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 3f3v_1_B DATA FIRST_RESID 256 DATA SEQUENCE AKDAWEIPRE SLRLEVKLGQ GCFGEVWMGT WNGTTRVAIK TLKPGTMSPE DATA SEQUENCE AFLQEAQVMK KLRHEKLVQL YAVVSEEPIY IVTEYMSKGC LLDFLKGEMG DATA SEQUENCE KYLRLPQLVD MAAQIASGMA YVERMNYVHR DLRAANILVG ENLVCKVADF DATA SEQUENCE GLXXXXXXXX XXXXXXXXFP 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 52.052 52.037 0.024 0.000 0.836 256 A CB 0.000 19.012 19.000 0.019 0.000 0.831 257 K N 1.171 121.592 120.400 0.035 0.000 2.344 257 K HA 0.439 4.787 4.320 0.047 0.000 0.260 257 K C -0.117 176.521 176.600 0.063 0.000 0.988 257 K CA 0.862 57.179 56.287 0.049 0.000 0.909 257 K CB -0.392 32.133 32.500 0.041 0.000 0.968 257 K HN 1.056 nan 8.250 nan 0.000 0.505 258 D N -2.542 117.914 120.400 0.093 0.000 2.732 258 D HA 0.523 5.191 4.640 0.047 0.000 0.292 258 D C 0.643 176.991 176.300 0.081 0.000 1.135 258 D CA 0.048 54.105 54.000 0.095 0.000 1.071 258 D CB 0.984 41.872 40.800 0.148 0.000 1.457 258 D HN 0.487 nan 8.370 nan 0.000 0.547 259 A N -0.875 121.949 122.820 0.007 0.000 2.248 259 A HA 0.022 4.370 4.320 0.047 0.000 0.210 259 A C 1.169 178.669 177.584 -0.140 0.000 1.174 259 A CA 0.382 52.366 52.037 -0.089 0.000 0.750 259 A CB -1.133 17.764 19.000 -0.172 0.000 0.780 259 A HN 0.587 nan 8.150 nan 0.000 0.478 260 W N 0.102 121.420 121.300 0.029 0.000 2.737 260 W HA 0.120 4.808 4.660 0.047 0.000 0.262 260 W C 0.822 177.349 176.519 0.014 0.000 1.282 260 W CA -0.147 57.213 57.345 0.024 0.000 1.386 260 W CB 0.412 29.878 29.460 0.009 0.000 1.099 260 W HN 0.151 nan 8.180 nan 0.000 0.621 261 E N 1.679 122.005 120.200 0.209 0.000 2.344 261 E HA 0.171 4.549 4.350 0.047 0.000 0.270 261 E C -0.133 176.529 176.600 0.103 0.000 1.021 261 E CA 0.072 56.549 56.400 0.128 0.000 0.887 261 E CB 0.543 30.297 29.700 0.090 0.000 0.997 261 E HN 0.192 nan 8.360 nan 0.000 0.429 262 I N 0.652 121.274 120.570 0.086 0.000 3.108 262 I HA 0.648 4.847 4.170 0.047 0.000 0.312 262 I C -2.534 173.624 176.117 0.069 0.000 1.095 262 I CA -2.470 58.891 61.300 0.102 0.000 1.000 262 I CB 2.061 40.157 38.000 0.159 0.000 1.229 262 I HN 0.197 nan 8.210 nan 0.000 0.454 263 P HA 0.390 nan 4.420 nan 0.000 0.276 263 P C -0.553 176.788 177.300 0.068 0.000 1.261 263 P CA -0.421 62.713 63.100 0.057 0.000 0.800 263 P CB 1.200 32.937 31.700 0.063 0.000 1.066 264 R N -0.017 120.505 120.500 0.038 0.000 2.140 264 R HA -0.002 4.366 4.340 0.047 0.000 0.213 264 R C 2.499 178.855 176.300 0.094 0.000 1.059 264 R CA 1.272 57.413 56.100 0.068 0.000 1.000 264 R CB -1.105 29.202 30.300 0.013 0.000 0.910 264 R HN 0.576 nan 8.270 nan 0.000 0.455 265 E N 1.574 121.814 120.200 0.066 0.000 2.187 265 E HA -0.262 4.116 4.350 0.047 0.000 0.199 265 E C 1.815 178.471 176.600 0.095 0.000 1.004 265 E CA 1.911 58.350 56.400 0.065 0.000 0.813 265 E CB -0.840 28.888 29.700 0.046 0.000 0.736 265 E HN 0.550 nan 8.360 nan 0.000 0.468 266 S N -0.655 115.127 115.700 0.137 0.000 2.481 266 S HA 0.197 4.696 4.470 0.047 0.000 0.231 266 S C 0.717 175.479 174.600 0.271 0.000 0.996 266 S CA 0.740 59.063 58.200 0.206 0.000 0.942 266 S CB -0.567 62.809 63.200 0.293 0.000 0.768 266 S HN 0.710 nan 8.310 nan 0.000 0.520 267 L N 0.712 122.064 121.223 0.215 0.000 2.356 267 L HA 0.702 5.070 4.340 0.047 0.000 0.277 267 L C -0.525 176.406 176.870 0.103 0.000 0.996 267 L CA -1.486 53.469 54.840 0.191 0.000 0.822 267 L CB 1.342 43.494 42.059 0.155 0.000 1.256 267 L HN 0.200 nan 8.230 nan 0.000 0.413 268 R N 2.647 123.192 120.500 0.075 0.000 2.295 268 R HA 0.776 5.145 4.340 0.047 0.000 0.324 268 R C -1.299 174.988 176.300 -0.021 0.000 0.968 268 R CA -0.726 55.385 56.100 0.017 0.000 0.837 268 R CB 1.022 31.337 30.300 0.024 0.000 1.133 268 R HN 0.537 nan 8.270 nan 0.000 0.450 269 L N 3.165 124.320 121.223 -0.115 0.000 2.380 269 L HA 0.219 4.587 4.340 0.047 0.000 0.273 269 L C 0.885 177.732 176.870 -0.038 0.000 1.138 269 L CA 0.552 55.300 54.840 -0.154 0.000 0.832 269 L CB 0.988 42.724 42.059 -0.538 0.000 1.124 269 L HN 0.842 nan 8.230 nan 0.000 0.454 270 E N 1.572 121.876 120.200 0.174 0.000 2.949 270 E HA 0.249 4.627 4.350 0.047 0.000 0.182 270 E C -0.367 176.456 176.600 0.372 0.000 1.154 270 E CA -0.269 56.248 56.400 0.194 0.000 1.205 270 E CB 0.174 29.934 29.700 0.099 0.000 1.865 270 E HN 0.277 nan 8.360 nan 0.000 0.516 271 V N 1.591 121.670 119.914 0.274 0.000 3.262 271 V HA 0.241 4.390 4.120 0.047 0.000 0.313 271 V C 0.020 176.053 176.094 -0.102 0.000 1.070 271 V CA -0.568 61.799 62.300 0.111 0.000 1.049 271 V CB 1.387 33.215 31.823 0.008 0.000 1.157 271 V HN 0.133 nan 8.190 nan 0.000 0.454 272 K N 0.477 120.565 120.400 -0.522 0.000 2.164 272 K HA 0.597 4.945 4.320 0.047 0.000 0.258 272 K C -0.310 176.000 176.600 -0.482 0.000 0.951 272 K CA -0.599 55.060 56.287 -1.046 0.000 0.844 272 K CB 1.301 33.043 32.500 -1.263 0.000 1.099 272 K HN 0.563 nan 8.250 nan 0.000 0.435 273 L N 2.088 123.061 121.223 -0.417 0.000 2.906 273 L HA 0.374 4.742 4.340 0.047 0.000 0.255 273 L C 0.288 177.087 176.870 -0.117 0.000 1.166 273 L CA -0.235 54.513 54.840 -0.153 0.000 0.977 273 L CB 1.154 43.204 42.059 -0.014 0.000 1.313 273 L HN 0.923 nan 8.230 nan 0.000 0.549 274 G N 0.339 109.012 108.800 -0.211 0.000 2.397 274 G HA2 -0.089 3.899 3.960 0.047 0.000 0.453 274 G HA3 -0.089 3.899 3.960 0.047 0.000 0.453 274 G C -0.999 173.855 174.900 -0.077 0.000 1.579 274 G CA -0.836 44.199 45.100 -0.108 0.000 0.906 274 G HN -0.057 nan 8.290 nan 0.000 0.675 275 Q N 0.920 120.693 119.800 -0.046 0.000 2.359 275 Q HA 0.397 4.765 4.340 0.047 0.000 0.249 275 Q C 1.350 177.382 176.000 0.054 0.000 1.181 275 Q CA 0.460 56.270 55.803 0.011 0.000 0.897 275 Q CB 0.509 29.254 28.738 0.011 0.000 1.424 275 Q HN 0.951 nan 8.270 nan 0.000 0.478 276 G N 0.628 109.484 108.800 0.094 0.000 2.732 276 G HA2 -0.104 3.885 3.960 0.047 0.000 0.244 276 G HA3 -0.104 3.885 3.960 0.047 0.000 0.244 276 G C 0.976 175.955 174.900 0.132 0.000 1.226 276 G CA -0.237 44.947 45.100 0.140 0.000 0.860 276 G HN 0.891 nan 8.290 nan 0.000 0.583 277 C N -0.605 118.798 119.300 0.171 0.000 2.495 277 C HA 0.347 4.836 4.460 0.047 0.000 0.275 277 C C 1.870 176.878 174.990 0.030 0.000 1.392 277 C CA 0.000 59.084 59.018 0.110 0.000 1.766 277 C CB -1.050 26.775 27.740 0.143 0.000 1.933 277 C HN 0.488 nan 8.230 nan 0.000 0.519 278 F N 1.602 121.612 119.950 0.098 0.000 2.653 278 F HA 0.490 5.045 4.527 0.047 0.000 0.304 278 F C 1.203 177.056 175.800 0.090 0.000 1.092 278 F CA 0.758 58.820 58.000 0.103 0.000 1.279 278 F CB 0.502 39.594 39.000 0.152 0.000 1.044 278 F HN 0.546 nan 8.300 nan 0.000 0.564 279 G N 0.128 109.053 108.800 0.207 0.000 2.352 279 G HA2 0.150 4.138 3.960 0.047 0.000 0.303 279 G HA3 0.150 4.138 3.960 0.047 0.000 0.303 279 G C -1.373 173.649 174.900 0.202 0.000 1.593 279 G CA -1.210 43.989 45.100 0.165 0.000 0.963 279 G HN -0.054 nan 8.290 nan 0.000 0.685 280 E N -1.169 119.169 120.200 0.230 0.000 2.409 280 E HA 0.471 4.849 4.350 0.047 0.000 0.257 280 E C 0.179 176.948 176.600 0.282 0.000 1.150 280 E CA -0.009 56.544 56.400 0.256 0.000 0.942 280 E CB 1.299 31.299 29.700 0.499 0.000 0.979 280 E HN 0.428 nan 8.360 nan 0.000 0.447 281 V N 1.802 121.789 119.914 0.122 0.000 2.540 281 V HA 0.428 4.576 4.120 0.047 0.000 0.302 281 V C -1.177 174.911 176.094 -0.009 0.000 1.035 281 V CA -0.715 61.662 62.300 0.128 0.000 0.873 281 V CB 0.858 32.715 31.823 0.057 0.000 0.992 281 V HN 0.590 nan 8.190 nan 0.000 0.428 282 W N 3.691 124.973 121.300 -0.030 0.000 2.844 282 W HA 0.724 5.413 4.660 0.048 0.000 0.340 282 W C -0.012 176.486 176.519 -0.036 0.000 1.093 282 W CA -0.761 56.560 57.345 -0.040 0.000 1.212 282 W CB 1.998 31.404 29.460 -0.089 0.000 1.422 282 W HN 0.528 nan 8.180 nan 0.000 0.515 283 M N 2.863 122.552 119.600 0.148 0.000 2.249 283 M HA 0.780 5.289 4.480 0.047 0.000 0.351 283 M C 0.122 176.451 176.300 0.049 0.000 1.180 283 M CA 0.724 56.021 55.300 -0.005 0.000 1.127 283 M CB 0.722 33.218 32.600 -0.174 0.000 1.546 283 M HN 0.528 nan 8.290 nan 0.000 0.461 284 G N 1.544 110.337 108.800 -0.012 0.000 2.619 284 G HA2 0.627 4.615 3.960 0.047 0.000 0.305 284 G HA3 0.627 4.615 3.960 0.047 0.000 0.305 284 G C -1.591 173.331 174.900 0.038 0.000 1.330 284 G CA -0.391 44.725 45.100 0.026 0.000 0.789 284 G HN 0.828 nan 8.290 nan 0.000 0.487 285 T N -2.773 111.828 114.554 0.078 0.000 2.887 285 T HA 0.586 4.964 4.350 0.047 0.000 0.288 285 T C -1.639 173.204 174.700 0.238 0.000 1.021 285 T CA -0.552 61.628 62.100 0.134 0.000 1.000 285 T CB 2.598 71.517 68.868 0.085 0.000 1.034 285 T HN 0.786 nan 8.240 nan 0.000 0.467 286 W N 3.224 124.558 121.300 0.056 0.000 2.475 286 W HA 0.470 5.158 4.660 0.047 0.000 0.317 286 W C -0.166 176.373 176.519 0.034 0.000 1.046 286 W CA -1.358 56.025 57.345 0.063 0.000 1.215 286 W CB -0.025 29.496 29.460 0.102 0.000 1.335 286 W HN 0.894 nan 8.180 nan 0.000 0.471 287 N N 3.683 122.460 118.700 0.128 0.000 2.710 287 N HA -0.210 4.559 4.740 0.047 0.000 0.249 287 N C 1.081 176.562 175.510 -0.049 0.000 1.059 287 N CA 1.859 54.863 53.050 -0.077 0.000 0.720 287 N CB -1.462 36.810 38.487 -0.358 0.000 0.983 287 N HN 1.181 nan 8.380 nan 0.000 0.544 288 G N -0.954 107.864 108.800 0.030 0.000 2.352 288 G HA2 -0.395 3.593 3.960 0.047 0.000 0.295 288 G HA3 -0.395 3.593 3.960 0.047 0.000 0.295 288 G C 0.933 175.829 174.900 -0.007 0.000 0.991 288 G CA 2.181 47.293 45.100 0.019 0.000 0.796 288 G HN 0.949 nan 8.290 nan 0.000 0.511 289 T N -4.464 110.072 114.554 -0.030 0.000 2.969 289 T HA 0.433 4.812 4.350 0.047 0.000 0.258 289 T C 0.647 175.338 174.700 -0.016 0.000 0.962 289 T CA 1.215 63.286 62.100 -0.049 0.000 0.903 289 T CB 0.795 69.595 68.868 -0.115 0.000 1.177 289 T HN 1.242 nan 8.240 nan 0.000 0.511 290 T N 0.487 115.063 114.554 0.036 0.000 3.011 290 T HA 0.565 4.944 4.350 0.047 0.000 0.303 290 T C -0.675 174.151 174.700 0.210 0.000 0.997 290 T CA -0.941 61.228 62.100 0.115 0.000 1.007 290 T CB 1.827 70.751 68.868 0.092 0.000 1.017 290 T HN 0.083 nan 8.240 nan 0.000 0.443 291 R N 1.810 122.415 120.500 0.176 0.000 2.522 291 R HA 0.465 4.833 4.340 0.047 0.000 0.284 291 R C 0.343 176.791 176.300 0.247 0.000 1.032 291 R CA -0.056 56.121 56.100 0.128 0.000 1.049 291 R CB 0.753 31.102 30.300 0.082 0.000 0.956 291 R HN 0.765 nan 8.270 nan 0.000 0.422 292 V N -1.411 118.605 119.914 0.170 0.000 3.159 292 V HA 0.837 4.985 4.120 0.047 0.000 0.308 292 V C -0.726 175.448 176.094 0.134 0.000 1.190 292 V CA -1.295 61.131 62.300 0.210 0.000 1.037 292 V CB 2.114 34.090 31.823 0.255 0.000 1.060 292 V HN 0.778 nan 8.190 nan 0.000 0.437 293 A N 2.615 125.500 122.820 0.109 0.000 2.305 293 A HA 0.905 5.253 4.320 0.047 0.000 0.322 293 A C -0.459 177.135 177.584 0.016 0.000 1.187 293 A CA -0.710 51.381 52.037 0.090 0.000 0.825 293 A CB 0.477 19.514 19.000 0.062 0.000 1.164 293 A HN 0.938 nan 8.150 nan 0.000 0.498 294 I N 1.930 122.523 120.570 0.038 0.000 2.418 294 I HA 0.349 4.547 4.170 0.047 0.000 0.287 294 I C -0.048 176.099 176.117 0.049 0.000 1.008 294 I CA -0.556 60.740 61.300 -0.007 0.000 1.104 294 I CB 1.770 39.702 38.000 -0.113 0.000 1.264 294 I HN 0.627 nan 8.210 nan 0.000 0.438 295 K N 4.989 125.433 120.400 0.074 0.000 2.227 295 K HA 0.449 4.798 4.320 0.047 0.000 0.280 295 K C -0.103 176.690 176.600 0.321 0.000 1.041 295 K CA -0.302 56.094 56.287 0.181 0.000 0.905 295 K CB 1.374 33.943 32.500 0.116 0.000 1.068 295 K HN 0.781 nan 8.250 nan 0.000 0.470 296 T N 0.809 115.543 114.554 0.299 0.000 2.945 296 T HA 0.454 4.833 4.350 0.047 0.000 0.286 296 T C -0.609 174.099 174.700 0.013 0.000 1.025 296 T CA -1.028 61.199 62.100 0.213 0.000 1.039 296 T CB 1.285 70.212 68.868 0.099 0.000 1.068 296 T HN 0.328 nan 8.240 nan 0.000 0.497 297 L N 1.356 122.377 121.223 -0.336 0.000 2.298 297 L HA 0.618 4.986 4.340 0.047 0.000 0.284 297 L C -0.296 176.448 176.870 -0.211 0.000 1.013 297 L CA -0.817 53.658 54.840 -0.609 0.000 0.824 297 L CB 1.137 42.524 42.059 -1.119 0.000 1.221 297 L HN 0.622 nan 8.230 nan 0.000 0.418 298 K N 7.724 128.061 120.400 -0.106 0.000 2.363 298 K HA 0.238 4.586 4.320 0.047 0.000 0.289 298 K C -1.612 174.944 176.600 -0.073 0.000 1.063 298 K CA -1.511 54.739 56.287 -0.062 0.000 0.967 298 K CB 0.666 33.139 32.500 -0.045 0.000 0.987 298 K HN 0.380 nan 8.250 nan 0.000 0.473 299 P HA -0.241 nan 4.420 nan 0.000 0.222 299 P C 0.444 177.721 177.300 -0.038 0.000 1.155 299 P CA 1.485 64.552 63.100 -0.056 0.000 0.890 299 P CB 0.172 31.846 31.700 -0.044 0.000 0.790 300 G N -1.703 107.074 108.800 -0.038 0.000 4.178 300 G HA2 0.302 4.290 3.960 0.047 0.000 0.287 300 G HA3 0.302 4.290 3.960 0.047 0.000 0.287 300 G C 0.548 175.421 174.900 -0.045 0.000 1.293 300 G CA 0.239 45.321 45.100 -0.031 0.000 1.393 300 G HN 0.306 nan 8.290 nan 0.000 0.623 301 T N -3.144 111.399 114.554 -0.019 0.000 3.105 301 T HA 0.428 4.806 4.350 0.047 0.000 0.257 301 T C 0.422 175.269 174.700 0.244 0.000 0.949 301 T CA -0.059 62.027 62.100 -0.024 0.000 0.959 301 T CB 0.476 69.240 68.868 -0.174 0.000 1.205 301 T HN 0.226 nan 8.240 nan 0.000 0.496 302 M N 2.131 121.872 119.600 0.235 0.000 2.578 302 M HA 0.514 5.022 4.480 0.047 0.000 0.276 302 M C -1.463 174.914 176.300 0.128 0.000 1.245 302 M CA -0.704 54.754 55.300 0.263 0.000 0.871 302 M CB 2.423 35.230 32.600 0.345 0.000 1.722 302 M HN 0.200 nan 8.290 nan 0.000 0.473 303 S N 2.291 118.053 115.700 0.103 0.000 2.474 303 S HA 0.353 4.851 4.470 0.047 0.000 0.276 303 S C -2.264 172.382 174.600 0.077 0.000 1.227 303 S CA -1.064 57.176 58.200 0.068 0.000 1.050 303 S CB 0.520 63.750 63.200 0.051 0.000 0.939 303 S HN 0.544 nan 8.310 nan 0.000 0.490 304 P HA -0.271 nan 4.420 nan 0.000 0.230 304 P C 1.083 178.438 177.300 0.093 0.000 1.150 304 P CA 1.798 64.939 63.100 0.068 0.000 0.933 304 P CB 0.074 31.792 31.700 0.030 0.000 0.785 305 E N -1.878 118.358 120.200 0.060 0.000 2.511 305 E HA 0.049 4.427 4.350 0.047 0.000 0.196 305 E C 1.523 178.145 176.600 0.037 0.000 1.066 305 E CA 0.610 57.036 56.400 0.043 0.000 0.871 305 E CB -0.336 29.379 29.700 0.025 0.000 0.863 305 E HN 0.190 nan 8.360 nan 0.000 0.520 306 A N -0.368 122.489 122.820 0.062 0.000 2.013 306 A HA 0.092 4.440 4.320 0.047 0.000 0.204 306 A C 1.497 179.108 177.584 0.045 0.000 1.262 306 A CA -0.251 51.806 52.037 0.033 0.000 0.800 306 A CB -0.369 18.645 19.000 0.024 0.000 0.909 306 A HN 0.416 nan 8.150 nan 0.000 0.472 307 F N 0.459 120.384 119.950 -0.041 0.000 2.641 307 F HA 0.132 4.688 4.527 0.047 0.000 0.298 307 F C 1.172 176.945 175.800 -0.045 0.000 1.146 307 F CA 1.016 58.994 58.000 -0.038 0.000 1.464 307 F CB 0.098 39.103 39.000 0.008 0.000 1.101 307 F HN 0.108 nan 8.300 nan 0.000 0.585 308 L N -0.947 120.277 121.223 0.002 0.000 2.766 308 L HA 0.110 4.478 4.340 0.047 0.000 0.242 308 L C 1.894 178.696 176.870 -0.114 0.000 1.136 308 L CA 0.063 54.864 54.840 -0.064 0.000 0.933 308 L CB -0.186 41.888 42.059 0.025 0.000 1.241 308 L HN -0.000 nan 8.230 nan 0.000 0.522 309 Q N 0.615 120.350 119.800 -0.108 0.000 2.135 309 Q HA -0.264 4.104 4.340 0.047 0.000 0.204 309 Q C 1.997 177.900 176.000 -0.161 0.000 0.981 309 Q CA 1.823 57.559 55.803 -0.112 0.000 0.856 309 Q CB 0.125 28.811 28.738 -0.088 0.000 0.902 309 Q HN 0.411 nan 8.270 nan 0.000 0.425 310 E N -0.395 119.671 120.200 -0.224 0.000 2.049 310 E HA -0.275 4.103 4.350 0.047 0.000 0.198 310 E C 1.815 178.252 176.600 -0.271 0.000 1.007 310 E CA 1.175 57.416 56.400 -0.266 0.000 0.809 310 E CB -0.147 29.333 29.700 -0.366 0.000 0.749 310 E HN 0.425 nan 8.360 nan 0.000 0.450 311 A N 0.881 123.533 122.820 -0.280 0.000 1.908 311 A HA -0.246 4.103 4.320 0.047 0.000 0.218 311 A C 2.140 179.544 177.584 -0.301 0.000 1.181 311 A CA 1.570 53.426 52.037 -0.301 0.000 0.627 311 A CB -0.550 18.297 19.000 -0.255 0.000 0.818 311 A HN 0.282 nan 8.150 nan 0.000 0.445 312 Q N -0.278 119.394 119.800 -0.213 0.000 2.061 312 Q HA -0.141 4.227 4.340 0.047 0.000 0.204 312 Q C 2.359 178.246 176.000 -0.187 0.000 0.984 312 Q CA 1.776 57.476 55.803 -0.170 0.000 0.846 312 Q CB -0.953 27.723 28.738 -0.104 0.000 0.902 312 Q HN 0.494 nan 8.270 nan 0.000 0.421 313 V N 0.913 120.709 119.914 -0.195 0.000 2.358 313 V HA -0.224 3.924 4.120 0.047 0.000 0.246 313 V C 2.233 178.165 176.094 -0.269 0.000 1.047 313 V CA 1.627 63.787 62.300 -0.232 0.000 1.035 313 V CB -0.499 31.193 31.823 -0.219 0.000 0.658 313 V HN 0.350 nan 8.190 nan 0.000 0.452 314 M N -0.992 118.443 119.600 -0.275 0.000 2.619 314 M HA -0.064 4.445 4.480 0.047 0.000 0.251 314 M C 1.967 178.088 176.300 -0.298 0.000 1.106 314 M CA 1.242 56.376 55.300 -0.276 0.000 1.086 314 M CB -0.264 32.158 32.600 -0.297 0.000 1.465 314 M HN 0.229 nan 8.290 nan 0.000 0.506 315 K N 0.789 120.995 120.400 -0.323 0.000 2.137 315 K HA -0.010 4.338 4.320 0.047 0.000 0.202 315 K C 2.355 178.930 176.600 -0.042 0.000 1.052 315 K CA 1.172 57.297 56.287 -0.271 0.000 0.961 315 K CB -0.018 32.306 32.500 -0.293 0.000 0.741 315 K HN 0.245 nan 8.250 nan 0.000 0.452 316 K N 1.002 121.361 120.400 -0.069 0.000 2.487 316 K HA 0.119 4.468 4.320 0.047 0.000 0.192 316 K C 0.670 177.278 176.600 0.014 0.000 1.027 316 K CA 0.634 56.913 56.287 -0.014 0.000 1.054 316 K CB -0.294 32.178 32.500 -0.047 0.000 0.824 316 K HN 0.074 nan 8.250 nan 0.000 0.510 317 L N 2.101 123.318 121.223 -0.009 0.000 2.408 317 L HA 0.389 4.757 4.340 0.047 0.000 0.257 317 L C -0.606 176.329 176.870 0.110 0.000 1.053 317 L CA -0.606 54.293 54.840 0.098 0.000 0.922 317 L CB 1.392 43.410 42.059 -0.069 0.000 1.261 317 L HN 0.203 nan 8.230 nan 0.000 0.458 318 R N 1.956 122.528 120.500 0.119 0.000 2.534 318 R HA 0.647 5.016 4.340 0.047 0.000 0.301 318 R C -1.021 175.120 176.300 -0.264 0.000 0.961 318 R CA -0.840 55.247 56.100 -0.021 0.000 0.871 318 R CB 2.365 32.703 30.300 0.063 0.000 1.170 318 R HN 0.399 nan 8.270 nan 0.000 0.446 319 H N 1.630 120.476 119.070 -0.373 0.000 3.093 319 H HA -0.042 4.542 4.556 0.047 0.000 0.312 319 H C 0.116 175.301 175.328 -0.238 0.000 1.213 319 H CA -0.146 55.608 56.048 -0.490 0.000 1.366 319 H CB 1.570 30.766 29.762 -0.945 0.000 1.998 319 H HN 0.869 nan 8.280 nan 0.000 0.522 320 E N 2.216 122.079 120.200 -0.561 0.000 2.209 320 E HA -0.134 4.244 4.350 0.047 0.000 0.196 320 E C 0.226 176.796 176.600 -0.049 0.000 0.993 320 E CA 0.886 57.139 56.400 -0.245 0.000 0.819 320 E CB 0.214 29.749 29.700 -0.274 0.000 0.745 320 E HN 0.161 nan 8.360 nan 0.000 0.477 321 K N 0.527 121.016 120.400 0.147 0.000 2.397 321 K HA 0.318 4.666 4.320 0.047 0.000 0.202 321 K C 0.193 176.853 176.600 0.100 0.000 1.022 321 K CA 0.009 56.382 56.287 0.144 0.000 1.141 321 K CB 0.571 33.174 32.500 0.171 0.000 0.857 321 K HN 0.212 nan 8.250 nan 0.000 0.514 322 L N 0.590 121.861 121.223 0.081 0.000 2.322 322 L HA 0.380 4.749 4.340 0.047 0.000 0.269 322 L C 0.152 177.014 176.870 -0.013 0.000 1.012 322 L CA -1.194 53.664 54.840 0.029 0.000 0.815 322 L CB 1.972 44.046 42.059 0.026 0.000 1.295 322 L HN -0.299 nan 8.230 nan 0.000 0.438 323 V N 1.619 121.509 119.914 -0.039 0.000 2.655 323 V HA -0.001 4.147 4.120 0.047 0.000 0.300 323 V C 0.287 176.318 176.094 -0.105 0.000 1.044 323 V CA 0.051 62.299 62.300 -0.088 0.000 1.095 323 V CB 1.188 32.939 31.823 -0.121 0.000 0.952 323 V HN 0.714 nan 8.190 nan 0.000 0.485 324 Q N 3.532 123.258 119.800 -0.125 0.000 2.340 324 Q HA 0.375 4.743 4.340 0.047 0.000 0.259 324 Q C -0.673 175.224 176.000 -0.173 0.000 0.964 324 Q CA -0.898 54.852 55.803 -0.088 0.000 0.900 324 Q CB 1.457 30.194 28.738 -0.002 0.000 1.228 324 Q HN 0.677 nan 8.270 nan 0.000 0.449 325 L N 4.338 125.470 121.223 -0.151 0.000 2.485 325 L HA -0.071 4.297 4.340 0.047 0.000 0.275 325 L C -0.517 176.454 176.870 0.169 0.000 1.207 325 L CA 0.899 55.619 54.840 -0.200 0.000 0.855 325 L CB 0.297 42.047 42.059 -0.515 0.000 1.114 325 L HN 0.714 nan 8.230 nan 0.000 0.485 326 Y N 3.308 123.611 120.300 0.004 0.000 2.678 326 Y HA 0.646 5.225 4.550 0.048 0.000 0.274 326 Y C 0.678 176.680 175.900 0.171 0.000 1.114 326 Y CA 0.070 58.258 58.100 0.147 0.000 1.274 326 Y CB -0.185 38.208 38.460 -0.112 0.000 1.438 326 Y HN 0.681 nan 8.280 nan 0.000 0.493 327 A N -0.348 122.531 122.820 0.100 0.000 2.586 327 A HA 0.686 5.035 4.320 0.047 0.000 0.290 327 A C -1.606 175.976 177.584 -0.003 0.000 1.086 327 A CA -0.108 51.962 52.037 0.055 0.000 0.665 327 A CB 1.009 19.824 19.000 -0.308 0.000 1.279 327 A HN 0.123 nan 8.150 nan 0.000 0.423 328 V N -2.130 117.816 119.914 0.054 0.000 3.040 328 V HA 0.914 5.063 4.120 0.047 0.000 0.312 328 V C -0.919 175.198 176.094 0.039 0.000 1.115 328 V CA -0.856 61.468 62.300 0.040 0.000 0.998 328 V CB 1.614 33.457 31.823 0.033 0.000 1.042 328 V HN 1.050 nan 8.190 nan 0.000 0.433 329 V N 2.266 122.194 119.914 0.024 0.000 2.380 329 V HA 0.361 4.510 4.120 0.047 0.000 0.286 329 V C 0.748 176.820 176.094 -0.038 0.000 1.015 329 V CA 0.161 62.433 62.300 -0.047 0.000 0.834 329 V CB 0.955 32.663 31.823 -0.192 0.000 1.009 329 V HN 1.019 nan 8.190 nan 0.000 0.428 330 S N 1.889 117.581 115.700 -0.013 0.000 2.593 330 S HA 0.145 4.644 4.470 0.047 0.000 0.217 330 S C 0.892 175.476 174.600 -0.028 0.000 0.966 330 S CA 0.710 58.911 58.200 0.002 0.000 0.914 330 S CB 0.032 63.243 63.200 0.020 0.000 0.776 330 S HN 0.961 nan 8.310 nan 0.000 0.523 331 E N 1.829 121.990 120.200 -0.066 0.000 2.156 331 E HA 0.367 4.746 4.350 0.047 0.000 0.279 331 E C -0.330 176.197 176.600 -0.122 0.000 0.965 331 E CA -0.789 55.566 56.400 -0.075 0.000 0.789 331 E CB 0.284 29.947 29.700 -0.063 0.000 1.098 331 E HN 0.125 nan 8.360 nan 0.000 0.397 332 E N 3.270 123.410 120.200 -0.101 0.000 2.529 332 E HA 0.064 4.442 4.350 0.047 0.000 0.259 332 E C -1.737 174.778 176.600 -0.142 0.000 0.966 332 E CA -1.266 55.062 56.400 -0.121 0.000 0.937 332 E CB 0.640 30.291 29.700 -0.081 0.000 0.923 332 E HN 0.457 nan 8.360 nan 0.000 0.468 333 P HA 0.062 nan 4.420 nan 0.000 0.265 333 P C -0.249 176.817 177.300 -0.389 0.000 1.193 333 P CA 0.047 63.015 63.100 -0.220 0.000 0.765 333 P CB 0.428 32.045 31.700 -0.139 0.000 0.823 334 I N 3.980 124.414 120.570 -0.227 0.000 2.365 334 I HA 0.223 4.421 4.170 0.047 0.000 0.291 334 I C 0.054 176.286 176.117 0.192 0.000 1.004 334 I CA -0.605 60.618 61.300 -0.127 0.000 1.311 334 I CB -0.115 37.839 38.000 -0.076 0.000 1.401 334 I HN 0.274 nan 8.210 nan 0.000 0.491 335 Y N 5.663 126.015 120.300 0.087 0.000 2.425 335 Y HA 0.565 5.144 4.550 0.048 0.000 0.344 335 Y C 0.226 176.196 175.900 0.116 0.000 0.969 335 Y CA -1.576 56.591 58.100 0.112 0.000 1.052 335 Y CB 1.690 40.161 38.460 0.019 0.000 1.215 335 Y HN 0.317 nan 8.280 nan 0.000 0.451 336 I N 3.432 124.171 120.570 0.281 0.000 2.441 336 I HA 0.609 4.808 4.170 0.047 0.000 0.295 336 I C -0.803 175.313 176.117 -0.002 0.000 0.994 336 I CA -1.118 60.218 61.300 0.058 0.000 1.144 336 I CB 1.849 39.800 38.000 -0.080 0.000 1.314 336 I HN 0.197 nan 8.210 nan 0.000 0.445 337 V N 4.063 123.933 119.914 -0.073 0.000 2.588 337 V HA 0.661 4.809 4.120 0.047 0.000 0.304 337 V C -0.178 175.815 176.094 -0.168 0.000 1.042 337 V CA -0.391 61.846 62.300 -0.106 0.000 0.877 337 V CB 2.088 33.807 31.823 -0.174 0.000 0.996 337 V HN 0.950 nan 8.190 nan 0.000 0.425 338 T N -0.159 114.242 114.554 -0.255 0.000 2.868 338 T HA 0.558 4.937 4.350 0.047 0.000 0.306 338 T C -0.660 173.620 174.700 -0.699 0.000 1.224 338 T CA -0.978 60.835 62.100 -0.479 0.000 1.012 338 T CB 1.833 70.516 68.868 -0.308 0.000 1.221 338 T HN 0.873 nan 8.240 nan 0.000 0.499 339 E N 0.893 120.536 120.200 -0.928 0.000 2.452 339 E HA 0.057 4.435 4.350 0.047 0.000 0.261 339 E C -1.047 175.467 176.600 -0.143 0.000 0.987 339 E CA -0.686 55.382 56.400 -0.553 0.000 0.926 339 E CB 0.260 29.809 29.700 -0.251 0.000 0.934 339 E HN 0.613 nan 8.360 nan 0.000 0.452 340 Y N 4.339 124.595 120.300 -0.073 0.000 2.436 340 Y HA 0.114 4.693 4.550 0.048 0.000 0.336 340 Y C -0.441 175.447 175.900 -0.020 0.000 1.049 340 Y CA -0.679 57.406 58.100 -0.026 0.000 1.294 340 Y CB 0.656 39.138 38.460 0.037 0.000 1.179 340 Y HN 0.487 nan 8.280 nan 0.000 0.520 341 M N 6.308 125.490 119.600 -0.697 0.000 2.061 341 M HA 0.126 4.635 4.480 0.047 0.000 0.346 341 M C 1.214 177.008 176.300 -0.844 0.000 1.112 341 M CA -0.156 54.802 55.300 -0.570 0.000 1.021 341 M CB 1.041 33.455 32.600 -0.310 0.000 1.530 341 M HN 0.840 nan 8.290 nan 0.000 0.437 342 S N 3.071 118.437 115.700 -0.557 0.000 2.423 342 S HA -0.078 4.420 4.470 0.047 0.000 0.231 342 S C 1.143 175.654 174.600 -0.148 0.000 1.014 342 S CA 0.899 58.908 58.200 -0.317 0.000 0.965 342 S CB -0.025 63.169 63.200 -0.010 0.000 0.785 342 S HN 0.694 nan 8.310 nan 0.000 0.495 343 K N 1.439 121.740 120.400 -0.166 0.000 2.410 343 K HA 0.435 4.783 4.320 0.047 0.000 0.200 343 K C 1.224 177.788 176.600 -0.059 0.000 1.023 343 K CA 0.291 56.530 56.287 -0.080 0.000 1.149 343 K CB 0.243 32.634 32.500 -0.182 0.000 0.859 343 K HN 0.496 nan 8.250 nan 0.000 0.514 344 G N 1.153 109.889 108.800 -0.106 0.000 2.575 344 G HA2 -0.373 3.615 3.960 0.047 0.000 0.267 344 G HA3 -0.373 3.615 3.960 0.047 0.000 0.267 344 G C 0.184 175.085 174.900 0.002 0.000 1.264 344 G CA -0.209 44.876 45.100 -0.026 0.000 0.935 344 G HN 0.451 nan 8.290 nan 0.000 0.568 345 C N -0.306 119.028 119.300 0.056 0.000 2.520 345 C HA 0.681 5.169 4.460 0.047 0.000 0.376 345 C C 2.195 177.202 174.990 0.029 0.000 1.268 345 C CA 0.223 59.265 59.018 0.041 0.000 2.414 345 C CB 0.697 28.392 27.740 -0.076 0.000 2.521 345 C HN 1.390 nan 8.230 nan 0.000 0.618 346 L N 3.231 124.462 121.223 0.014 0.000 2.072 346 L HA 0.070 4.438 4.340 0.047 0.000 0.205 346 L C 2.007 178.943 176.870 0.110 0.000 1.079 346 L CA 1.748 56.626 54.840 0.064 0.000 0.752 346 L CB -1.239 40.841 42.059 0.036 0.000 0.906 346 L HN 0.880 nan 8.230 nan 0.000 0.436 347 L N 0.193 121.433 121.223 0.029 0.000 1.978 347 L HA -0.304 4.064 4.340 0.047 0.000 0.218 347 L C 2.012 178.906 176.870 0.039 0.000 1.075 347 L CA 2.534 57.387 54.840 0.022 0.000 0.767 347 L CB -1.137 40.895 42.059 -0.044 0.000 0.890 347 L HN 0.446 nan 8.230 nan 0.000 0.434 348 D N -1.457 118.958 120.400 0.026 0.000 2.149 348 D HA -0.260 4.408 4.640 0.047 0.000 0.198 348 D C 1.927 178.282 176.300 0.092 0.000 0.990 348 D CA 1.595 55.619 54.000 0.040 0.000 0.839 348 D CB -0.396 40.422 40.800 0.030 0.000 0.948 348 D HN 0.414 nan 8.370 nan 0.000 0.460 349 F N 0.699 120.639 119.950 -0.017 0.000 2.113 349 F HA -0.085 4.471 4.527 0.049 0.000 0.297 349 F C 1.819 177.617 175.800 -0.003 0.000 1.103 349 F CA 0.835 58.833 58.000 -0.004 0.000 1.248 349 F CB -0.080 38.920 39.000 -0.000 0.000 0.999 349 F HN -0.116 nan 8.300 nan 0.000 0.475 350 L N 1.054 122.325 121.223 0.080 0.000 2.141 350 L HA -0.177 4.191 4.340 0.047 0.000 0.209 350 L C 2.300 179.117 176.870 -0.089 0.000 1.094 350 L CA 1.776 56.596 54.840 -0.033 0.000 0.763 350 L CB -0.921 41.173 42.059 0.058 0.000 0.908 350 L HN 0.251 nan 8.230 nan 0.000 0.437 351 K N -1.736 118.630 120.400 -0.057 0.000 2.284 351 K HA 0.190 4.538 4.320 0.047 0.000 0.198 351 K C 1.288 177.833 176.600 -0.092 0.000 1.048 351 K CA 0.558 56.808 56.287 -0.061 0.000 0.987 351 K CB -0.348 32.136 32.500 -0.026 0.000 0.800 351 K HN 0.207 nan 8.250 nan 0.000 0.486 352 G N 1.424 110.159 108.800 -0.107 0.000 2.590 352 G HA2 0.089 4.077 3.960 0.047 0.000 0.276 352 G HA3 0.089 4.077 3.960 0.047 0.000 0.276 352 G C 1.176 175.972 174.900 -0.173 0.000 1.337 352 G CA 0.444 45.474 45.100 -0.116 0.000 1.030 352 G HN 0.284 nan 8.290 nan 0.000 0.534 353 E N -1.156 118.960 120.200 -0.141 0.000 2.187 353 E HA -0.221 4.157 4.350 0.047 0.000 0.199 353 E C 2.340 178.815 176.600 -0.208 0.000 1.004 353 E CA 1.979 58.296 56.400 -0.139 0.000 0.813 353 E CB -0.421 29.250 29.700 -0.049 0.000 0.736 353 E HN 0.373 nan 8.360 nan 0.000 0.468 354 M N -0.053 119.365 119.600 -0.304 0.000 2.296 354 M HA 0.052 4.561 4.480 0.047 0.000 0.265 354 M C 2.675 178.770 176.300 -0.342 0.000 1.064 354 M CA 1.209 56.288 55.300 -0.369 0.000 1.109 354 M CB -1.164 30.882 32.600 -0.923 0.000 1.396 354 M HN 0.456 nan 8.290 nan 0.000 0.430 355 G N 1.484 110.075 108.800 -0.348 0.000 2.448 355 G HA2 -0.234 3.754 3.960 0.047 0.000 0.219 355 G HA3 -0.234 3.754 3.960 0.047 0.000 0.219 355 G C 1.561 176.331 174.900 -0.216 0.000 1.127 355 G CA 0.964 45.922 45.100 -0.237 0.000 0.766 355 G HN 0.643 nan 8.290 nan 0.000 0.552 356 K N -0.676 119.504 120.400 -0.366 0.000 2.365 356 K HA 0.037 4.385 4.320 0.047 0.000 0.199 356 K C 1.607 178.017 176.600 -0.315 0.000 1.045 356 K CA 0.811 56.867 56.287 -0.385 0.000 0.962 356 K CB -0.283 31.900 32.500 -0.528 0.000 0.759 356 K HN 0.491 nan 8.250 nan 0.000 0.469 357 Y N 1.392 121.665 120.300 -0.046 0.000 2.497 357 Y HA 0.242 4.820 4.550 0.046 0.000 0.265 357 Y C 0.690 176.586 175.900 -0.006 0.000 1.111 357 Y CA -0.895 57.191 58.100 -0.023 0.000 1.288 357 Y CB 0.380 38.825 38.460 -0.024 0.000 1.082 357 Y HN -0.160 nan 8.280 nan 0.000 0.536 358 L N 2.749 124.031 121.223 0.099 0.000 2.477 358 L HA 0.105 4.474 4.340 0.047 0.000 0.272 358 L C 0.214 177.131 176.870 0.077 0.000 1.157 358 L CA 0.018 54.911 54.840 0.088 0.000 0.889 358 L CB 0.178 42.277 42.059 0.067 0.000 1.158 358 L HN 0.126 nan 8.230 nan 0.000 0.473 359 R N 2.172 122.724 120.500 0.086 0.000 2.810 359 R HA 0.330 4.699 4.340 0.047 0.000 0.245 359 R C 1.100 177.442 176.300 0.070 0.000 1.168 359 R CA -0.975 55.181 56.100 0.094 0.000 1.096 359 R CB 0.524 30.900 30.300 0.126 0.000 1.259 359 R HN 0.534 nan 8.270 nan 0.000 0.518 360 L N 1.558 122.829 121.223 0.080 0.000 1.991 360 L HA -0.195 4.173 4.340 0.047 0.000 0.221 360 L C -0.706 176.191 176.870 0.045 0.000 1.079 360 L CA 2.527 57.392 54.840 0.042 0.000 0.778 360 L CB -1.375 40.666 42.059 -0.029 0.000 0.893 360 L HN 0.353 nan 8.230 nan 0.000 0.437 361 P HA -0.190 nan 4.420 nan 0.000 0.216 361 P C 1.309 178.585 177.300 -0.039 0.000 1.150 361 P CA 1.431 64.369 63.100 -0.270 0.000 0.843 361 P CB 0.058 31.467 31.700 -0.484 0.000 0.787 362 Q N -1.118 118.682 119.800 -0.001 0.000 2.137 362 Q HA 0.023 4.391 4.340 0.047 0.000 0.198 362 Q C 2.184 178.222 176.000 0.063 0.000 0.960 362 Q CA 0.991 56.820 55.803 0.042 0.000 0.847 362 Q CB -0.997 27.783 28.738 0.069 0.000 0.915 362 Q HN 0.232 nan 8.270 nan 0.000 0.448 363 L N -0.654 120.605 121.223 0.060 0.000 2.093 363 L HA -0.128 4.240 4.340 0.047 0.000 0.208 363 L C 2.010 178.897 176.870 0.029 0.000 1.085 363 L CA 0.652 55.520 54.840 0.047 0.000 0.755 363 L CB -0.310 41.767 42.059 0.031 0.000 0.904 363 L HN 0.098 nan 8.230 nan 0.000 0.435 364 V N -0.643 119.298 119.914 0.045 0.000 2.591 364 V HA -0.234 3.914 4.120 0.047 0.000 0.249 364 V C 2.173 178.307 176.094 0.066 0.000 1.053 364 V CA 1.623 63.934 62.300 0.017 0.000 1.068 364 V CB -0.271 31.572 31.823 0.034 0.000 0.689 364 V HN 0.477 nan 8.190 nan 0.000 0.462 365 D N -0.319 120.136 120.400 0.092 0.000 2.149 365 D HA -0.135 4.534 4.640 0.047 0.000 0.201 365 D C 2.204 178.546 176.300 0.070 0.000 0.972 365 D CA 1.249 55.299 54.000 0.083 0.000 0.835 365 D CB 0.109 40.950 40.800 0.069 0.000 0.966 365 D HN 0.362 nan 8.370 nan 0.000 0.476 366 M N 0.648 120.284 119.600 0.060 0.000 2.108 366 M HA -0.175 4.333 4.480 0.047 0.000 0.261 366 M C 2.491 178.837 176.300 0.077 0.000 1.066 366 M CA 1.503 56.835 55.300 0.054 0.000 1.107 366 M CB -0.260 32.369 32.600 0.048 0.000 1.356 366 M HN -0.017 nan 8.290 nan 0.000 0.406 367 A N 0.747 123.611 122.820 0.074 0.000 1.851 367 A HA -0.149 4.200 4.320 0.047 0.000 0.216 367 A C 2.442 180.169 177.584 0.239 0.000 1.195 367 A CA 2.344 54.460 52.037 0.132 0.000 0.622 367 A CB -1.310 17.719 19.000 0.049 0.000 0.831 367 A HN 0.505 nan 8.150 nan 0.000 0.444 368 A N -0.832 122.085 122.820 0.163 0.000 1.929 368 A HA -0.359 3.989 4.320 0.047 0.000 0.221 368 A C 2.131 179.792 177.584 0.128 0.000 1.211 368 A CA 2.317 54.439 52.037 0.141 0.000 0.657 368 A CB -0.803 18.257 19.000 0.099 0.000 0.827 368 A HN 0.723 nan 8.150 nan 0.000 0.462 369 Q N -0.984 118.882 119.800 0.110 0.000 2.083 369 Q HA -0.015 4.353 4.340 0.047 0.000 0.198 369 Q C 2.107 178.163 176.000 0.094 0.000 0.969 369 Q CA 1.347 57.204 55.803 0.089 0.000 0.838 369 Q CB -0.263 28.513 28.738 0.063 0.000 0.900 369 Q HN 0.771 nan 8.270 nan 0.000 0.436 370 I N 0.910 121.558 120.570 0.131 0.000 2.179 370 I HA -0.297 3.901 4.170 0.047 0.000 0.242 370 I C 2.451 178.609 176.117 0.068 0.000 1.088 370 I CA 1.061 62.442 61.300 0.135 0.000 1.357 370 I CB -0.472 37.676 38.000 0.247 0.000 1.051 370 I HN 0.159 nan 8.210 nan 0.000 0.409 371 A N -0.245 122.649 122.820 0.123 0.000 1.986 371 A HA -0.285 4.063 4.320 0.047 0.000 0.220 371 A C 2.481 180.017 177.584 -0.079 0.000 1.171 371 A CA 2.472 54.457 52.037 -0.086 0.000 0.640 371 A CB -0.783 18.215 19.000 -0.004 0.000 0.811 371 A HN 0.458 nan 8.150 nan 0.000 0.451 372 S N -0.923 114.780 115.700 0.004 0.000 2.362 372 S HA 0.067 4.566 4.470 0.047 0.000 0.221 372 S C 2.128 176.698 174.600 -0.051 0.000 1.032 372 S CA 1.500 59.719 58.200 0.031 0.000 0.973 372 S CB -0.834 62.430 63.200 0.107 0.000 0.849 372 S HN 0.690 nan 8.310 nan 0.000 0.465 373 G N 2.110 110.884 108.800 -0.043 0.000 2.513 373 G HA2 -0.239 3.749 3.960 0.047 0.000 0.219 373 G HA3 -0.239 3.749 3.960 0.047 0.000 0.219 373 G C 1.481 176.264 174.900 -0.196 0.000 1.160 373 G CA 1.371 46.398 45.100 -0.121 0.000 0.767 373 G HN 0.447 nan 8.290 nan 0.000 0.571 374 M N 0.924 120.339 119.600 -0.309 0.000 2.254 374 M HA 0.159 4.667 4.480 0.047 0.000 0.265 374 M C 3.013 179.058 176.300 -0.424 0.000 1.066 374 M CA 0.922 55.868 55.300 -0.590 0.000 1.123 374 M CB -1.173 30.556 32.600 -1.452 0.000 1.388 374 M HN 0.331 nan 8.290 nan 0.000 0.425 375 A N -0.668 122.023 122.820 -0.215 0.000 1.908 375 A HA -0.243 4.106 4.320 0.047 0.000 0.218 375 A C 2.127 179.688 177.584 -0.039 0.000 1.181 375 A CA 1.600 53.625 52.037 -0.020 0.000 0.627 375 A CB -1.199 17.825 19.000 0.039 0.000 0.818 375 A HN 0.532 nan 8.150 nan 0.000 0.445 376 Y N 0.351 120.485 120.300 -0.277 0.000 2.274 376 Y HA -0.124 4.454 4.550 0.047 0.000 0.290 376 Y C 2.212 178.019 175.900 -0.154 0.000 1.145 376 Y CA 1.680 59.600 58.100 -0.300 0.000 1.203 376 Y CB -0.214 37.794 38.460 -0.752 0.000 0.984 376 Y HN 0.062 nan 8.280 nan 0.000 0.533 377 V N 0.437 120.245 119.914 -0.177 0.000 2.358 377 V HA -0.257 3.891 4.120 0.047 0.000 0.246 377 V C 2.302 178.350 176.094 -0.076 0.000 1.047 377 V CA 2.091 64.314 62.300 -0.128 0.000 1.035 377 V CB -0.583 31.248 31.823 0.014 0.000 0.658 377 V HN 0.436 nan 8.190 nan 0.000 0.452 378 E N 0.258 120.439 120.200 -0.032 0.000 2.033 378 E HA -0.273 4.105 4.350 0.047 0.000 0.199 378 E C 2.485 179.069 176.600 -0.027 0.000 1.011 378 E CA 1.774 58.200 56.400 0.044 0.000 0.815 378 E CB -0.115 29.663 29.700 0.131 0.000 0.755 378 E HN 0.466 nan 8.360 nan 0.000 0.451 379 R N -0.463 119.987 120.500 -0.083 0.000 2.103 379 R HA -0.125 4.243 4.340 0.047 0.000 0.242 379 R C 2.186 178.397 176.300 -0.147 0.000 1.142 379 R CA 1.596 57.638 56.100 -0.096 0.000 0.960 379 R CB -0.215 30.037 30.300 -0.080 0.000 0.858 379 R HN 0.318 nan 8.270 nan 0.000 0.439 380 M N 0.803 120.231 119.600 -0.287 0.000 2.700 380 M HA -0.029 4.480 4.480 0.047 0.000 0.249 380 M C -0.226 176.037 176.300 -0.062 0.000 1.082 380 M CA 0.765 55.926 55.300 -0.231 0.000 1.077 380 M CB -1.251 31.106 32.600 -0.405 0.000 1.477 380 M HN 0.185 nan 8.290 nan 0.000 0.529 381 N N -0.926 117.760 118.700 -0.023 0.000 2.710 381 N HA -0.251 4.518 4.740 0.047 0.000 0.249 381 N C -0.456 175.106 175.510 0.087 0.000 1.059 381 N CA 0.452 53.520 53.050 0.029 0.000 0.720 381 N CB -1.619 36.881 38.487 0.022 0.000 0.983 381 N HN 0.390 nan 8.380 nan 0.000 0.544 382 Y N -0.158 120.103 120.300 -0.065 0.000 2.496 382 Y HA 0.706 5.284 4.550 0.047 0.000 0.325 382 Y C 0.151 176.054 175.900 0.005 0.000 1.271 382 Y CA -0.813 57.261 58.100 -0.044 0.000 1.368 382 Y CB 1.210 39.625 38.460 -0.074 0.000 1.415 382 Y HN -0.139 nan 8.280 nan 0.000 0.527 383 V N 3.251 122.806 119.914 -0.597 0.000 2.655 383 V HA 0.131 4.280 4.120 0.047 0.000 0.301 383 V C 0.254 176.164 176.094 -0.307 0.000 1.082 383 V CA -0.715 61.411 62.300 -0.289 0.000 0.899 383 V CB 1.344 33.037 31.823 -0.216 0.000 1.014 383 V HN 0.949 nan 8.190 nan 0.000 0.429 384 H N 4.196 123.232 119.070 -0.056 0.000 2.317 384 H HA 0.113 4.698 4.556 0.049 0.000 0.304 384 H C 1.725 177.043 175.328 -0.017 0.000 1.067 384 H CA 2.133 58.189 56.048 0.013 0.000 1.352 384 H CB 0.473 30.285 29.762 0.083 0.000 1.398 384 H HN 0.750 nan 8.280 nan 0.000 0.510 385 R N -1.267 119.411 120.500 0.298 0.000 3.385 385 R HA -0.160 4.209 4.340 0.047 0.000 0.368 385 R C -0.435 176.036 176.300 0.284 0.000 0.508 385 R CA 1.464 57.691 56.100 0.212 0.000 1.497 385 R CB -1.298 28.900 30.300 -0.171 0.000 1.814 385 R HN 0.314 nan 8.270 nan 0.000 0.356 386 D N 0.409 121.072 120.400 0.438 0.000 2.879 386 D HA 0.196 4.864 4.640 0.047 0.000 0.351 386 D C -1.419 174.891 176.300 0.016 0.000 1.239 386 D CA -0.368 53.755 54.000 0.205 0.000 0.771 386 D CB 0.500 41.357 40.800 0.095 0.000 1.176 386 D HN 0.022 nan 8.370 nan 0.000 0.496 387 L N 2.669 123.811 121.223 -0.136 0.000 2.319 387 L HA 0.520 4.888 4.340 0.047 0.000 0.280 387 L C -0.050 176.763 176.870 -0.094 0.000 1.099 387 L CA 0.440 55.094 54.840 -0.311 0.000 0.828 387 L CB 0.038 42.018 42.059 -0.133 0.000 1.150 387 L HN 0.360 nan 8.230 nan 0.000 0.442 388 R N 3.608 124.004 120.500 -0.172 0.000 2.753 388 R HA 0.554 4.922 4.340 0.047 0.000 0.272 388 R C -0.198 176.001 176.300 -0.169 0.000 1.034 388 R CA -0.290 55.665 56.100 -0.242 0.000 0.869 388 R CB 0.225 29.959 30.300 -0.943 0.000 1.264 388 R HN 0.412 nan 8.270 nan 0.000 0.481 389 A N 1.097 123.874 122.820 -0.071 0.000 2.024 389 A HA -0.070 4.278 4.320 0.047 0.000 0.220 389 A C 2.008 179.532 177.584 -0.100 0.000 1.164 389 A CA 2.010 54.028 52.037 -0.032 0.000 0.643 389 A CB -0.737 18.289 19.000 0.043 0.000 0.806 389 A HN 0.858 nan 8.150 nan 0.000 0.451 390 A N -0.752 121.939 122.820 -0.215 0.000 2.168 390 A HA -0.021 4.328 4.320 0.047 0.000 0.215 390 A C 1.379 178.774 177.584 -0.315 0.000 1.152 390 A CA 1.033 52.885 52.037 -0.308 0.000 0.716 390 A CB -0.274 18.494 19.000 -0.385 0.000 0.794 390 A HN 0.440 nan 8.150 nan 0.000 0.465 391 N N 0.212 118.839 118.700 -0.122 0.000 2.273 391 N HA 0.226 4.995 4.740 0.047 0.000 0.231 391 N C -0.739 174.863 175.510 0.153 0.000 1.134 391 N CA 0.167 53.285 53.050 0.114 0.000 0.856 391 N CB 0.475 39.023 38.487 0.102 0.000 1.068 391 N HN 0.271 nan 8.380 nan 0.000 0.510 392 I N 1.356 121.979 120.570 0.089 0.000 2.433 392 I HA 0.351 4.550 4.170 0.047 0.000 0.292 392 I C 0.147 176.314 176.117 0.084 0.000 1.001 392 I CA -0.557 60.787 61.300 0.073 0.000 1.119 392 I CB 1.910 39.925 38.000 0.024 0.000 1.289 392 I HN -0.254 nan 8.210 nan 0.000 0.438 393 L N 5.847 127.103 121.223 0.055 0.000 2.343 393 L HA 0.632 5.000 4.340 0.047 0.000 0.275 393 L C -0.421 176.400 176.870 -0.083 0.000 1.056 393 L CA -0.784 54.057 54.840 0.000 0.000 0.804 393 L CB 2.015 44.053 42.059 -0.035 0.000 1.203 393 L HN 0.257 nan 8.230 nan 0.000 0.440 394 V N 1.460 121.283 119.914 -0.152 0.000 2.709 394 V HA 0.786 4.935 4.120 0.047 0.000 0.308 394 V C 0.262 176.207 176.094 -0.249 0.000 1.062 394 V CA -0.385 61.765 62.300 -0.250 0.000 0.901 394 V CB 1.663 33.204 31.823 -0.471 0.000 1.003 394 V HN 0.926 nan 8.190 nan 0.000 0.425 395 G N 2.009 110.682 108.800 -0.212 0.000 3.222 395 G HA2 0.603 4.591 3.960 0.047 0.000 0.263 395 G HA3 0.603 4.591 3.960 0.047 0.000 0.263 395 G C -0.935 173.893 174.900 -0.121 0.000 1.312 395 G CA -0.563 44.440 45.100 -0.162 0.000 0.934 395 G HN 0.552 nan 8.290 nan 0.000 0.577 396 E N 0.551 120.712 120.200 -0.065 0.000 2.414 396 E HA 0.104 4.483 4.350 0.047 0.000 0.263 396 E C 0.826 177.406 176.600 -0.033 0.000 1.000 396 E CA 0.701 57.083 56.400 -0.031 0.000 0.914 396 E CB 0.105 29.805 29.700 0.001 0.000 0.948 396 E HN 0.596 nan 8.360 nan 0.000 0.444 397 N N 3.914 122.602 118.700 -0.019 0.000 2.815 397 N HA -0.235 4.534 4.740 0.047 0.000 0.248 397 N C -0.619 174.879 175.510 -0.021 0.000 1.110 397 N CA 0.544 53.590 53.050 -0.007 0.000 0.699 397 N CB -0.864 37.622 38.487 -0.002 0.000 1.040 397 N HN 0.680 nan 8.380 nan 0.000 0.555 398 L N -1.971 119.219 121.223 -0.054 0.000 3.843 398 L HA -0.248 4.121 4.340 0.047 0.000 0.411 398 L C -0.091 176.734 176.870 -0.076 0.000 1.205 398 L CA 0.378 55.169 54.840 -0.082 0.000 0.945 398 L CB -1.623 40.433 42.059 -0.005 0.000 1.929 398 L HN 0.103 nan 8.230 nan 0.000 0.934 399 V N 0.040 119.904 119.914 -0.083 0.000 2.530 399 V HA 0.176 4.324 4.120 0.047 0.000 0.282 399 V C 0.724 176.769 176.094 -0.081 0.000 1.048 399 V CA -0.084 62.181 62.300 -0.058 0.000 0.997 399 V CB 1.485 33.279 31.823 -0.047 0.000 0.987 399 V HN 0.401 nan 8.190 nan 0.000 0.477 400 C N 5.713 124.984 119.300 -0.049 0.000 2.411 400 C HA 0.666 5.154 4.460 0.047 0.000 0.330 400 C C 0.091 175.071 174.990 -0.017 0.000 1.224 400 C CA -1.223 57.768 59.018 -0.046 0.000 1.770 400 C CB 0.962 28.689 27.740 -0.021 0.000 2.297 400 C HN 0.862 nan 8.230 nan 0.000 0.507 401 K N 1.319 121.708 120.400 -0.020 0.000 2.426 401 K HA 0.637 4.986 4.320 0.047 0.000 0.251 401 K C -1.145 175.464 176.600 0.016 0.000 0.941 401 K CA -0.568 55.718 56.287 -0.002 0.000 0.808 401 K CB 2.019 34.505 32.500 -0.023 0.000 1.265 401 K HN 0.417 nan 8.250 nan 0.000 0.432 402 V N 2.075 122.009 119.914 0.032 0.000 2.614 402 V HA 0.518 4.667 4.120 0.047 0.000 0.291 402 V C -0.008 176.130 176.094 0.073 0.000 1.049 402 V CA 0.110 62.446 62.300 0.061 0.000 1.038 402 V CB 0.922 32.785 31.823 0.068 0.000 0.980 402 V HN 0.951 nan 8.190 nan 0.000 0.481 403 A N 3.738 126.637 122.820 0.131 0.000 2.602 403 A HA 0.741 5.090 4.320 0.047 0.000 0.290 403 A C -1.532 176.162 177.584 0.183 0.000 1.114 403 A CA -0.552 51.531 52.037 0.076 0.000 0.683 403 A CB 2.013 21.015 19.000 0.003 0.000 1.281 403 A HN 0.642 nan 8.150 nan 0.000 0.416 404 D N -0.142 120.281 120.400 0.038 0.000 2.686 404 D HA 0.505 5.174 4.640 0.047 0.000 0.249 404 D C -0.627 175.676 176.300 0.006 0.000 1.260 404 D CA -0.317 53.728 54.000 0.075 0.000 0.910 404 D CB 0.879 41.638 40.800 -0.068 0.000 1.323 404 D HN 0.223 nan 8.370 nan 0.000 0.561 405 F N 1.739 121.666 119.950 -0.039 0.000 2.748 405 F HA 0.173 4.729 4.527 0.048 0.000 0.299 405 F C 2.262 178.036 175.800 -0.044 0.000 1.154 405 F CA 0.892 58.867 58.000 -0.042 0.000 1.446 405 F CB 0.095 39.072 39.000 -0.038 0.000 1.112 405 F HN 0.699 nan 8.300 nan 0.000 0.584 406 G N 0.374 109.230 108.800 0.092 0.000 2.189 406 G HA2 -0.343 3.646 3.960 0.047 0.000 0.267 406 G HA3 -0.343 3.646 3.960 0.047 0.000 0.267 406 G C 0.538 175.465 174.900 0.046 0.000 0.975 406 G CA 0.274 45.387 45.100 0.021 0.000 0.644 406 G HN 0.273 nan 8.290 nan 0.000 0.537 425 P HA 0.062 nan 4.420 nan 0.000 0.238 425 P C 1.252 178.559 177.300 0.012 0.000 1.714 425 P CA 0.286 63.254 63.100 -0.220 0.000 0.908 425 P CB -0.175 31.296 31.700 -0.382 0.000 1.893 426 I N 0.806 121.476 120.570 0.166 0.000 2.361 426 I HA -0.180 4.019 4.170 0.047 0.000 0.251 426 I C 1.292 177.518 176.117 0.182 0.000 1.133 426 I CA 1.326 62.771 61.300 0.242 0.000 1.413 426 I CB -0.159 37.998 38.000 0.262 0.000 1.073 426 I HN 0.040 nan 8.210 nan 0.000 0.424 427 K N -0.510 120.020 120.400 0.217 0.000 2.574 427 K HA -0.143 4.205 4.320 0.047 0.000 0.193 427 K C 1.242 177.945 176.600 0.173 0.000 1.035 427 K CA 0.689 57.045 56.287 0.116 0.000 0.982 427 K CB 0.050 32.557 32.500 0.012 0.000 0.795 427 K HN 0.515 nan 8.250 nan 0.000 0.491 428 W N 0.887 122.305 121.300 0.196 0.000 2.714 428 W HA 0.129 4.817 4.660 0.047 0.000 0.353 428 W C -0.224 176.470 176.519 0.291 0.000 0.999 428 W CA -0.108 57.391 57.345 0.257 0.000 1.629 428 W CB 0.894 30.440 29.460 0.142 0.000 1.106 428 W HN -0.242 nan 8.180 nan 0.000 0.545 429 T N 1.496 116.253 114.554 0.339 0.000 2.795 429 T HA 0.525 4.903 4.350 0.047 0.000 0.282 429 T C 0.298 174.813 174.700 -0.309 0.000 0.980 429 T CA -0.279 61.898 62.100 0.128 0.000 1.012 429 T CB 2.088 71.049 68.868 0.154 0.000 0.936 429 T HN -0.007 nan 8.240 nan 0.000 0.457 430 A N 5.623 128.136 122.820 -0.512 0.000 2.540 430 A HA 0.312 4.660 4.320 0.047 0.000 0.239 430 A C -0.796 176.308 177.584 -0.801 0.000 1.061 430 A CA -1.028 50.356 52.037 -1.088 0.000 0.758 430 A CB -0.101 18.596 19.000 -0.504 0.000 0.991 430 A HN 0.554 nan 8.150 nan 0.000 0.502 431 P HA -0.274 nan 4.420 nan 0.000 0.215 431 P C 1.277 178.281 177.300 -0.493 0.000 1.163 431 P CA 1.870 64.614 63.100 -0.592 0.000 0.894 431 P CB -0.035 31.352 31.700 -0.522 0.000 0.791 432 E N 0.601 120.560 120.200 -0.401 0.000 2.160 432 E HA -0.175 4.204 4.350 0.047 0.000 0.195 432 E C 1.857 178.248 176.600 -0.348 0.000 0.991 432 E CA 1.802 58.042 56.400 -0.267 0.000 0.810 432 E CB -1.060 28.584 29.700 -0.093 0.000 0.742 432 E HN 0.214 nan 8.360 nan 0.000 0.466 433 A N 1.847 124.375 122.820 -0.487 0.000 1.878 433 A HA 0.296 4.644 4.320 0.047 0.000 0.213 433 A C 2.541 179.743 177.584 -0.637 0.000 1.192 433 A CA 1.599 53.168 52.037 -0.779 0.000 0.619 433 A CB -0.716 17.581 19.000 -1.173 0.000 0.837 433 A HN 0.382 nan 8.150 nan 0.000 0.446 434 A N -0.664 121.900 122.820 -0.427 0.000 2.024 434 A HA -0.030 4.318 4.320 0.047 0.000 0.220 434 A C 2.108 179.521 177.584 -0.286 0.000 1.164 434 A CA 1.635 53.536 52.037 -0.225 0.000 0.643 434 A CB -0.393 18.515 19.000 -0.155 0.000 0.806 434 A HN 0.473 nan 8.150 nan 0.000 0.451 435 L N -3.427 117.535 121.223 -0.436 0.000 2.349 435 L HA 0.095 4.464 4.340 0.047 0.000 0.200 435 L C 1.906 178.514 176.870 -0.437 0.000 1.064 435 L CA 0.674 55.172 54.840 -0.570 0.000 0.821 435 L CB 0.058 41.492 42.059 -1.041 0.000 1.027 435 L HN 0.454 nan 8.230 nan 0.000 0.476 436 Y N -0.895 119.328 120.300 -0.128 0.000 2.444 436 Y HA 0.392 4.971 4.550 0.048 0.000 0.252 436 Y C 1.618 177.474 175.900 -0.073 0.000 1.091 436 Y CA -0.024 58.022 58.100 -0.091 0.000 1.276 436 Y CB 0.235 38.643 38.460 -0.087 0.000 1.170 436 Y HN 0.178 nan 8.280 nan 0.000 0.517 437 G N 0.745 109.537 108.800 -0.013 0.000 2.144 437 G HA2 -0.285 3.703 3.960 0.047 0.000 0.218 437 G HA3 -0.285 3.703 3.960 0.047 0.000 0.218 437 G C 0.192 175.121 174.900 0.048 0.000 0.988 437 G CA -0.476 44.652 45.100 0.047 0.000 0.659 437 G HN 0.226 nan 8.290 nan 0.000 0.522 438 R N 0.324 120.785 120.500 -0.065 0.000 3.247 438 R HA 0.447 4.816 4.340 0.047 0.000 0.212 438 R C -0.157 176.078 176.300 -0.109 0.000 1.604 438 R CA -0.121 55.963 56.100 -0.027 0.000 1.279 438 R CB -0.574 29.725 30.300 -0.001 0.000 1.277 438 R HN 0.256 nan 8.270 nan 0.000 0.669 439 F N 0.892 120.858 119.950 0.027 0.000 2.445 439 F HA 0.200 4.755 4.527 0.047 0.000 0.359 439 F C 1.358 177.173 175.800 0.025 0.000 1.101 439 F CA 0.205 58.224 58.000 0.032 0.000 1.177 439 F CB 0.886 39.902 39.000 0.026 0.000 1.110 439 F HN 0.341 nan 8.300 nan 0.000 0.522 440 T N 0.026 114.688 114.554 0.180 0.000 2.669 440 T HA 0.319 4.697 4.350 0.047 0.000 0.283 440 T C 0.572 175.368 174.700 0.159 0.000 1.019 440 T CA -0.712 61.468 62.100 0.133 0.000 1.039 440 T CB 0.877 69.797 68.868 0.087 0.000 1.374 440 T HN 0.348 nan 8.240 nan 0.000 0.523 441 I N 0.689 121.342 120.570 0.139 0.000 2.567 441 I HA 0.023 4.222 4.170 0.047 0.000 0.257 441 I C 1.709 177.944 176.117 0.197 0.000 1.184 441 I CA 1.425 62.844 61.300 0.198 0.000 1.451 441 I CB -0.385 37.720 38.000 0.176 0.000 1.089 441 I HN 0.459 nan 8.210 nan 0.000 0.441 442 K N -0.049 120.426 120.400 0.125 0.000 2.400 442 K HA 0.160 4.508 4.320 0.047 0.000 0.194 442 K C 2.035 178.732 176.600 0.161 0.000 1.033 442 K CA 1.021 57.363 56.287 0.091 0.000 1.021 442 K CB -0.186 32.349 32.500 0.058 0.000 0.808 442 K HN 0.509 nan 8.250 nan 0.000 0.505 443 S N 0.405 116.214 115.700 0.183 0.000 2.456 443 S HA -0.009 4.489 4.470 0.047 0.000 0.224 443 S C 1.382 176.187 174.600 0.342 0.000 1.035 443 S CA 0.202 58.527 58.200 0.209 0.000 0.940 443 S CB 0.027 63.265 63.200 0.064 0.000 0.799 443 S HN 0.041 nan 8.310 nan 0.000 0.508 444 D N 2.353 122.968 120.400 0.357 0.000 2.116 444 D HA -0.087 4.581 4.640 0.047 0.000 0.193 444 D C 2.117 178.743 176.300 0.544 0.000 0.998 444 D CA 1.213 55.490 54.000 0.463 0.000 0.836 444 D CB -0.632 40.471 40.800 0.504 0.000 0.951 444 D HN 0.272 nan 8.370 nan 0.000 0.449 445 V N 1.055 121.137 119.914 0.281 0.000 2.287 445 V HA -0.233 3.916 4.120 0.047 0.000 0.248 445 V C 2.217 178.450 176.094 0.231 0.000 1.053 445 V CA 1.616 63.867 62.300 -0.082 0.000 1.027 445 V CB -0.581 31.009 31.823 -0.388 0.000 0.646 445 V HN 0.401 nan 8.190 nan 0.000 0.447 446 W N 1.290 122.687 121.300 0.161 0.000 2.302 446 W HA -0.277 4.415 4.660 0.052 0.000 0.320 446 W C 2.554 179.316 176.519 0.404 0.000 1.241 446 W CA 2.535 60.057 57.345 0.295 0.000 1.264 446 W CB -0.681 28.930 29.460 0.252 0.000 1.154 446 W HN 0.361 nan 8.180 nan 0.000 0.483 447 S N 0.636 116.761 115.700 0.707 0.000 2.399 447 S HA -0.230 4.269 4.470 0.047 0.000 0.231 447 S C 1.529 176.428 174.600 0.498 0.000 1.022 447 S CA 1.491 60.074 58.200 0.638 0.000 0.983 447 S CB -1.044 62.475 63.200 0.533 0.000 0.803 447 S HN 0.296 nan 8.310 nan 0.000 0.480 448 F N 2.693 122.832 119.950 0.314 0.000 2.126 448 F HA -0.073 4.485 4.527 0.052 0.000 0.299 448 F C 2.339 178.194 175.800 0.091 0.000 1.096 448 F CA 1.198 59.335 58.000 0.228 0.000 1.255 448 F CB -1.032 38.122 39.000 0.257 0.000 0.997 448 F HN 0.235 nan 8.300 nan 0.000 0.479 449 G N 0.754 109.599 108.800 0.076 0.000 2.418 449 G HA2 -0.219 3.769 3.960 0.047 0.000 0.217 449 G HA3 -0.219 3.769 3.960 0.047 0.000 0.217 449 G C 1.697 176.630 174.900 0.054 0.000 1.158 449 G CA 1.123 46.036 45.100 -0.311 0.000 0.771 449 G HN 0.369 nan 8.290 nan 0.000 0.545 450 I N 0.500 121.297 120.570 0.378 0.000 2.163 450 I HA -0.060 4.138 4.170 0.047 0.000 0.240 450 I C 2.726 178.907 176.117 0.107 0.000 1.081 450 I CA 0.625 62.051 61.300 0.210 0.000 1.353 450 I CB -1.195 36.837 38.000 0.053 0.000 1.054 450 I HN 0.142 nan 8.210 nan 0.000 0.407 451 L N 0.700 122.034 121.223 0.184 0.000 2.123 451 L HA -0.275 4.093 4.340 0.047 0.000 0.217 451 L C 2.583 179.385 176.870 -0.113 0.000 1.081 451 L CA 1.573 56.456 54.840 0.071 0.000 0.772 451 L CB -0.163 41.864 42.059 -0.053 0.000 0.890 451 L HN 0.237 nan 8.230 nan 0.000 0.437 452 L N -1.123 119.949 121.223 -0.250 0.000 2.291 452 L HA -0.154 4.215 4.340 0.047 0.000 0.214 452 L C 2.592 179.384 176.870 -0.130 0.000 1.120 452 L CA 1.447 56.127 54.840 -0.267 0.000 0.799 452 L CB -0.656 41.180 42.059 -0.370 0.000 0.925 452 L HN 0.487 nan 8.230 nan 0.000 0.446 453 T N -3.578 110.937 114.554 -0.064 0.000 2.896 453 T HA -0.122 4.257 4.350 0.047 0.000 0.263 453 T C 1.538 176.221 174.700 -0.029 0.000 1.050 453 T CA 0.791 62.867 62.100 -0.039 0.000 1.140 453 T CB -0.220 68.619 68.868 -0.049 0.000 0.877 453 T HN 0.356 nan 8.240 nan 0.000 0.457 454 E N 1.401 121.603 120.200 0.004 0.000 2.118 454 E HA -0.035 4.344 4.350 0.047 0.000 0.195 454 E C 2.155 178.772 176.600 0.029 0.000 0.992 454 E CA 1.081 57.513 56.400 0.053 0.000 0.804 454 E CB -0.447 29.352 29.700 0.165 0.000 0.741 454 E HN 0.456 nan 8.360 nan 0.000 0.458 455 L N 0.674 121.896 121.223 -0.001 0.000 2.217 455 L HA -0.087 4.281 4.340 0.047 0.000 0.211 455 L C 2.446 179.315 176.870 -0.002 0.000 1.107 455 L CA 1.384 56.223 54.840 -0.001 0.000 0.783 455 L CB -0.230 41.810 42.059 -0.032 0.000 0.919 455 L HN 0.276 nan 8.230 nan 0.000 0.442 456 T N -6.230 108.316 114.554 -0.014 0.000 3.040 456 T HA -0.001 4.377 4.350 0.047 0.000 0.250 456 T C 1.291 175.993 174.700 0.002 0.000 1.058 456 T CA 0.585 62.681 62.100 -0.006 0.000 0.988 456 T CB -0.160 68.699 68.868 -0.015 0.000 0.993 456 T HN 0.283 nan 8.240 nan 0.000 0.519 457 T N -0.257 114.296 114.554 -0.002 0.000 3.215 457 T HA 0.328 4.706 4.350 0.047 0.000 0.271 457 T C 0.287 174.985 174.700 -0.003 0.000 1.012 457 T CA -0.737 61.362 62.100 -0.003 0.000 0.899 457 T CB -0.687 68.174 68.868 -0.011 0.000 1.089 457 T HN 0.423 nan 8.240 nan 0.000 0.552 458 K N 0.847 121.247 120.400 0.000 0.000 3.012 458 K HA -0.178 4.171 4.320 0.047 0.000 0.259 458 K C 1.144 177.745 176.600 0.002 0.000 0.989 458 K CA 0.592 56.875 56.287 -0.007 0.000 0.728 458 K CB -2.192 30.287 32.500 -0.034 0.000 1.260 458 K HN 0.925 nan 8.250 nan 0.000 0.480 459 G N -1.015 107.801 108.800 0.026 0.000 2.201 459 G HA2 -0.258 3.730 3.960 0.047 0.000 0.212 459 G HA3 -0.258 3.730 3.960 0.047 0.000 0.212 459 G C 0.013 174.947 174.900 0.057 0.000 0.994 459 G CA -0.194 44.934 45.100 0.047 0.000 0.644 459 G HN 0.153 nan 8.290 nan 0.000 0.508 460 R N 0.560 121.078 120.500 0.030 0.000 2.698 460 R HA 0.317 4.685 4.340 0.047 0.000 0.266 460 R C 0.945 177.264 176.300 0.032 0.000 1.026 460 R CA -0.103 56.010 56.100 0.021 0.000 1.102 460 R CB 0.312 30.607 30.300 -0.007 0.000 0.978 460 R HN 0.230 nan 8.270 nan 0.000 0.436 461 V N 5.918 125.853 119.914 0.035 0.000 2.599 461 V HA 0.019 4.167 4.120 0.047 0.000 0.300 461 V C -1.350 174.658 176.094 -0.144 0.000 1.034 461 V CA -0.784 61.515 62.300 -0.001 0.000 1.115 461 V CB 0.416 32.269 31.823 0.049 0.000 0.934 461 V HN 0.687 nan 8.190 nan 0.000 0.485 462 P HA 0.083 nan 4.420 nan 0.000 0.271 462 P C -0.632 176.533 177.300 -0.226 0.000 1.233 462 P CA -0.122 62.711 63.100 -0.444 0.000 0.789 462 P CB 0.098 31.349 31.700 -0.748 0.000 0.951 463 Y N -2.714 117.496 120.300 -0.150 0.000 3.057 463 Y HA -0.160 4.422 4.550 0.054 0.000 0.192 463 Y C -1.595 174.267 175.900 -0.064 0.000 1.448 463 Y CA -0.537 57.518 58.100 -0.075 0.000 1.065 463 Y CB -2.447 35.957 38.460 -0.094 0.000 1.369 463 Y HN 0.380 nan 8.280 nan 0.000 0.460 464 P HA 0.224 nan 4.420 nan 0.000 0.269 464 P C 1.209 178.525 177.300 0.026 0.000 1.209 464 P CA 1.356 64.467 63.100 0.019 0.000 0.776 464 P CB 1.364 33.064 31.700 -0.001 0.000 0.876 465 G N 1.086 109.895 108.800 0.015 0.000 2.212 465 G HA2 -0.275 3.713 3.960 0.047 0.000 0.266 465 G HA3 -0.275 3.713 3.960 0.047 0.000 0.266 465 G C 0.072 174.967 174.900 -0.009 0.000 0.978 465 G CA 0.208 45.309 45.100 0.002 0.000 0.632 465 G HN 0.493 nan 8.290 nan 0.000 0.537 466 M N 1.022 120.623 119.600 0.001 0.000 2.300 466 M HA 0.589 5.097 4.480 0.047 0.000 0.348 466 M C 0.810 177.099 176.300 -0.017 0.000 1.151 466 M CA -0.903 54.382 55.300 -0.025 0.000 1.046 466 M CB 2.221 34.793 32.600 -0.047 0.000 1.647 466 M HN 0.424 nan 8.290 nan 0.000 0.451 467 V N 0.832 120.727 119.914 -0.032 0.000 2.904 467 V HA 0.360 4.508 4.120 0.047 0.000 0.305 467 V C 0.932 177.004 176.094 -0.036 0.000 1.067 467 V CA -0.647 61.642 62.300 -0.018 0.000 1.044 467 V CB 0.873 32.685 31.823 -0.017 0.000 1.050 467 V HN 0.915 nan 8.190 nan 0.000 0.475 468 N N 2.223 120.917 118.700 -0.010 0.000 2.112 468 N HA -0.276 4.492 4.740 0.047 0.000 0.200 468 N C 1.752 177.226 175.510 -0.060 0.000 1.011 468 N CA 2.838 55.878 53.050 -0.016 0.000 0.891 468 N CB -0.687 37.821 38.487 0.034 0.000 1.060 468 N HN 0.913 nan 8.380 nan 0.000 0.478 469 R N 0.855 121.323 120.500 -0.052 0.000 2.310 469 R HA 0.126 4.495 4.340 0.047 0.000 0.202 469 R C 1.111 177.354 176.300 -0.094 0.000 0.933 469 R CA 0.541 56.598 56.100 -0.072 0.000 1.054 469 R CB 0.046 30.313 30.300 -0.055 0.000 0.985 469 R HN 0.239 nan 8.270 nan 0.000 0.489 470 E N 0.611 120.749 120.200 -0.103 0.000 2.150 470 E HA -0.101 4.277 4.350 0.047 0.000 0.193 470 E C 1.830 178.318 176.600 -0.186 0.000 0.985 470 E CA 1.265 57.587 56.400 -0.131 0.000 0.814 470 E CB 0.149 29.770 29.700 -0.132 0.000 0.752 470 E HN 0.104 nan 8.360 nan 0.000 0.466 471 V N 1.207 120.986 119.914 -0.225 0.000 2.261 471 V HA -0.275 3.873 4.120 0.047 0.000 0.246 471 V C 2.246 178.173 176.094 -0.278 0.000 1.047 471 V CA 1.605 63.685 62.300 -0.366 0.000 1.015 471 V CB -0.516 31.010 31.823 -0.495 0.000 0.642 471 V HN 0.228 nan 8.190 nan 0.000 0.446 472 L N 0.005 121.107 121.223 -0.201 0.000 1.990 472 L HA -0.251 4.117 4.340 0.047 0.000 0.213 472 L C 2.348 179.137 176.870 -0.134 0.000 1.072 472 L CA 1.972 56.712 54.840 -0.166 0.000 0.755 472 L CB -0.908 41.068 42.059 -0.138 0.000 0.889 472 L HN 0.312 nan 8.230 nan 0.000 0.432 473 D N -0.870 119.460 120.400 -0.117 0.000 2.218 473 D HA -0.160 4.508 4.640 0.047 0.000 0.204 473 D C 2.292 178.549 176.300 -0.073 0.000 0.976 473 D CA 1.030 54.978 54.000 -0.087 0.000 0.853 473 D CB 0.039 40.791 40.800 -0.079 0.000 0.939 473 D HN 0.487 nan 8.370 nan 0.000 0.481 474 Q N -0.347 119.398 119.800 -0.091 0.000 2.390 474 Q HA 0.018 4.386 4.340 0.047 0.000 0.216 474 Q C 2.350 178.383 176.000 0.054 0.000 0.916 474 Q CA 0.242 56.015 55.803 -0.049 0.000 0.911 474 Q CB 0.656 29.300 28.738 -0.155 0.000 1.035 474 Q HN 0.239 nan 8.270 nan 0.000 0.541 475 V N -0.366 119.561 119.914 0.023 0.000 2.515 475 V HA -0.115 4.033 4.120 0.047 0.000 0.250 475 V C 1.668 177.801 176.094 0.065 0.000 1.058 475 V CA 1.515 63.874 62.300 0.099 0.000 1.064 475 V CB -0.260 31.624 31.823 0.101 0.000 0.675 475 V HN 0.171 nan 8.190 nan 0.000 0.461 476 E N 0.732 120.926 120.200 -0.011 0.000 2.463 476 E HA -0.069 4.309 4.350 0.047 0.000 0.201 476 E C 1.906 178.516 176.600 0.018 0.000 1.045 476 E CA 0.663 57.052 56.400 -0.018 0.000 0.872 476 E CB -0.085 29.579 29.700 -0.061 0.000 0.797 476 E HN 0.686 nan 8.360 nan 0.000 0.538 477 R N -1.219 119.305 120.500 0.040 0.000 2.432 477 R HA 0.155 4.524 4.340 0.047 0.000 0.260 477 R C 1.026 177.378 176.300 0.085 0.000 0.935 477 R CA 0.491 56.622 56.100 0.052 0.000 1.080 477 R CB 0.943 31.265 30.300 0.038 0.000 1.155 477 R HN 0.134 nan 8.270 nan 0.000 0.531 478 G N 0.886 109.751 108.800 0.109 0.000 2.194 478 G HA2 -0.346 3.642 3.960 0.047 0.000 0.236 478 G HA3 -0.346 3.642 3.960 0.047 0.000 0.236 478 G C -0.049 174.931 174.900 0.133 0.000 0.987 478 G CA -0.112 45.059 45.100 0.117 0.000 0.635 478 G HN 0.421 nan 8.290 nan 0.000 0.520 479 Y N 2.864 123.196 120.300 0.052 0.000 2.811 479 Y HA 0.462 5.040 4.550 0.046 0.000 0.334 479 Y C 0.719 176.665 175.900 0.076 0.000 1.247 479 Y CA 0.334 58.469 58.100 0.057 0.000 1.526 479 Y CB 0.444 38.926 38.460 0.036 0.000 1.284 479 Y HN 0.259 nan 8.280 nan 0.000 0.586 480 R N 5.404 125.441 120.500 -0.772 0.000 2.808 480 R HA 0.378 4.746 4.340 0.047 0.000 0.272 480 R C -1.043 174.758 176.300 -0.832 0.000 0.995 480 R CA -1.259 54.502 56.100 -0.565 0.000 0.917 480 R CB 1.647 31.865 30.300 -0.137 0.000 1.217 480 R HN 0.833 nan 8.270 nan 0.000 0.471 481 M N 3.977 123.261 119.600 -0.527 0.000 2.188 481 M HA 0.204 4.712 4.480 0.047 0.000 0.354 481 M C -1.691 174.659 176.300 0.084 0.000 1.342 481 M CA -1.257 53.870 55.300 -0.288 0.000 1.117 481 M CB 0.930 33.299 32.600 -0.385 0.000 1.670 481 M HN 0.162 nan 8.290 nan 0.000 0.466 482 P HA -0.043 nan 4.420 nan 0.000 0.274 482 P C -0.532 176.771 177.300 0.006 0.000 1.264 482 P CA -0.483 62.627 63.100 0.017 0.000 0.795 482 P CB 0.387 32.062 31.700 -0.041 0.000 1.064 483 C N 1.960 121.011 119.300 -0.415 0.000 2.619 483 C HA 0.202 4.691 4.460 0.047 0.000 0.389 483 C C -1.868 173.100 174.990 -0.037 0.000 1.314 483 C CA -1.212 57.656 59.018 -0.250 0.000 1.678 483 C CB -1.901 25.628 27.740 -0.353 0.000 2.398 483 C HN 0.385 nan 8.230 nan 0.000 0.582 484 P HA 0.063 nan 4.420 nan 0.000 0.266 484 P C -2.369 174.941 177.300 0.017 0.000 1.180 484 P CA -0.276 62.841 63.100 0.029 0.000 0.765 484 P CB -0.080 31.643 31.700 0.038 0.000 0.806 485 P HA -0.075 nan 4.420 nan 0.000 0.260 485 P C 0.165 177.483 177.300 0.031 0.000 1.185 485 P CA 0.790 63.899 63.100 0.015 0.000 0.763 485 P CB 0.038 31.745 31.700 0.011 0.000 0.776 486 E N -1.520 118.704 120.200 0.039 0.000 4.071 486 E HA -0.229 4.149 4.350 0.047 0.000 0.355 486 E C 0.265 176.922 176.600 0.095 0.000 0.653 486 E CA 0.642 57.082 56.400 0.067 0.000 1.298 486 E CB -1.814 27.930 29.700 0.073 0.000 1.712 486 E HN 0.589 nan 8.360 nan 0.000 0.416 487 C N 2.276 121.621 119.300 0.076 0.000 2.585 487 C HA 0.378 4.866 4.460 0.047 0.000 0.406 487 C C -2.070 172.980 174.990 0.100 0.000 1.312 487 C CA -1.533 57.536 59.018 0.086 0.000 1.924 487 C CB -0.145 27.631 27.740 0.061 0.000 2.578 487 C HN 0.039 nan 8.230 nan 0.000 0.580 488 P HA 0.183 nan 4.420 nan 0.000 0.271 488 P C 0.804 178.184 177.300 0.132 0.000 1.218 488 P CA 0.192 63.381 63.100 0.147 0.000 0.780 488 P CB 0.444 32.270 31.700 0.210 0.000 0.901 489 E N 0.666 120.926 120.200 0.100 0.000 2.114 489 E HA -0.214 4.165 4.350 0.047 0.000 0.199 489 E C 1.959 178.641 176.600 0.137 0.000 1.008 489 E CA 2.148 58.604 56.400 0.093 0.000 0.810 489 E CB -1.373 28.357 29.700 0.050 0.000 0.739 489 E HN 0.764 nan 8.360 nan 0.000 0.456 490 S N 0.276 116.071 115.700 0.159 0.000 2.423 490 S HA -0.057 4.441 4.470 0.047 0.000 0.231 490 S C 1.941 176.700 174.600 0.266 0.000 1.014 490 S CA 1.036 59.362 58.200 0.210 0.000 0.965 490 S CB -0.276 63.058 63.200 0.224 0.000 0.785 490 S HN 0.244 nan 8.310 nan 0.000 0.495 491 L N 2.054 123.417 121.223 0.233 0.000 2.044 491 L HA 0.011 4.379 4.340 0.047 0.000 0.205 491 L C 2.566 179.427 176.870 -0.015 0.000 1.075 491 L CA 1.872 56.762 54.840 0.085 0.000 0.747 491 L CB -1.070 40.973 42.059 -0.027 0.000 0.903 491 L HN 0.447 nan 8.230 nan 0.000 0.435 492 H N -0.136 118.899 119.070 -0.058 0.000 2.457 492 H HA -0.150 4.434 4.556 0.045 0.000 0.297 492 H C 1.574 176.803 175.328 -0.164 0.000 1.092 492 H CA 1.854 57.833 56.048 -0.116 0.000 1.309 492 H CB 0.150 29.877 29.762 -0.059 0.000 1.382 492 H HN 0.621 nan 8.280 nan 0.000 0.535 493 D N 0.771 121.155 120.400 -0.025 0.000 2.213 493 D HA -0.028 4.640 4.640 0.047 0.000 0.205 493 D C 2.342 178.505 176.300 -0.228 0.000 0.961 493 D CA 0.576 54.532 54.000 -0.074 0.000 0.853 493 D CB -0.347 40.461 40.800 0.013 0.000 0.967 493 D HN 0.280 nan 8.370 nan 0.000 0.496 494 L N -0.219 120.856 121.223 -0.246 0.000 2.046 494 L HA -0.076 4.292 4.340 0.047 0.000 0.208 494 L C 2.669 179.238 176.870 -0.500 0.000 1.077 494 L CA 1.716 56.331 54.840 -0.375 0.000 0.747 494 L CB -0.339 41.512 42.059 -0.346 0.000 0.896 494 L HN 0.323 nan 8.230 nan 0.000 0.432 495 M N -1.837 117.374 119.600 -0.648 0.000 2.082 495 M HA -0.337 4.171 4.480 0.047 0.000 0.258 495 M C 2.432 177.923 176.300 -1.349 0.000 1.071 495 M CA 2.289 56.885 55.300 -1.174 0.000 1.103 495 M CB -0.990 30.799 32.600 -1.353 0.000 1.307 495 M HN 0.395 nan 8.290 nan 0.000 0.409 496 C N 0.231 118.987 119.300 -0.906 0.000 2.401 496 C HA -0.200 4.288 4.460 0.047 0.000 0.276 496 C C 2.687 177.461 174.990 -0.359 0.000 1.233 496 C CA 1.120 59.840 59.018 -0.496 0.000 1.753 496 C CB -1.259 26.338 27.740 -0.238 0.000 2.029 496 C HN 0.573 nan 8.230 nan 0.000 0.478 497 Q N -0.857 118.734 119.800 -0.349 0.000 2.152 497 Q HA -0.241 4.127 4.340 0.047 0.000 0.206 497 Q C 2.265 178.085 176.000 -0.300 0.000 0.985 497 Q CA 2.047 57.682 55.803 -0.280 0.000 0.863 497 Q CB -0.317 28.247 28.738 -0.288 0.000 0.904 497 Q HN 0.737 nan 8.270 nan 0.000 0.422 498 C N -0.916 118.103 119.300 -0.468 0.000 2.446 498 C HA -0.086 4.402 4.460 0.047 0.000 0.279 498 C C 1.001 175.768 174.990 -0.371 0.000 1.366 498 C CA -0.095 58.659 59.018 -0.440 0.000 1.763 498 C CB -0.661 26.725 27.740 -0.589 0.000 1.929 498 C HN 0.608 nan 8.230 nan 0.000 0.509 499 W N 1.614 122.640 121.300 -0.456 0.000 3.213 499 W HA 0.350 5.035 4.660 0.041 0.000 0.430 499 W C 0.516 176.936 176.519 -0.166 0.000 0.975 499 W CA -0.960 55.952 57.345 -0.722 0.000 2.015 499 W CB -1.192 27.628 29.460 -1.067 0.000 1.047 499 W HN 0.302 nan 8.180 nan 0.000 0.797 500 R N 1.019 121.604 120.500 0.143 0.000 2.449 500 R HA -0.017 4.351 4.340 0.047 0.000 0.296 500 R C 1.838 178.305 176.300 0.277 0.000 1.047 500 R CA 0.197 56.391 56.100 0.156 0.000 1.018 500 R CB 1.147 31.481 30.300 0.056 0.000 0.962 500 R HN -0.135 nan 8.270 nan 0.000 0.428 501 K N 2.583 123.125 120.400 0.236 0.000 2.127 501 K HA -0.237 4.111 4.320 0.047 0.000 0.212 501 K C 0.291 176.974 176.600 0.138 0.000 1.050 501 K CA 2.247 58.649 56.287 0.192 0.000 0.929 501 K CB -0.421 32.152 32.500 0.121 0.000 0.715 501 K HN 0.714 nan 8.250 nan 0.000 0.457 502 D N -0.624 119.840 120.400 0.106 0.000 2.313 502 D HA 0.335 5.004 4.640 0.047 0.000 0.239 502 D C -1.761 174.583 176.300 0.073 0.000 1.142 502 D CA -2.618 51.425 54.000 0.071 0.000 0.847 502 D CB 1.678 42.503 40.800 0.041 0.000 1.082 502 D HN 0.031 nan 8.370 nan 0.000 0.480 503 P HA -0.191 nan 4.420 nan 0.000 0.216 503 P C 0.862 178.184 177.300 0.036 0.000 1.167 503 P CA 1.166 64.305 63.100 0.064 0.000 0.914 503 P CB 0.290 32.015 31.700 0.041 0.000 0.793 504 E N -1.286 118.924 120.200 0.017 0.000 2.418 504 E HA -0.105 4.274 4.350 0.047 0.000 0.197 504 E C 2.089 178.675 176.600 -0.023 0.000 1.026 504 E CA 1.204 57.602 56.400 -0.003 0.000 0.862 504 E CB -0.413 29.285 29.700 -0.003 0.000 0.799 504 E HN 0.417 nan 8.360 nan 0.000 0.518 505 E N 1.049 121.238 120.200 -0.018 0.000 2.230 505 E HA -0.027 4.351 4.350 0.047 0.000 0.192 505 E C 1.078 177.632 176.600 -0.077 0.000 0.987 505 E CA 0.151 56.525 56.400 -0.043 0.000 0.841 505 E CB -0.438 29.248 29.700 -0.023 0.000 0.783 505 E HN 0.164 nan 8.360 nan 0.000 0.481 506 R N 1.483 121.949 120.500 -0.056 0.000 2.640 506 R HA 0.177 4.545 4.340 0.047 0.000 0.270 506 R C -2.130 174.075 176.300 -0.158 0.000 1.024 506 R CA -1.152 54.888 56.100 -0.101 0.000 1.085 506 R CB 0.166 30.439 30.300 -0.045 0.000 0.963 506 R HN 0.301 nan 8.270 nan 0.000 0.426 507 P HA 0.002 nan 4.420 nan 0.000 0.274 507 P C -0.297 176.868 177.300 -0.225 0.000 1.246 507 P CA -0.352 62.597 63.100 -0.251 0.000 0.795 507 P CB 0.621 32.157 31.700 -0.273 0.000 1.006 508 T N -2.309 112.164 114.554 -0.135 0.000 2.816 508 T HA 0.251 4.629 4.350 0.047 0.000 0.282 508 T C 1.021 175.630 174.700 -0.152 0.000 0.993 508 T CA -0.223 61.806 62.100 -0.117 0.000 0.994 508 T CB -0.071 68.799 68.868 0.003 0.000 1.025 508 T HN 0.101 nan 8.240 nan 0.000 0.529 509 F N -0.085 119.831 119.950 -0.057 0.000 2.293 509 F HA 0.112 4.666 4.527 0.045 0.000 0.300 509 F C 2.620 178.377 175.800 -0.072 0.000 1.086 509 F CA 1.067 58.987 58.000 -0.133 0.000 1.375 509 F CB -0.438 38.465 39.000 -0.161 0.000 1.045 509 F HN 0.789 nan 8.300 nan 0.000 0.516 510 E N -0.724 119.560 120.200 0.140 0.000 2.106 510 E HA -0.269 4.109 4.350 0.047 0.000 0.192 510 E C 2.137 178.795 176.600 0.096 0.000 0.984 510 E CA 1.053 57.517 56.400 0.108 0.000 0.806 510 E CB -0.289 29.472 29.700 0.101 0.000 0.750 510 E HN 0.529 nan 8.360 nan 0.000 0.458 511 Y N 1.068 121.367 120.300 -0.003 0.000 2.163 511 Y HA -0.180 4.398 4.550 0.047 0.000 0.288 511 Y C 1.944 177.857 175.900 0.022 0.000 1.136 511 Y CA 1.551 59.648 58.100 -0.004 0.000 1.147 511 Y CB -0.276 38.147 38.460 -0.062 0.000 0.987 511 Y HN -0.007 nan 8.280 nan 0.000 0.509 512 L N 0.337 121.535 121.223 -0.041 0.000 2.079 512 L HA -0.272 4.097 4.340 0.047 0.000 0.210 512 L C 2.742 179.607 176.870 -0.008 0.000 1.081 512 L CA 1.864 56.654 54.840 -0.085 0.000 0.752 512 L CB -0.643 41.319 42.059 -0.162 0.000 0.896 512 L HN 0.390 nan 8.230 nan 0.000 0.433 513 Q N -0.054 119.749 119.800 0.006 0.000 2.020 513 Q HA -0.229 4.140 4.340 0.047 0.000 0.202 513 Q C 2.287 178.304 176.000 0.029 0.000 0.982 513 Q CA 1.861 57.688 55.803 0.040 0.000 0.838 513 Q CB -0.083 28.685 28.738 0.050 0.000 0.899 513 Q HN 0.524 nan 8.270 nan 0.000 0.423 514 A N 0.033 122.845 122.820 -0.014 0.000 1.969 514 A HA -0.162 4.186 4.320 0.047 0.000 0.218 514 A C 1.779 179.345 177.584 -0.031 0.000 1.169 514 A CA 1.097 53.123 52.037 -0.019 0.000 0.635 514 A CB -0.775 18.209 19.000 -0.026 0.000 0.810 514 A HN 0.615 nan 8.150 nan 0.000 0.445 515 F N 0.293 120.085 119.950 -0.263 0.000 2.206 515 F HA -0.000 4.552 4.527 0.043 0.000 0.298 515 F C 1.707 177.458 175.800 -0.082 0.000 1.090 515 F CA 1.376 59.221 58.000 -0.259 0.000 1.323 515 F CB -0.125 38.576 39.000 -0.498 0.000 1.028 515 F HN 0.122 nan 8.300 nan 0.000 0.492 516 L N 0.076 121.367 121.223 0.113 0.000 2.131 516 L HA -0.105 4.263 4.340 0.047 0.000 0.206 516 L C 2.307 179.184 176.870 0.013 0.000 1.087 516 L CA 1.258 56.122 54.840 0.040 0.000 0.767 516 L CB -0.784 41.346 42.059 0.120 0.000 0.917 516 L HN 0.086 nan 8.230 nan 0.000 0.441 517 E N 0.267 120.484 120.200 0.028 0.000 2.085 517 E HA -0.230 4.148 4.350 0.047 0.000 0.194 517 E C 1.031 177.645 176.600 0.023 0.000 0.994 517 E CA 1.474 57.897 56.400 0.038 0.000 0.801 517 E CB -0.028 29.692 29.700 0.034 0.000 0.743 517 E HN 0.435 nan 8.360 nan 0.000 0.453 518 D N -0.920 119.449 120.400 -0.051 0.000 2.349 518 D HA -0.031 4.637 4.640 0.047 0.000 0.214 518 D C 1.011 177.206 176.300 -0.176 0.000 1.063 518 D CA -0.000 53.948 54.000 -0.086 0.000 0.847 518 D CB -0.060 40.674 40.800 -0.110 0.000 0.933 518 D HN 0.163 nan 8.370 nan 0.000 0.513 519 Y N 0.482 120.547 120.300 -0.392 0.000 2.139 519 Y HA -0.295 4.278 4.550 0.039 0.000 0.282 519 Y C 1.506 177.031 175.900 -0.625 0.000 1.179 519 Y CA 1.684 59.382 58.100 -0.671 0.000 1.161 519 Y CB -0.373 37.602 38.460 -0.807 0.000 0.970 519 Y HN -0.059 nan 8.280 nan 0.000 0.511 520 F N -1.345 118.530 119.950 -0.124 0.000 2.558 520 F HA -0.098 4.448 4.527 0.033 0.000 0.298 520 F C 2.190 177.912 175.800 -0.129 0.000 1.119 520 F CA 1.376 59.297 58.000 -0.132 0.000 1.451 520 F CB -0.354 38.632 39.000 -0.024 0.000 1.091 520 F HN -0.058 nan 8.300 nan 0.000 0.563 521 T N -2.047 112.491 114.554 -0.025 0.000 2.953 521 T HA -0.050 4.329 4.350 0.047 0.000 0.247 521 T C 1.985 176.608 174.700 -0.127 0.000 1.029 521 T CA 1.304 63.373 62.100 -0.052 0.000 1.144 521 T CB -0.218 68.635 68.868 -0.026 0.000 0.870 521 T HN 0.082 nan 8.240 nan 0.000 0.446 522 S N 0.951 116.530 115.700 -0.201 0.000 2.470 522 S HA 0.070 4.568 4.470 0.047 0.000 0.222 522 S C 1.912 176.355 174.600 -0.262 0.000 1.024 522 S CA 0.510 58.594 58.200 -0.193 0.000 0.931 522 S CB -0.008 63.087 63.200 -0.175 0.000 0.791 522 S HN 0.489 nan 8.310 nan 0.000 0.513 523 T N 0.611 114.886 114.554 -0.465 0.000 3.138 523 T HA 0.225 4.603 4.350 0.047 0.000 0.245 523 T C 0.456 174.836 174.700 -0.532 0.000 0.982 523 T CA 0.149 61.939 62.100 -0.516 0.000 1.134 523 T CB 0.069 68.476 68.868 -0.768 0.000 1.032 523 T HN 0.052 nan 8.240 nan 0.000 0.442 524 E N 2.023 121.740 120.200 -0.805 0.000 3.351 524 E HA 0.271 4.650 4.350 0.047 0.000 0.220 524 E C -1.888 174.616 176.600 -0.160 0.000 1.150 524 E CA -2.469 53.654 56.400 -0.462 0.000 1.359 524 E CB 0.808 30.171 29.700 -0.562 0.000 1.365 524 E HN 0.186 nan 8.360 nan 0.000 0.434 525 P HA -0.215 nan 4.420 nan 0.000 0.220 525 P C 0.855 178.194 177.300 0.064 0.000 1.144 525 P CA 1.119 64.216 63.100 -0.005 0.000 0.800 525 P CB 0.404 32.084 31.700 -0.034 0.000 0.772 526 Q N -0.981 118.856 119.800 0.061 0.000 2.247 526 Q HA -0.033 4.335 4.340 0.047 0.000 0.211 526 Q C 0.329 176.387 176.000 0.097 0.000 0.861 526 Q CA -0.693 55.146 55.803 0.060 0.000 0.949 526 Q CB -1.104 27.649 28.738 0.024 0.000 1.115 526 Q HN 0.259 nan 8.270 nan 0.000 0.507 527 Y N 3.584 123.928 120.300 0.073 0.000 2.729 527 Y HA -0.020 4.541 4.550 0.018 0.000 0.331 527 Y C -0.337 175.622 175.900 0.098 0.000 1.208 527 Y CA 0.378 58.554 58.100 0.127 0.000 1.521 527 Y CB 0.505 39.139 38.460 0.288 0.000 1.233 527 Y HN 0.052 nan 8.280 nan 0.000 0.539 528 Q N 8.499 127.906 119.800 -0.655 0.000 2.274 528 Q HA 0.388 4.756 4.340 0.047 0.000 0.260 528 Q C -2.445 172.951 176.000 -1.007 0.000 0.974 528 Q CA -2.151 53.245 55.803 -0.678 0.000 0.876 528 Q CB 1.634 30.196 28.738 -0.294 0.000 1.297 528 Q HN 0.559 nan 8.270 nan 0.000 0.446 529 P HA 0.243 nan 4.420 nan 0.000 0.278 529 P C -0.473 176.759 177.300 -0.113 0.000 1.238 529 P CA -0.022 62.920 63.100 -0.263 0.000 0.794 529 P CB 1.090 32.761 31.700 -0.047 0.000 0.955 530 G N 0.801 109.600 108.800 -0.002 0.000 3.251 530 G HA2 0.194 4.182 3.960 0.047 0.000 0.248 530 G HA3 0.194 4.182 3.960 0.047 0.000 0.248 530 G C 0.457 175.377 174.900 0.033 0.000 1.320 530 G CA -0.262 44.844 45.100 0.010 0.000 0.982 530 G HN 0.366 nan 8.290 nan 0.000 0.575 531 E N -0.116 120.102 120.200 0.029 0.000 2.106 531 E HA -0.066 4.312 4.350 0.047 0.000 0.192 531 E C 1.572 178.193 176.600 0.035 0.000 0.984 531 E CA 0.969 57.385 56.400 0.027 0.000 0.806 531 E CB 0.134 29.843 29.700 0.016 0.000 0.750 531 E HN 0.456 nan 8.360 nan 0.000 0.458 532 N N -0.970 117.756 118.700 0.043 0.000 2.317 532 N HA 0.140 4.908 4.740 0.047 0.000 0.199 532 N C 0.673 176.224 175.510 0.069 0.000 1.145 532 N CA 0.122 53.197 53.050 0.041 0.000 0.882 532 N CB 1.578 40.080 38.487 0.024 0.000 1.113 532 N HN 0.012 nan 8.380 nan 0.000 0.486 533 L N 0.000 121.287 121.223 0.107 0.000 2.949 533 L HA 0.000 4.368 4.340 0.047 0.000 0.249 533 L CA 0.000 54.939 54.840 0.164 0.000 0.813 533 L CB 0.000 42.146 42.059 0.145 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502