.282 438 R C -0.568 175.733 176.300 0.002 0.000 1.300 438 R CA -0.632 55.517 56.100 0.082 0.000 1.221 438 R CB -0.377 29.955 30.300 0.054 0.000 1.157 438 R HN 0.069 nan 8.270 nan 0.000 0.555 439 F N 2.595 122.599 119.950 0.091 0.000 2.411 439 F HA 0.258 4.796 4.527 0.019 0.000 0.355 439 F C 0.929 176.782 175.800 0.089 0.000 1.117 439 F CA 0.131 58.190 58.000 0.099 0.000 1.139 439 F CB 1.657 40.718 39.000 0.102 0.000 1.120 439 F HN 0.396 nan 8.300 nan 0.000 0.493 440 T N 0.024 114.720 114.554 0.237 0.000 2.804 440 T HA 0.335 4.698 4.350 0.020 0.000 0.290 440 T C 0.545 175.373 174.700 0.213 0.000 1.099 440 T CA -0.703 61.508 62.100 0.184 0.000 1.011 440 T CB 1.057 69.996 68.868 0.119 0.000 1.291 440 T HN 0.353 nan 8.240 nan 0.000 0.523 441 I N 0.683 121.368 120.570 0.192 0.000 2.567 441 I HA 0.015 4.197 4.170 0.020 0.000 0.257 441 I C 1.856 178.122 176.117 0.247 0.000 1.184 441 I CA 1.465 62.917 61.300 0.255 0.000 1.451 441 I CB -0.422 37.712 38.000 0.223 0.000 1.089 441 I HN 0.494 nan 8.210 nan 0.000 0.441 442 K N 0.222 120.717 120.400 0.158 0.000 2.228 442 K HA 0.063 4.395 4.320 0.020 0.000 0.202 442 K C 2.232 178.939 176.600 0.179 0.000 1.051 442 K CA 1.272 57.628 56.287 0.115 0.000 0.960 442 K CB -0.525 32.020 32.500 0.076 0.000 0.743 442 K HN 0.541 nan 8.250 nan 0.000 0.458 443 S N 0.891 116.705 115.700 0.190 0.000 2.461 443 S HA -0.059 4.423 4.470 0.020 0.000 0.228 443 S C 1.384 176.188 174.600 0.340 0.000 1.005 443 S CA 0.722 59.040 58.200 0.197 0.000 0.942 443 S CB -0.015 63.206 63.200 0.036 0.000 0.776 443 S HN 0.104 nan 8.310 nan 0.000 0.514 444 D N 1.733 122.355 120.400 0.370 0.000 2.149 444 D HA 0.027 4.679 4.640 0.020 0.000 0.201 444 D C 2.047 178.669 176.300 0.538 0.000 0.972 444 D CA 0.672 54.952 54.000 0.467 0.000 0.835 444 D CB -0.346 40.756 40.800 0.503 0.000 0.966 444 D HN 0.291 nan 8.370 nan 0.000 0.476 445 V N 1.079 121.179 119.914 0.309 0.000 2.407 445 V HA -0.192 3.940 4.120 0.020 0.000 0.248 445 V C 2.151 178.387 176.094 0.236 0.000 1.055 445 V CA 1.129 63.411 62.300 -0.030 0.000 1.049 445 V CB -0.406 31.221 31.823 -0.327 0.000 0.662 445 V HN 0.398 nan 8.190 nan 0.000 0.455 446 W N 1.066 122.475 121.300 0.183 0.000 2.358 446 W HA -0.190 4.481 4.660 0.019 0.000 0.303 446 W C 2.440 179.191 176.519 0.388 0.000 1.208 446 W CA 2.013 59.534 57.345 0.293 0.000 1.274 446 W CB -0.529 29.071 29.460 0.233 0.000 1.138 446 W HN 0.331 nan 8.180 nan 0.000 0.515 447 S N 0.743 116.843 115.700 0.668 0.000 2.382 447 S HA -0.220 4.262 4.470 0.020 0.000 0.228 447 S C 1.572 176.450 174.600 0.463 0.000 1.027 447 S CA 1.530 60.084 58.200 0.591 0.000 0.991 447 S CB -1.070 62.428 63.200 0.496 0.000 0.823 447 S HN 0.306 nan 8.310 nan 0.000 0.469 448 F N 2.657 122.787 119.950 0.299 0.000 2.161 448 F HA -0.066 4.475 4.527 0.025 0.000 0.300 448 F C 2.272 178.137 175.800 0.109 0.000 1.089 448 F CA 1.229 59.363 58.000 0.223 0.000 1.282 448 F CB -0.937 38.226 39.000 0.272 0.000 1.010 448 F HN 0.227 nan 8.300 nan 0.000 0.485 449 G N 0.962 109.832 108.800 0.116 0.000 2.440 449 G HA2 -0.249 3.724 3.960 0.020 0.000 0.218 449 G HA3 -0.249 3.724 3.960 0.020 0.000 0.218 449 G C 1.653 176.638 174.900 0.141 0.000 1.154 449 G CA 1.118 46.117 45.100 -0.168 0.000 0.767 449 G HN 0.352 nan 8.290 nan 0.000 0.552 450 I N 0.629 121.424 120.570 0.375 0.000 2.226 450 I HA -0.064 4.118 4.170 0.020 0.000 0.245 450 I C 2.710 178.904 176.117 0.129 0.000 1.100 450 I CA 0.697 62.130 61.300 0.222 0.000 1.374 450 I CB -1.136 36.934 38.000 0.116 0.000 1.057 450 I HN 0.163 nan 8.210 nan 0.000 0.413 451 L N 0.366 121.661 121.223 0.120 0.000 2.079 451 L HA -0.209 4.143 4.340 0.020 0.000 0.210 451 L C 2.572 179.367 176.870 -0.124 0.000 1.081 451 L CA 1.188 56.047 54.840 0.032 0.000 0.752 451 L CB -0.120 41.891 42.059 -0.080 0.000 0.896 451 L HN 0.173 nan 8.230 nan 0.000 0.433 452 L N -0.786 120.276 121.223 -0.269 0.000 2.131 452 L HA -0.212 4.140 4.340 0.020 0.000 0.210 452 L C 2.658 179.467 176.870 -0.100 0.000 1.092 452 L CA 1.755 56.441 54.840 -0.258 0.000 0.759 452 L CB -0.877 40.981 42.059 -0.336 0.000 0.903 452 L HN 0.491 nan 8.230 nan 0.000 0.435 453 T N -3.679 110.861 114.554 -0.024 0.000 2.857 453 T HA -0.124 4.238 4.350 0.020 0.000 0.266 453 T C 1.570 176.274 174.700 0.007 0.000 1.048 453 T CA 0.859 62.964 62.100 0.008 0.000 1.139 453 T CB -0.189 68.691 68.868 0.021 0.000 0.874 453 T HN 0.369 nan 8.240 nan 0.000 0.455 454 E N 1.178 121.400 120.200 0.037 0.000 2.077 454 E HA -0.011 4.351 4.350 0.020 0.000 0.193 454 E C 2.253 178.883 176.600 0.050 0.000 0.989 454 E CA 1.058 57.507 56.400 0.081 0.000 0.800 454 E CB -0.379 29.425 29.700 0.173 0.000 0.746 454 E HN 0.441 nan 8.360 nan 0.000 0.452 455 L N 0.877 122.111 121.223 0.019 0.000 2.017 455 L HA -0.170 4.182 4.340 0.020 0.000 0.208 455 L C 2.779 179.658 176.870 0.014 0.000 1.073 455 L CA 1.721 56.569 54.840 0.013 0.000 0.745 455 L CB -0.603 41.440 42.059 -0.027 0.000 0.894 455 L HN 0.312 nan 8.230 nan 0.000 0.432 456 T N -5.391 109.163 114.554 -0.000 0.000 3.085 456 T HA -0.060 4.302 4.350 0.020 0.000 0.263 456 T C 1.362 176.070 174.700 0.014 0.000 1.127 456 T CA 0.963 63.068 62.100 0.009 0.000 1.103 456 T CB -0.415 68.454 68.868 0.001 0.000 0.921 456 T HN 0.418 nan 8.240 nan 0.000 0.510 457 T N -1.094 113.468 114.554 0.013 0.000 3.129 457 T HA 0.313 4.675 4.350 0.020 0.000 0.267 457 T C 0.254 174.962 174.700 0.014 0.000 1.018 457 T CA -0.695 61.411 62.100 0.010 0.000 0.903 457 T CB -0.189 68.681 68.868 0.004 0.000 1.067 457 T HN 0.148 nan 8.240 nan 0.000 0.549 458 K N 1.074 121.486 120.400 0.019 0.000 3.162 458 K HA -0.156 4.176 4.320 0.020 0.000 0.268 458 K C 1.060 177.679 176.600 0.031 0.000 1.062 458 K CA 0.709 57.005 56.287 0.016 0.000 0.769 458 K CB -2.409 30.085 32.500 -0.011 0.000 1.274 458 K HN 1.236 nan 8.250 nan 0.000 0.478 459 G N -0.055 108.779 108.800 0.057 0.000 2.147 459 G HA2 -0.331 3.641 3.960 0.020 0.000 0.244 459 G HA3 -0.331 3.641 3.960 0.020 0.000 0.244 459 G C 0.117 175.073 174.900 0.095 0.000 1.005 459 G CA 0.351 45.503 45.100 0.087 0.000 0.713 459 G HN 0.274 nan 8.290 nan 0.000 0.515 460 R N -0.315 120.225 120.500 0.067 0.000 2.641 460 R HA 0.398 4.750 4.340 0.020 0.000 0.269 460 R C 0.907 177.256 176.300 0.082 0.000 1.074 460 R CA -0.463 55.673 56.100 0.060 0.000 1.133 460 R CB 0.721 31.035 30.300 0.024 0.000 1.029 460 R HN 0.154 nan 8.270 nan 0.000 0.488 461 V N 5.856 125.822 119.914 0.087 0.000 2.655 461 V HA 0.059 4.191 4.120 0.020 0.000 0.300 461 V C -1.401 174.661 176.094 -0.054 0.000 1.044 461 V CA -0.885 61.468 62.300 0.088 0.000 1.095 461 V CB 0.735 32.627 31.823 0.115 0.000 0.952 461 V HN 0.686 nan 8.190 nan 0.000 0.485 462 P HA 0.069 nan 4.420 nan 0.000 0.272 462 P C -0.571 176.624 177.300 -0.175 0.000 1.240 462 P CA -0.153 62.732 63.100 -0.358 0.000 0.791 462 P CB 0.128 31.429 31.700 -0.665 0.000 0.978 463 Y N -2.651 117.565 120.300 -0.140 0.000 3.001 463 Y HA -0.167 4.395 4.550 0.020 0.000 0.199 463 Y C -1.347 174.512 175.900 -0.069 0.000 1.320 463 Y CA -0.365 57.686 58.100 -0.081 0.000 0.974 463 Y CB -2.522 35.872 38.460 -0.109 0.000 1.291 463 Y HN 0.390 nan 8.280 nan 0.000 0.465 464 P HA 0.065 nan 4.420 nan 0.000 0.261 464 P C 1.192 178.508 177.300 0.026 0.000 1.173 464 P CA 1.794 64.909 63.100 0.026 0.000 0.760 464 P CB 1.173 32.879 31.700 0.009 0.000 0.783 465 G N 2.291 111.101 108.800 0.017 0.000 2.179 465 G HA2 -0.260 3.712 3.960 0.020 0.000 0.260 465 G HA3 -0.260 3.712 3.960 0.020 0.000 0.260 465 G C 0.051 174.943 174.900 -0.012 0.000 0.977 465 G CA 0.065 45.166 45.100 0.002 0.000 0.641 465 G HN 0.512 nan 8.290 nan 0.000 0.533 466 M N 1.153 120.750 119.600 -0.007 0.000 2.294 466 M HA 0.572 5.064 4.480 0.020 0.000 0.335 466 M C 0.826 177.100 176.300 -0.043 0.000 1.079 466 M CA -0.955 54.318 55.300 -0.044 0.000 0.982 466 M CB 2.244 34.801 32.600 -0.071 0.000 1.651 466 M HN 0.346 nan 8.290 nan 0.000 0.437 467 V N 0.580 120.460 119.914 -0.057 0.000 3.214 467 V HA 0.351 4.483 4.120 0.020 0.000 0.306 467 V C 1.024 177.071 176.094 -0.077 0.000 1.078 467 V CA -0.656 61.617 62.300 -0.045 0.000 1.077 467 V CB 0.506 32.306 31.823 -0.038 0.000 1.121 467 V HN 0.860 nan 8.190 nan 0.000 0.468 468 N N 0.744 119.410 118.700 -0.056 0.000 2.061 468 N HA -0.211 4.541 4.740 0.020 0.000 0.193 468 N C 1.721 177.157 175.510 -0.122 0.000 1.030 468 N CA 2.094 55.094 53.050 -0.082 0.000 0.856 468 N CB -0.804 37.661 38.487 -0.037 0.000 1.023 468 N HN 0.760 nan 8.380 nan 0.000 0.424 469 R N 1.673 122.113 120.500 -0.099 0.000 2.103 469 R HA -0.143 4.210 4.340 0.020 0.000 0.242 469 R C 1.985 178.206 176.300 -0.133 0.000 1.142 469 R CA 1.767 57.802 56.100 -0.107 0.000 0.960 469 R CB -0.384 29.868 30.300 -0.081 0.000 0.858 469 R HN 0.597 nan 8.270 nan 0.000 0.439 470 E N -0.961 119.155 120.200 -0.139 0.000 2.152 470 E HA -0.095 4.268 4.350 0.020 0.000 0.192 470 E C 1.845 178.305 176.600 -0.234 0.000 0.983 470 E CA 1.204 57.504 56.400 -0.167 0.000 0.818 470 E CB -0.295 29.312 29.700 -0.156 0.000 0.758 470 E HN 0.119 nan 8.360 nan 0.000 0.467 471 V N 1.876 121.618 119.914 -0.286 0.000 2.343 471 V HA -0.245 3.888 4.120 0.020 0.000 0.247 471 V C 2.397 178.281 176.094 -0.350 0.000 1.051 471 V CA 1.466 63.493 62.300 -0.455 0.000 1.036 471 V CB -0.486 30.988 31.823 -0.582 0.000 0.654 471 V HN 0.269 nan 8.190 nan 0.000 0.451 472 L N -0.348 120.720 121.223 -0.259 0.000 2.017 472 L HA -0.172 4.180 4.340 0.020 0.000 0.208 472 L C 2.480 179.247 176.870 -0.172 0.000 1.073 472 L CA 1.735 56.444 54.840 -0.219 0.000 0.745 472 L CB -0.712 41.226 42.059 -0.200 0.000 0.894 472 L HN 0.363 nan 8.230 nan 0.000 0.432 473 D N -0.659 119.651 120.400 -0.151 0.000 2.097 473 D HA -0.183 4.469 4.640 0.020 0.000 0.195 473 D C 2.317 178.561 176.300 -0.093 0.000 0.989 473 D CA 1.014 54.947 54.000 -0.112 0.000 0.827 473 D CB -0.143 40.594 40.800 -0.104 0.000 0.966 473 D HN 0.300 nan 8.370 nan 0.000 0.456 474 Q N 0.562 120.286 119.800 -0.126 0.000 2.020 474 Q HA -0.102 4.251 4.340 0.020 0.000 0.202 474 Q C 2.689 178.724 176.000 0.058 0.000 0.982 474 Q CA 1.072 56.825 55.803 -0.082 0.000 0.838 474 Q CB -0.815 27.770 28.738 -0.255 0.000 0.899 474 Q HN 0.404 nan 8.270 nan 0.000 0.423 475 V N -0.625 119.304 119.914 0.024 0.000 2.515 475 V HA -0.194 3.938 4.120 0.020 0.000 0.250 475 V C 2.171 178.302 176.094 0.061 0.000 1.058 475 V CA 2.167 64.528 62.300 0.102 0.000 1.064 475 V CB -0.851 31.011 31.823 0.066 0.000 0.675 475 V HN 0.369 nan 8.190 nan 0.000 0.461 476 E N 1.341 121.533 120.200 -0.014 0.000 2.085 476 E HA -0.287 4.076 4.350 0.020 0.000 0.194 476 E C 2.151 178.762 176.600 0.018 0.000 0.994 476 E CA 1.763 58.149 56.400 -0.024 0.000 0.801 476 E CB -0.198 29.467 29.700 -0.058 0.000 0.743 476 E HN 0.640 nan 8.360 nan 0.000 0.453 477 R N -0.951 119.568 120.500 0.031 0.000 2.335 477 R HA 0.093 4.445 4.340 0.020 0.000 0.223 477 R C 0.897 177.245 176.300 0.080 0.000 0.940 477 R CA 0.475 56.603 56.100 0.047 0.000 1.086 477 R CB 0.489 30.810 30.300 0.035 0.000 1.073 477 R HN 0.451 nan 8.270 nan 0.000 0.504 478 G N 0.201 109.063 108.800 0.103 0.000 2.176 478 G HA2 -0.339 3.634 3.960 0.020 0.000 0.232 478 G HA3 -0.339 3.634 3.960 0.020 0.000 0.232 478 G C -0.079 174.899 174.900 0.129 0.000 0.986 478 G CA -0.174 44.993 45.100 0.112 0.000 0.643 478 G HN 0.432 nan 8.290 nan 0.000 0.522 479 Y N 2.660 122.990 120.300 0.050 0.000 2.597 479 Y HA 0.555 5.117 4.550 0.021 0.000 0.336 479 Y C 0.595 176.541 175.900 0.076 0.000 1.216 479 Y CA 0.081 58.215 58.100 0.056 0.000 1.463 479 Y CB 0.507 38.987 38.460 0.032 0.000 1.303 479 Y HN 0.230 nan 8.280 nan 0.000 0.576 480 R N 5.926 125.941 120.500 -0.807 0.000 2.626 480 R HA 0.293 4.645 4.340 0.020 0.000 0.274 480 R C -0.986 174.857 176.300 -0.762 0.000 1.031 480 R CA -1.068 54.710 56.100 -0.536 0.000 0.898 480 R CB 1.740 31.977 30.300 -0.105 0.000 1.222 480 R HN 0.866 nan 8.270 nan 0.000 0.455 481 M N 4.125 123.420 119.600 -0.508 0.000 2.250 481 M HA 0.098 4.590 4.480 0.020 0.000 0.337 481 M C -1.577 174.736 176.300 0.021 0.000 1.161 481 M CA -0.573 54.573 55.300 -0.257 0.000 1.088 481 M CB 0.231 32.643 32.600 -0.314 0.000 1.639 481 M HN 0.212 nan 8.290 nan 0.000 0.447 482 P HA 0.072 nan 4.420 nan 0.000 0.279 482 P C -0.785 176.284 177.300 -0.385 0.000 1.282 482 P CA -0.680 62.329 63.100 -0.152 0.000 0.788 482 P CB 0.568 32.205 31.700 -0.106 0.000 1.139 483 C N 1.811 120.638 119.300 -0.788 0.000 2.651 483 C HA 0.238 4.711 4.460 0.020 0.000 0.410 483 C C -1.929 172.924 174.990 -0.228 0.000 1.372 483 C CA -1.020 57.601 59.018 -0.662 0.000 1.707 483 C CB -1.631 25.791 27.740 -0.528 0.000 2.501 483 C HN 0.398 nan 8.230 nan 0.000 0.598 484 P HA 0.231 nan 4.420 nan 0.000 0.269 484 P C -2.523 174.757 177.300 -0.033 0.000 1.215 484 P CA -0.628 62.443 63.100 -0.049 0.000 0.780 484 P CB -0.078 31.613 31.700 -0.015 0.000 0.898 485 P HA -0.031 nan 4.420 nan 0.000 0.264 485 P C 0.085 177.394 177.300 0.015 0.000 1.193 485 P CA 0.717 63.814 63.100 -0.005 0.000 0.763 485 P CB 0.019 31.717 31.700 -0.003 0.000 0.810 486 E N -1.538 118.677 120.200 0.025 0.000 3.799 486 E HA -0.267 4.095 4.350 0.020 0.000 0.320 486 E C 0.019 176.670 176.600 0.085 0.000 0.760 486 E CA 0.408 56.840 56.400 0.054 0.000 1.153 486 E CB -1.703 28.032 29.700 0.059 0.000 1.589 486 E HN 0.493 nan 8.360 nan 0.000 0.448 487 C N 2.564 121.901 119.300 0.061 0.000 2.394 487 C HA 0.333 4.805 4.460 0.020 0.000 0.362 487 C C -1.875 173.171 174.990 0.093 0.000 1.268 487 C CA -1.864 57.200 59.018 0.077 0.000 1.828 487 C CB -0.077 27.686 27.740 0.040 0.000 2.442 487 C HN 0.112 nan 8.230 nan 0.000 0.549 488 P HA 0.056 nan 4.420 nan 0.000 0.265 488 P C 0.350 177.735 177.300 0.142 0.000 1.193 488 P CA 0.646 63.841 63.100 0.159 0.000 0.765 488 P CB 0.630 32.473 31.700 0.238 0.000 0.823 489 E N 3.031 123.300 120.200 0.115 0.000 2.209 489 E HA -0.194 4.168 4.350 0.020 0.000 0.196 489 E C 1.792 178.480 176.600 0.146 0.000 0.993 489 E CA 2.049 58.524 56.400 0.125 0.000 0.819 489 E CB -0.670 29.084 29.700 0.091 0.000 0.745 489 E HN 0.494 nan 8.360 nan 0.000 0.477 490 S N -0.507 115.287 115.700 0.156 0.000 2.399 490 S HA -0.155 4.327 4.470 0.020 0.000 0.231 490 S C 1.896 176.645 174.600 0.248 0.000 1.022 490 S CA 1.068 59.386 58.200 0.197 0.000 0.983 490 S CB -0.354 62.967 63.200 0.201 0.000 0.803 490 S HN 0.312 nan 8.310 nan 0.000 0.480 491 L N 1.352 122.709 121.223 0.223 0.000 2.209 491 L HA 0.152 4.504 4.340 0.020 0.000 0.207 491 L C 2.426 179.280 176.870 -0.027 0.000 1.094 491 L CA 1.605 56.498 54.840 0.088 0.000 0.790 491 L CB -0.891 41.155 42.059 -0.021 0.000 0.932 491 L HN 0.519 nan 8.230 nan 0.000 0.447 492 H N -0.939 118.086 119.070 -0.074 0.000 2.423 492 H HA -0.132 4.437 4.556 0.021 0.000 0.297 492 H C 1.186 176.390 175.328 -0.207 0.000 1.075 492 H CA 1.504 57.465 56.048 -0.145 0.000 1.342 492 H CB 0.337 30.058 29.762 -0.069 0.000 1.395 492 H HN 0.364 nan 8.280 nan 0.000 0.530 493 D N 0.854 121.141 120.400 -0.189 0.000 2.144 493 D HA -0.135 4.518 4.640 0.020 0.000 0.199 493 D C 2.352 178.442 176.300 -0.351 0.000 0.984 493 D CA 0.421 54.269 54.000 -0.252 0.000 0.834 493 D CB -0.214 40.537 40.800 -0.082 0.000 0.955 493 D HN 0.322 nan 8.370 nan 0.000 0.465 494 L N 0.386 121.409 121.223 -0.333 0.000 2.046 494 L HA -0.102 4.250 4.340 0.020 0.000 0.208 494 L C 2.293 178.829 176.870 -0.557 0.000 1.077 494 L CA 1.339 55.917 54.840 -0.437 0.000 0.747 494 L CB -0.346 41.455 42.059 -0.430 0.000 0.896 494 L HN -0.042 nan 8.230 nan 0.000 0.432 495 M N -2.034 117.137 119.600 -0.716 0.000 2.080 495 M HA -0.291 4.201 4.480 0.020 0.000 0.260 495 M C 2.403 177.740 176.300 -1.606 0.000 1.068 495 M CA 1.993 56.524 55.300 -1.281 0.000 1.109 495 M CB -0.831 30.904 32.600 -1.442 0.000 1.342 495 M HN 0.342 nan 8.290 nan 0.000 0.405 496 C N 0.241 118.890 119.300 -1.086 0.000 2.411 496 C HA -0.155 4.318 4.460 0.020 0.000 0.279 496 C C 2.674 177.406 174.990 -0.430 0.000 1.288 496 C CA 0.899 59.544 59.018 -0.622 0.000 1.764 496 C CB -1.175 26.300 27.740 -0.443 0.000 1.974 496 C HN 0.567 nan 8.230 nan 0.000 0.498 497 Q N -0.975 118.562 119.800 -0.439 0.000 2.119 497 Q HA -0.157 4.195 4.340 0.020 0.000 0.201 497 Q C 2.282 178.099 176.000 -0.305 0.000 0.972 497 Q CA 1.572 57.189 55.803 -0.309 0.000 0.847 497 Q CB -0.208 28.350 28.738 -0.300 0.000 0.903 497 Q HN 0.711 nan 8.270 nan 0.000 0.433 498 C N -0.583 118.439 119.300 -0.463 0.000 2.446 498 C HA -0.082 4.390 4.460 0.020 0.000 0.279 498 C C 1.168 175.983 174.990 -0.291 0.000 1.366 498 C CA -0.026 58.760 59.018 -0.386 0.000 1.763 498 C CB -0.688 26.758 27.740 -0.490 0.000 1.929 498 C HN 0.622 nan 8.230 nan 0.000 0.509 499 W N 1.404 122.411 121.300 -0.489 0.000 3.269 499 W HA 0.342 5.015 4.660 0.022 0.000 0.413 499 W C 0.661 177.070 176.519 -0.183 0.000 1.057 499 W CA -0.976 55.872 57.345 -0.829 0.000 1.953 499 W CB -1.213 27.631 29.460 -1.026 0.000 1.053 499 W HN 0.295 nan 8.180 nan 0.000 0.753 500 R N 1.261 121.843 120.500 0.138 0.000 2.489 500 R HA -0.002 4.350 4.340 0.020 0.000 0.287 500 R C 1.755 178.230 176.300 0.291 0.000 1.053 500 R CA 0.042 56.236 56.100 0.156 0.000 1.036 500 R CB 0.826 31.156 30.300 0.049 0.000 0.966 500 R HN -0.183 nan 8.270 nan 0.000 0.432 501 K N 1.842 122.388 120.400 0.242 0.000 2.127 501 K HA -0.223 4.109 4.320 0.020 0.000 0.208 501 K C 0.233 176.917 176.600 0.140 0.000 1.047 501 K CA 1.737 58.147 56.287 0.206 0.000 0.927 501 K CB 0.033 32.609 32.500 0.126 0.000 0.716 501 K HN 0.474 nan 8.250 nan 0.000 0.450 502 D N -0.883 119.581 120.400 0.106 0.000 2.274 502 D HA 0.122 4.774 4.640 0.020 0.000 0.239 502 D C -1.967 174.377 176.300 0.073 0.000 1.104 502 D CA -2.411 51.629 54.000 0.067 0.000 0.840 502 D CB 1.588 42.410 40.800 0.036 0.000 1.100 502 D HN -0.107 nan 8.370 nan 0.000 0.477 503 P HA -0.192 nan 4.420 nan 0.000 0.217 503 P C 0.776 178.096 177.300 0.035 0.000 1.162 503 P CA 1.342 64.481 63.100 0.066 0.000 0.901 503 P CB 0.443 32.171 31.700 0.046 0.000 0.793 504 E N -0.529 119.681 120.200 0.016 0.000 2.153 504 E HA -0.182 4.180 4.350 0.020 0.000 0.194 504 E C 1.906 178.490 176.600 -0.027 0.000 0.988 504 E CA 1.061 57.457 56.400 -0.006 0.000 0.811 504 E CB -0.740 28.955 29.700 -0.008 0.000 0.746 504 E HN 0.440 nan 8.360 nan 0.000 0.466 505 E N 0.363 120.552 120.200 -0.018 0.000 2.051 505 E HA -0.118 4.244 4.350 0.020 0.000 0.192 505 E C 0.508 177.060 176.600 -0.079 0.000 0.991 505 E CA 0.441 56.816 56.400 -0.043 0.000 0.799 505 E CB -0.063 29.626 29.700 -0.019 0.000 0.748 505 E HN 0.078 nan 8.360 nan 0.000 0.449 506 R N 1.928 122.396 120.500 -0.053 0.000 2.566 506 R HA -0.034 4.318 4.340 0.020 0.000 0.273 506 R C -2.136 174.067 176.300 -0.162 0.000 0.981 506 R CA -0.427 55.616 56.100 -0.094 0.000 1.091 506 R CB -0.080 30.204 30.300 -0.026 0.000 0.924 506 R HN 0.136 nan 8.270 nan 0.000 0.411 507 P HA -0.001 nan 4.420 nan 0.000 0.272 507 P C -0.529 176.631 177.300 -0.235 0.000 1.240 507 P CA -0.336 62.595 63.100 -0.282 0.000 0.791 507 P CB 0.690 32.200 31.700 -0.317 0.000 0.978 508 T N -2.229 112.235 114.554 -0.151 0.000 2.874 508 T HA 0.268 4.630 4.350 0.020 0.000 0.281 508 T C 1.013 175.625 174.700 -0.147 0.000 0.994 508 T CA -0.289 61.739 62.100 -0.121 0.000 1.015 508 T CB 0.027 68.897 68.868 0.003 0.000 1.028 508 T HN 0.115 nan 8.240 nan 0.000 0.523 509 F N -0.016 119.902 119.950 -0.054 0.000 2.325 509 F HA 0.112 4.649 4.527 0.017 0.000 0.299 509 F C 2.597 178.350 175.800 -0.079 0.000 1.090 509 F CA 1.101 59.018 58.000 -0.139 0.000 1.392 509 F CB -0.407 38.500 39.000 -0.156 0.000 1.053 509 F HN 0.824 nan 8.300 nan 0.000 0.521 510 E N -0.562 119.729 120.200 0.153 0.000 2.077 510 E HA -0.290 4.072 4.350 0.020 0.000 0.193 510 E C 2.186 178.849 176.600 0.105 0.000 0.989 510 E CA 1.282 57.751 56.400 0.114 0.000 0.800 510 E CB -0.374 29.390 29.700 0.107 0.000 0.746 510 E HN 0.509 nan 8.360 nan 0.000 0.452 511 Y N 1.146 121.440 120.300 -0.009 0.000 2.145 511 Y HA -0.185 4.374 4.550 0.015 0.000 0.286 511 Y C 1.979 177.883 175.900 0.006 0.000 1.145 511 Y CA 1.686 59.780 58.100 -0.010 0.000 1.148 511 Y CB -0.317 38.104 38.460 -0.064 0.000 0.981 511 Y HN 0.011 nan 8.280 nan 0.000 0.507 512 L N 0.320 121.513 121.223 -0.049 0.000 2.042 512 L HA -0.295 4.057 4.340 0.020 0.000 0.210 512 L C 2.760 179.597 176.870 -0.056 0.000 1.076 512 L CA 2.044 56.801 54.840 -0.137 0.000 0.749 512 L CB -0.755 41.141 42.059 -0.272 0.000 0.893 512 L HN 0.353 nan 8.230 nan 0.000 0.432 513 Q N -0.059 119.727 119.800 -0.022 0.000 2.050 513 Q HA -0.249 4.104 4.340 0.020 0.000 0.202 513 Q C 2.280 178.293 176.000 0.021 0.000 0.980 513 Q CA 1.924 57.741 55.803 0.023 0.000 0.840 513 Q CB -0.097 28.666 28.738 0.042 0.000 0.898 513 Q HN 0.528 nan 8.270 nan 0.000 0.424 514 A N 0.156 122.968 122.820 -0.013 0.000 1.898 514 A HA -0.174 4.159 4.320 0.020 0.000 0.216 514 A C 1.841 179.397 177.584 -0.046 0.000 1.181 514 A CA 1.200 53.222 52.037 -0.026 0.000 0.620 514 A CB -0.931 18.049 19.000 -0.032 0.000 0.819 514 A HN 0.616 nan 8.150 nan 0.000 0.442 515 F N 0.592 120.371 119.950 -0.286 0.000 2.134 515 F HA -0.126 4.411 4.527 0.017 0.000 0.299 515 F C 1.852 177.598 175.800 -0.090 0.000 1.097 515 F CA 1.767 59.603 58.000 -0.272 0.000 1.264 515 F CB -0.178 38.526 39.000 -0.494 0.000 1.001 515 F HN 0.139 nan 8.300 nan 0.000 0.479 516 L N -0.122 121.196 121.223 0.158 0.000 2.072 516 L HA -0.140 4.212 4.340 0.020 0.000 0.205 516 L C 2.326 179.215 176.870 0.033 0.000 1.079 516 L CA 1.394 56.284 54.840 0.083 0.000 0.752 516 L CB -0.803 41.332 42.059 0.127 0.000 0.906 516 L HN 0.120 nan 8.230 nan 0.000 0.436 517 E N 0.175 120.396 120.200 0.036 0.000 2.110 517 E HA -0.211 4.151 4.350 0.020 0.000 0.193 517 E C 1.069 177.683 176.600 0.024 0.000 0.988 517 E CA 1.261 57.687 56.400 0.043 0.000 0.804 517 E CB -0.018 29.703 29.700 0.036 0.000 0.745 517 E HN 0.444 nan 8.360 nan 0.000 0.458 518 D N -0.778 119.595 120.400 -0.046 0.000 2.339 518 D HA -0.036 4.616 4.640 0.020 0.000 0.217 518 D C 1.081 177.275 176.300 -0.177 0.000 1.050 518 D CA 0.005 53.951 54.000 -0.091 0.000 0.856 518 D CB -0.095 40.628 40.800 -0.128 0.000 0.922 518 D HN 0.148 nan 8.370 nan 0.000 0.518 519 Y N 0.581 120.646 120.300 -0.391 0.000 2.096 519 Y HA -0.316 4.245 4.550 0.019 0.000 0.278 519 Y C 1.344 176.871 175.900 -0.622 0.000 1.192 519 Y CA 1.725 59.443 58.100 -0.637 0.000 1.143 519 Y CB -0.417 37.602 38.460 -0.736 0.000 0.963 519 Y HN -0.040 nan 8.280 nan 0.000 0.505 520 F N -1.442 118.435 119.950 -0.122 0.000 2.811 520 F HA -0.016 4.524 4.527 0.020 0.000 0.301 520 F C 1.908 177.623 175.800 -0.143 0.000 1.151 520 F CA 1.074 58.979 58.000 -0.158 0.000 1.412 520 F CB -0.050 38.921 39.000 -0.049 0.000 1.113 520 F HN -0.040 nan 8.300 nan 0.000 0.579 521 T N -2.510 112.003 114.554 -0.069 0.000 3.085 521 T HA -0.005 4.357 4.350 0.020 0.000 0.241 521 T C 1.967 176.591 174.700 -0.127 0.000 0.988 521 T CA 0.756 62.822 62.100 -0.056 0.000 1.117 521 T CB 0.073 68.925 68.868 -0.027 0.000 0.978 521 T HN 0.007 nan 8.240 nan 0.000 0.454 522 S N 1.166 116.744 115.700 -0.202 0.000 2.458 522 S HA 0.041 4.523 4.470 0.020 0.000 0.223 522 S C 1.927 176.359 174.600 -0.281 0.000 1.019 522 S CA 0.730 58.804 58.200 -0.210 0.000 0.937 522 S CB -0.032 63.043 63.200 -0.210 0.000 0.788 522 S HN 0.444 nan 8.310 nan 0.000 0.511 523 T N 0.317 114.587 114.554 -0.473 0.000 3.056 523 T HA 0.226 4.588 4.350 0.020 0.000 0.243 523 T C 0.486 174.872 174.700 -0.523 0.000 0.995 523 T CA 0.256 62.034 62.100 -0.536 0.000 1.091 523 T CB 0.187 68.557 68.868 -0.830 0.000 0.990 523 T HN 0.077 nan 8.240 nan 0.000 0.464 524 E N 1.722 121.515 120.200 -0.677 0.000 3.898 524 E HA 0.258 4.620 4.350 0.020 0.000 0.219 524 E C -2.047 174.492 176.600 -0.103 0.000 1.207 524 E CA -2.092 54.075 56.400 -0.389 0.000 1.240 524 E CB 1.062 30.436 29.700 -0.542 0.000 1.239 524 E HN 0.127 nan 8.360 nan 0.000 0.422 525 P HA -0.143 nan 4.420 nan 0.000 0.226 525 P C 0.681 178.027 177.300 0.076 0.000 1.153 525 P CA 0.755 63.870 63.100 0.024 0.000 0.777 525 P CB 0.471 32.160 31.700 -0.018 0.000 0.794 526 Q N -0.896 118.945 119.800 0.068 0.000 2.220 526 Q HA -0.013 4.339 4.340 0.020 0.000 0.205 526 Q C 0.286 176.343 176.000 0.095 0.000 0.865 526 Q CA -0.971 54.869 55.803 0.061 0.000 0.960 526 Q CB -1.571 27.182 28.738 0.025 0.000 1.097 526 Q HN 0.241 nan 8.270 nan 0.000 0.493 527 Y N 2.453 122.802 120.300 0.082 0.000 2.811 527 Y HA 0.070 4.632 4.550 0.021 0.000 0.334 527 Y C -0.486 175.467 175.900 0.088 0.000 1.247 527 Y CA 0.597 58.780 58.100 0.138 0.000 1.526 527 Y CB 0.434 39.090 38.460 0.326 0.000 1.284 527 Y HN 0.089 nan 8.280 nan 0.000 0.586 528 Q N 7.471 126.738 119.800 -0.887 0.000 2.285 528 Q HA 0.467 4.819 4.340 0.020 0.000 0.269 528 Q C -2.717 172.753 176.000 -0.883 0.000 1.030 528 Q CA -2.329 53.045 55.803 -0.714 0.000 0.788 528 Q CB 1.854 30.417 28.738 -0.291 0.000 1.266 528 Q HN 0.486 nan 8.270 nan 0.000 0.438 529 P HA 0.227 nan 4.420 nan 0.000 0.264 529 P C -0.461 176.770 177.300 -0.116 0.000 1.183 529 P CA 0.143 63.102 63.100 -0.235 0.000 0.763 529 P CB 0.835 32.498 31.700 -0.062 0.000 0.807 530 G N 1.298 110.090 108.800 -0.014 0.000 3.107 530 G HA2 0.170 4.142 3.960 0.020 0.000 0.232 530 G HA3 0.170 4.142 3.960 0.020 0.000 0.232 530 G C 0.468 175.381 174.900 0.022 0.000 1.339 530 G CA -0.295 44.806 45.100 0.001 0.000 1.033 530 G HN 0.315 nan 8.290 nan 0.000 0.567 531 E N 0.034 120.245 120.200 0.019 0.000 2.047 531 E HA -0.062 4.300 4.350 0.020 0.000 0.191 531 E C 1.788 178.401 176.600 0.022 0.000 0.987 531 E CA 0.991 57.401 56.400 0.016 0.000 0.799 531 E CB 0.098 29.802 29.700 0.007 0.000 0.752 531 E HN 0.430 nan 8.360 nan 0.000 0.449 532 N N -0.717 118.000 118.700 0.029 0.000 2.397 532 N HA 0.136 4.888 4.740 0.020 0.000 0.190 532 N C 0.735 176.280 175.510 0.059 0.000 1.099 532 N CA 0.150 53.217 53.050 0.028 0.000 0.876 532 N CB 1.442 39.938 38.487 0.014 0.000 1.143 532 N HN 0.031 nan 8.380 nan 0.000 0.468 533 L N 0.000 121.278 121.223 0.092 0.000 2.949 533 L HA 0.000 4.352 4.340 0.020 0.000 0.249 533 L CA 0.000 54.930 54.840 0.149 0.000 0.813 533 L CB 0.000 42.145 42.059 0.144 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502