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 3d7u_1_D DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGSL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADXX DATA SEQUENCE XXXXXXXXXX XXXXXXXFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTST 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.640 176.600 0.066 0.000 0.988 257 K CA 0.000 56.323 56.287 0.060 0.000 0.838 257 K CB 0.000 32.538 32.500 0.064 0.000 1.064 258 D N 0.050 120.508 120.400 0.097 0.000 2.363 258 D HA 0.267 4.907 4.640 0.000 0.000 0.240 258 D C 0.869 177.209 176.300 0.067 0.000 1.236 258 D CA -0.072 53.984 54.000 0.093 0.000 0.927 258 D CB 0.381 41.290 40.800 0.182 0.000 1.150 258 D HN 0.619 nan 8.370 nan 0.000 0.458 259 A N -0.187 122.637 122.820 0.007 0.000 2.276 259 A HA 0.062 4.382 4.320 0.000 0.000 0.212 259 A C 1.206 178.781 177.584 -0.014 0.000 1.230 259 A CA -0.436 51.597 52.037 -0.007 0.000 0.844 259 A CB -1.069 17.907 19.000 -0.040 0.000 0.860 259 A HN 0.670 nan 8.150 nan 0.000 0.486 260 W N 0.264 121.571 121.300 0.012 0.000 2.611 260 W HA 0.050 4.710 4.660 0.000 0.000 0.251 260 W C 0.923 177.432 176.519 -0.017 0.000 1.265 260 W CA 0.486 57.829 57.345 -0.003 0.000 1.295 260 W CB 0.202 29.650 29.460 -0.020 0.000 1.129 260 W HN 0.336 nan 8.180 nan 0.000 0.630 261 E N 1.540 121.860 120.200 0.200 0.000 2.290 261 E HA 0.228 4.578 4.350 0.000 0.000 0.277 261 E C -0.119 176.545 176.600 0.107 0.000 1.035 261 E CA -0.142 56.332 56.400 0.124 0.000 0.873 261 E CB 0.174 29.932 29.700 0.097 0.000 1.029 261 E HN 0.177 nan 8.360 nan 0.000 0.419 262 I N 1.378 121.995 120.570 0.079 0.000 2.797 262 I HA 0.670 4.840 4.170 0.000 0.000 0.307 262 I C -2.197 173.966 176.117 0.077 0.000 1.033 262 I CA -2.809 58.561 61.300 0.117 0.000 1.071 262 I CB 1.782 39.859 38.000 0.128 0.000 1.255 262 I HN 0.345 nan 8.210 nan 0.000 0.445 263 P HA 0.146 nan 4.420 nan 0.000 0.271 263 P C -0.568 176.741 177.300 0.015 0.000 1.216 263 P CA -0.359 62.770 63.100 0.048 0.000 0.771 263 P CB 0.631 32.364 31.700 0.055 0.000 0.864 264 R N 1.075 121.549 120.500 -0.044 0.000 2.788 264 R HA 0.131 4.471 4.340 0.000 0.000 0.264 264 R C -0.018 176.207 176.300 -0.124 0.000 1.267 264 R CA 0.297 56.314 56.100 -0.138 0.000 1.213 264 R CB -0.467 29.709 30.300 -0.206 0.000 1.256 264 R HN 0.326 nan 8.270 nan 0.000 0.556 265 E N -0.262 119.908 120.200 -0.050 0.000 2.485 265 E HA -0.020 4.330 4.350 0.000 0.000 0.213 265 E C 1.329 177.930 176.600 0.001 0.000 0.923 265 E CA 0.488 56.865 56.400 -0.038 0.000 1.054 265 E CB 0.603 30.290 29.700 -0.023 0.000 1.077 265 E HN 0.412 nan 8.360 nan 0.000 0.509 266 S N 1.124 116.859 115.700 0.058 0.000 2.399 266 S HA -0.067 4.403 4.470 0.000 0.000 0.231 266 S C 1.007 175.713 174.600 0.176 0.000 1.022 266 S CA 0.387 58.670 58.200 0.139 0.000 0.983 266 S CB -0.480 62.896 63.200 0.293 0.000 0.803 266 S HN 0.105 nan 8.310 nan 0.000 0.480 267 L N 1.413 122.696 121.223 0.100 0.000 2.436 267 L HA 0.447 4.787 4.340 0.000 0.000 0.265 267 L C 0.948 177.807 176.870 -0.018 0.000 1.168 267 L CA -0.273 54.593 54.840 0.043 0.000 0.815 267 L CB 0.331 42.333 42.059 -0.095 0.000 1.109 267 L HN 0.191 nan 8.230 nan 0.000 0.462 268 R N 2.573 123.070 120.500 -0.005 0.000 2.985 268 R HA 0.281 4.622 4.340 0.000 0.000 0.259 268 R C -1.712 174.580 176.300 -0.013 0.000 1.815 268 R CA -0.729 55.361 56.100 -0.016 0.000 1.278 268 R CB 0.829 31.140 30.300 0.017 0.000 1.403 268 R HN 0.388 nan 8.270 nan 0.000 0.534 269 L N 3.384 124.549 121.223 -0.096 0.000 2.456 269 L HA 0.162 4.502 4.340 0.000 0.000 0.277 269 L C 1.219 178.136 176.870 0.078 0.000 1.124 269 L CA 0.819 55.586 54.840 -0.122 0.000 0.880 269 L CB 0.857 42.540 42.059 -0.626 0.000 1.192 269 L HN 0.547 nan 8.230 nan 0.000 0.463 270 E N 1.888 122.276 120.200 0.313 0.000 2.118 270 E HA 0.236 4.586 4.350 0.000 0.000 0.203 270 E C -0.463 176.394 176.600 0.429 0.000 0.958 270 E CA -0.082 56.495 56.400 0.295 0.000 0.957 270 E CB 0.382 30.165 29.700 0.137 0.000 1.205 270 E HN 0.252 nan 8.360 nan 0.000 0.494 271 V N 2.290 122.351 119.914 0.245 0.000 2.427 271 V HA 0.161 4.281 4.120 0.000 0.000 0.286 271 V C -0.151 175.803 176.094 -0.235 0.000 1.034 271 V CA -0.505 61.806 62.300 0.018 0.000 0.893 271 V CB 1.369 33.188 31.823 -0.007 0.000 0.982 271 V HN 0.164 nan 8.190 nan 0.000 0.452 272 K N 3.860 123.834 120.400 -0.711 0.000 2.349 272 K HA 0.320 4.640 4.320 0.000 0.000 0.289 272 K C 0.643 176.964 176.600 -0.466 0.000 1.064 272 K CA -0.250 55.387 56.287 -1.084 0.000 0.947 272 K CB 0.544 32.338 32.500 -1.177 0.000 1.007 272 K HN 0.609 nan 8.250 nan 0.000 0.478 273 L N 2.515 123.549 121.223 -0.315 0.000 1.993 273 L HA 0.108 4.448 4.340 0.000 0.000 0.206 273 L C 1.346 178.146 176.870 -0.117 0.000 1.074 273 L CA 1.153 55.924 54.840 -0.115 0.000 0.746 273 L CB -0.237 41.824 42.059 0.002 0.000 0.896 273 L HN 0.828 nan 8.230 nan 0.000 0.435 274 G N -2.471 106.259 108.800 -0.118 0.000 2.706 274 G HA2 0.480 4.440 3.960 0.000 0.000 0.307 274 G HA3 0.480 4.440 3.960 0.000 0.000 0.307 274 G C -1.388 173.468 174.900 -0.073 0.000 1.307 274 G CA -0.210 44.840 45.100 -0.083 0.000 0.790 274 G HN 0.056 nan 8.290 nan 0.000 0.503 275 Q N -2.204 117.575 119.800 -0.035 0.000 3.093 275 Q HA 0.722 5.062 4.340 0.000 0.000 0.324 275 Q C 0.258 176.261 176.000 0.005 0.000 0.944 275 Q CA 0.596 56.390 55.803 -0.016 0.000 0.741 275 Q CB 1.349 30.068 28.738 -0.033 0.000 2.994 275 Q HN 2.190 nan 8.270 nan 0.000 0.323 276 G N -1.125 107.665 108.800 -0.018 0.000 2.331 276 G HA2 -0.136 3.824 3.960 0.000 0.000 0.402 276 G HA3 -0.136 3.824 3.960 0.000 0.000 0.402 276 G C -0.004 174.823 174.900 -0.122 0.000 1.275 276 G CA -0.393 44.693 45.100 -0.024 0.000 1.003 276 G HN 0.686 nan 8.290 nan 0.000 0.500 277 C N -0.597 118.539 119.300 -0.274 0.000 2.464 277 C HA 0.302 4.762 4.460 0.000 0.000 0.278 277 C C 1.462 176.026 174.990 -0.710 0.000 1.375 277 C CA 0.911 59.555 59.018 -0.623 0.000 1.761 277 C CB -1.356 25.759 27.740 -1.041 0.000 1.944 277 C HN 0.379 nan 8.230 nan 0.000 0.509 278 F N 1.227 121.089 119.950 -0.148 0.000 2.975 278 F HA 0.492 5.019 4.527 0.000 0.000 0.311 278 F C 1.134 176.705 175.800 -0.382 0.000 1.239 278 F CA 0.358 58.187 58.000 -0.285 0.000 1.282 278 F CB -0.619 38.214 39.000 -0.279 0.000 1.071 278 F HN 0.308 nan 8.300 nan 0.000 0.516 279 G N 0.750 109.450 108.800 -0.167 0.000 2.760 279 G HA2 -0.165 3.795 3.960 0.000 0.000 0.246 279 G HA3 -0.165 3.795 3.960 0.000 0.000 0.246 279 G C -0.520 174.371 174.900 -0.016 0.000 1.359 279 G CA -0.816 44.211 45.100 -0.122 0.000 0.861 279 G HN 0.370 nan 8.290 nan 0.000 0.541 280 E N -1.803 118.429 120.200 0.054 0.000 2.396 280 E HA 0.762 5.112 4.350 0.000 0.000 0.251 280 E C -0.754 175.968 176.600 0.204 0.000 0.949 280 E CA -1.039 55.436 56.400 0.124 0.000 0.834 280 E CB 2.253 32.070 29.700 0.195 0.000 1.309 280 E HN 0.697 nan 8.360 nan 0.000 0.405 281 V N 0.298 120.331 119.914 0.198 0.000 2.777 281 V HA 0.357 4.478 4.120 0.000 0.000 0.306 281 V C -1.646 174.565 176.094 0.194 0.000 1.112 281 V CA -0.920 61.525 62.300 0.242 0.000 0.917 281 V CB 1.242 33.150 31.823 0.142 0.000 1.018 281 V HN 0.619 nan 8.190 nan 0.000 0.426 282 W N 2.897 124.235 121.300 0.063 0.000 2.864 282 W HA 0.726 5.386 4.660 0.001 0.000 0.343 282 W C 0.114 176.645 176.519 0.019 0.000 1.109 282 W CA -0.723 56.651 57.345 0.047 0.000 1.192 282 W CB 1.912 31.403 29.460 0.051 0.000 1.426 282 W HN 0.409 nan 8.180 nan 0.000 0.529 283 M N 1.802 121.502 119.600 0.167 0.000 2.202 283 M HA 0.643 5.123 4.480 0.000 0.000 0.316 283 M C 0.495 176.811 176.300 0.026 0.000 1.138 283 M CA 0.888 56.133 55.300 -0.091 0.000 1.151 283 M CB 0.752 33.196 32.600 -0.260 0.000 1.422 283 M HN 0.709 nan 8.290 nan 0.000 0.471 284 G N 1.054 109.803 108.800 -0.085 0.000 2.356 284 G HA2 0.314 4.274 3.960 0.000 0.000 0.281 284 G HA3 0.314 4.274 3.960 0.000 0.000 0.281 284 G C -1.807 173.109 174.900 0.026 0.000 1.246 284 G CA -0.564 44.547 45.100 0.018 0.000 0.889 284 G HN 0.642 nan 8.290 nan 0.000 0.486 285 T N -0.149 114.451 114.554 0.077 0.000 2.916 285 T HA 0.528 4.878 4.350 0.000 0.000 0.298 285 T C -1.825 172.997 174.700 0.202 0.000 1.031 285 T CA -0.182 61.985 62.100 0.111 0.000 0.993 285 T CB 2.292 71.195 68.868 0.059 0.000 1.045 285 T HN 0.777 nan 8.240 nan 0.000 0.454 286 W N 3.711 125.029 121.300 0.031 0.000 2.587 286 W HA 0.572 5.232 4.660 0.000 0.000 0.324 286 W C 0.256 176.783 176.519 0.014 0.000 1.040 286 W CA -0.802 56.561 57.345 0.031 0.000 1.222 286 W CB -0.040 29.468 29.460 0.079 0.000 1.381 286 W HN 0.993 nan 8.180 nan 0.000 0.483 287 N N 1.698 120.285 118.700 -0.188 0.000 1.170 287 N HA -0.323 4.417 4.740 0.000 0.000 0.121 287 N C 1.017 176.433 175.510 -0.156 0.000 0.786 287 N CA 2.250 55.124 53.050 -0.293 0.000 0.876 287 N CB -1.304 36.814 38.487 -0.616 0.000 1.094 287 N HN 0.682 nan 8.380 nan 0.000 0.586 288 G N -1.154 107.538 108.800 -0.180 0.000 2.499 288 G HA2 0.066 4.026 3.960 0.000 0.000 0.213 288 G HA3 0.066 4.026 3.960 0.000 0.000 0.213 288 G C 0.892 175.750 174.900 -0.071 0.000 1.230 288 G CA 1.993 47.031 45.100 -0.104 0.000 0.813 288 G HN 0.772 nan 8.290 nan 0.000 0.542 289 T N -2.235 112.266 114.554 -0.088 0.000 3.123 289 T HA 0.444 4.794 4.350 0.000 0.000 0.266 289 T C 0.149 174.838 174.700 -0.018 0.000 1.170 289 T CA 0.768 62.843 62.100 -0.042 0.000 0.978 289 T CB 0.069 68.913 68.868 -0.041 0.000 2.402 289 T HN 0.839 nan 8.240 nan 0.000 0.525 290 T N 0.852 115.416 114.554 0.017 0.000 0.593 290 T HA -0.098 4.252 4.350 0.000 0.000 0.768 290 T C -0.253 174.546 174.700 0.165 0.000 0.991 290 T CA -0.040 62.125 62.100 0.109 0.000 4.047 290 T CB -0.794 68.156 68.868 0.137 0.000 2.286 290 T HN 0.906 nan 8.240 nan 0.000 0.395 291 R N 1.620 122.221 120.500 0.169 0.000 2.594 291 R HA 0.578 4.918 4.340 0.000 0.000 0.272 291 R C 0.123 176.551 176.300 0.214 0.000 1.074 291 R CA -0.048 56.128 56.100 0.126 0.000 1.105 291 R CB 0.619 31.000 30.300 0.136 0.000 1.008 291 R HN 0.776 nan 8.270 nan 0.000 0.472 292 V N 0.158 120.128 119.914 0.093 0.000 2.969 292 V HA 0.772 4.892 4.120 0.000 0.000 0.304 292 V C -0.655 175.466 176.094 0.044 0.000 1.192 292 V CA -1.268 61.115 62.300 0.140 0.000 0.962 292 V CB 1.713 33.667 31.823 0.217 0.000 1.045 292 V HN 0.894 nan 8.190 nan 0.000 0.428 293 A N 3.998 126.895 122.820 0.127 0.000 2.340 293 A HA 0.887 5.207 4.320 0.000 0.000 0.268 293 A C -0.298 177.347 177.584 0.103 0.000 1.100 293 A CA -0.439 51.689 52.037 0.153 0.000 0.803 293 A CB 0.224 19.331 19.000 0.180 0.000 1.043 293 A HN 1.029 nan 8.150 nan 0.000 0.488 294 I N 2.051 122.716 120.570 0.159 0.000 2.521 294 I HA 0.241 4.411 4.170 0.000 0.000 0.277 294 I C -0.007 176.232 176.117 0.203 0.000 1.054 294 I CA -0.210 61.189 61.300 0.165 0.000 1.117 294 I CB 1.397 39.506 38.000 0.182 0.000 1.217 294 I HN 0.630 nan 8.210 nan 0.000 0.469 295 K N 3.825 124.317 120.400 0.153 0.000 2.218 295 K HA 0.580 4.900 4.320 0.000 0.000 0.276 295 K C 0.006 176.707 176.600 0.168 0.000 1.022 295 K CA -0.158 56.240 56.287 0.185 0.000 0.946 295 K CB 1.188 33.795 32.500 0.179 0.000 1.000 295 K HN 0.671 nan 8.250 nan 0.000 0.468 296 T N 0.528 115.164 114.554 0.138 0.000 2.906 296 T HA 0.467 4.817 4.350 0.000 0.000 0.295 296 T C -1.158 173.496 174.700 -0.078 0.000 1.075 296 T CA -1.061 61.009 62.100 -0.050 0.000 1.005 296 T CB 1.185 69.887 68.868 -0.277 0.000 1.136 296 T HN 0.347 nan 8.240 nan 0.000 0.498 297 L N 1.350 122.479 121.223 -0.158 0.000 2.295 297 L HA 0.596 4.936 4.340 0.000 0.000 0.285 297 L C 0.004 176.741 176.870 -0.222 0.000 1.035 297 L CA -0.523 54.121 54.840 -0.327 0.000 0.806 297 L CB 1.038 42.988 42.059 -0.181 0.000 1.214 297 L HN 0.631 nan 8.230 nan 0.000 0.426 298 K N 6.532 126.803 120.400 -0.215 0.000 2.349 298 K HA 0.276 4.596 4.320 0.000 0.000 0.289 298 K C -2.332 174.200 176.600 -0.113 0.000 1.064 298 K CA -1.634 54.568 56.287 -0.142 0.000 0.947 298 K CB 0.785 33.204 32.500 -0.135 0.000 1.007 298 K HN 0.447 nan 8.250 nan 0.000 0.478 299 P HA 0.035 nan 4.420 nan 0.000 0.268 299 P C 0.364 177.635 177.300 -0.048 0.000 1.282 299 P CA 0.367 63.437 63.100 -0.050 0.000 0.880 299 P CB 0.512 32.193 31.700 -0.033 0.000 0.971 300 G N 2.196 110.966 108.800 -0.050 0.000 4.018 300 G HA2 -0.174 3.786 3.960 0.000 0.000 0.195 300 G HA3 -0.174 3.786 3.960 0.000 0.000 0.195 300 G C 0.893 175.758 174.900 -0.058 0.000 1.019 300 G CA 0.561 45.630 45.100 -0.052 0.000 0.871 300 G HN 0.515 nan 8.290 nan 0.000 0.339 301 T N 1.193 115.700 114.554 -0.078 0.000 2.754 301 T HA 0.383 4.734 4.350 0.000 0.000 0.238 301 T C 1.416 176.112 174.700 -0.007 0.000 1.091 301 T CA 2.049 64.108 62.100 -0.070 0.000 1.358 301 T CB -0.324 68.467 68.868 -0.128 0.000 1.006 301 T HN 0.644 nan 8.240 nan 0.000 0.411 302 M N 1.563 121.172 119.600 0.015 0.000 2.724 302 M HA 0.632 5.112 4.480 0.000 0.000 0.310 302 M C 0.198 176.524 176.300 0.043 0.000 1.217 302 M CA -0.882 54.450 55.300 0.053 0.000 0.894 302 M CB 1.225 33.890 32.600 0.108 0.000 1.719 302 M HN 0.465 nan 8.290 nan 0.000 0.479 303 S N 0.555 116.288 115.700 0.054 0.000 2.608 303 S HA 0.366 4.837 4.470 0.000 0.000 0.261 303 S C -2.021 172.622 174.600 0.072 0.000 1.314 303 S CA -0.690 57.539 58.200 0.049 0.000 0.992 303 S CB 0.272 63.495 63.200 0.040 0.000 0.935 303 S HN 0.638 nan 8.310 nan 0.000 0.564 304 P HA -0.158 nan 4.420 nan 0.000 0.216 304 P C 1.404 178.742 177.300 0.063 0.000 1.157 304 P CA 1.737 64.877 63.100 0.067 0.000 0.880 304 P CB -0.032 31.695 31.700 0.045 0.000 0.791 305 E N -0.683 119.545 120.200 0.045 0.000 2.153 305 E HA -0.142 4.208 4.350 0.000 0.000 0.194 305 E C 1.872 178.494 176.600 0.035 0.000 0.988 305 E CA 1.192 57.611 56.400 0.031 0.000 0.811 305 E CB -0.748 28.965 29.700 0.023 0.000 0.746 305 E HN 0.091 nan 8.360 nan 0.000 0.466 306 A N 0.233 123.091 122.820 0.063 0.000 1.835 306 A HA -0.140 4.181 4.320 0.000 0.000 0.215 306 A C 1.867 179.525 177.584 0.122 0.000 1.199 306 A CA 1.260 53.345 52.037 0.081 0.000 0.615 306 A CB -0.873 18.186 19.000 0.098 0.000 0.838 306 A HN 0.443 nan 8.150 nan 0.000 0.444 307 F N -0.511 119.425 119.950 -0.024 0.000 2.804 307 F HA 0.329 4.857 4.527 0.000 0.000 0.303 307 F C 0.487 176.260 175.800 -0.045 0.000 1.154 307 F CA 0.044 58.022 58.000 -0.036 0.000 1.401 307 F CB 0.009 38.999 39.000 -0.018 0.000 1.106 307 F HN 0.032 nan 8.300 nan 0.000 0.568 308 L N 0.220 121.415 121.223 -0.046 0.000 3.096 308 L HA 0.220 4.560 4.340 0.000 0.000 0.272 308 L C 1.236 178.047 176.870 -0.098 0.000 1.311 308 L CA 0.165 54.934 54.840 -0.117 0.000 0.943 308 L CB 0.327 42.353 42.059 -0.056 0.000 1.348 308 L HN 0.061 nan 8.230 nan 0.000 0.562 309 Q N -0.301 119.428 119.800 -0.118 0.000 2.387 309 Q HA 0.048 4.389 4.340 0.000 0.000 0.208 309 Q C 0.871 176.787 176.000 -0.141 0.000 0.935 309 Q CA 0.355 56.100 55.803 -0.097 0.000 0.891 309 Q CB 0.663 29.361 28.738 -0.066 0.000 1.007 309 Q HN 0.369 nan 8.270 nan 0.000 0.548 310 E N 0.231 120.305 120.200 -0.210 0.000 2.482 310 E HA -0.050 4.300 4.350 0.000 0.000 0.200 310 E C 0.545 176.978 176.600 -0.279 0.000 1.147 310 E CA 0.376 56.633 56.400 -0.238 0.000 0.912 310 E CB 0.384 29.912 29.700 -0.286 0.000 0.938 310 E HN 0.314 nan 8.360 nan 0.000 0.519 311 A N -0.438 122.227 122.820 -0.259 0.000 2.074 311 A HA 0.028 4.348 4.320 0.000 0.000 0.200 311 A C 1.998 179.454 177.584 -0.213 0.000 1.335 311 A CA 0.003 51.871 52.037 -0.282 0.000 0.922 311 A CB 0.132 18.955 19.000 -0.294 0.000 0.972 311 A HN 0.059 nan 8.150 nan 0.000 0.475 312 Q N 0.457 120.176 119.800 -0.134 0.000 2.096 312 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 312 Q C 2.130 178.104 176.000 -0.043 0.000 0.993 312 Q CA 2.964 58.727 55.803 -0.066 0.000 0.862 312 Q CB -0.506 28.210 28.738 -0.037 0.000 0.915 312 Q HN 0.718 nan 8.270 nan 0.000 0.416 313 V N -3.177 116.705 119.914 -0.052 0.000 2.273 313 V HA -0.105 4.016 4.120 0.000 0.000 0.242 313 V C 1.983 178.019 176.094 -0.096 0.000 1.035 313 V CA 1.412 63.699 62.300 -0.021 0.000 1.013 313 V CB -0.660 31.171 31.823 0.013 0.000 0.652 313 V HN 0.287 nan 8.190 nan 0.000 0.452 314 M N 0.090 119.595 119.600 -0.158 0.000 2.530 314 M HA -0.123 4.357 4.480 0.000 0.000 0.261 314 M C 2.035 178.189 176.300 -0.244 0.000 1.067 314 M CA 1.635 56.814 55.300 -0.200 0.000 1.071 314 M CB -0.750 31.700 32.600 -0.250 0.000 1.405 314 M HN 0.515 nan 8.290 nan 0.000 0.478 315 K N 0.000 120.250 120.400 -0.251 0.000 2.005 315 K HA -0.120 4.200 4.320 0.000 0.000 0.206 315 K C 2.018 178.676 176.600 0.098 0.000 1.044 315 K CA 1.030 57.223 56.287 -0.157 0.000 0.942 315 K CB -0.041 32.397 32.500 -0.104 0.000 0.727 315 K HN -0.012 nan 8.250 nan 0.000 0.439 316 K N 1.058 121.490 120.400 0.053 0.000 2.063 316 K HA -0.051 4.270 4.320 0.000 0.000 0.208 316 K C 0.268 176.873 176.600 0.008 0.000 1.048 316 K CA 0.942 57.261 56.287 0.054 0.000 0.928 316 K CB -0.104 32.420 32.500 0.039 0.000 0.713 316 K HN 0.017 nan 8.250 nan 0.000 0.442 317 L N 2.090 123.276 121.223 -0.062 0.000 2.363 317 L HA 0.196 4.536 4.340 0.000 0.000 0.286 317 L C 0.011 176.934 176.870 0.088 0.000 1.106 317 L CA -0.267 54.555 54.840 -0.030 0.000 0.859 317 L CB 0.541 42.513 42.059 -0.146 0.000 1.223 317 L HN 0.083 nan 8.230 nan 0.000 0.446 318 R N 2.811 123.410 120.500 0.165 0.000 2.343 318 R HA 0.490 4.830 4.340 0.000 0.000 0.320 318 R C -1.331 174.870 176.300 -0.165 0.000 0.956 318 R CA -0.655 55.486 56.100 0.069 0.000 0.836 318 R CB 0.980 31.328 30.300 0.081 0.000 1.151 318 R HN 0.538 nan 8.270 nan 0.000 0.450 319 H N 1.527 120.376 119.070 -0.369 0.000 3.038 319 H HA 0.110 4.666 4.556 0.000 0.000 0.362 319 H C 0.162 175.323 175.328 -0.279 0.000 1.167 319 H CA -0.559 55.105 56.048 -0.640 0.000 1.197 319 H CB 1.803 31.060 29.762 -0.841 0.000 1.840 319 H HN 0.651 nan 8.280 nan 0.000 0.540 320 E N 1.826 121.615 120.200 -0.686 0.000 2.208 320 E HA -0.179 4.171 4.350 0.000 0.000 0.202 320 E C 0.305 176.685 176.600 -0.366 0.000 1.014 320 E CA 1.279 57.402 56.400 -0.462 0.000 0.819 320 E CB 0.302 29.729 29.700 -0.455 0.000 0.735 320 E HN 0.402 nan 8.360 nan 0.000 0.469 321 K N -0.456 119.664 120.400 -0.467 0.000 2.413 321 K HA 0.169 4.489 4.320 0.000 0.000 0.204 321 K C -0.097 176.458 176.600 -0.076 0.000 1.041 321 K CA -0.257 55.910 56.287 -0.201 0.000 1.082 321 K CB 0.632 33.048 32.500 -0.140 0.000 0.871 321 K HN -0.034 nan 8.250 nan 0.000 0.535 322 L N 1.285 122.472 121.223 -0.062 0.000 2.309 322 L HA 0.249 4.589 4.340 0.000 0.000 0.282 322 L C -0.073 176.761 176.870 -0.060 0.000 1.036 322 L CA -0.752 54.068 54.840 -0.033 0.000 0.806 322 L CB 1.638 43.701 42.059 0.007 0.000 1.220 322 L HN -0.228 nan 8.230 nan 0.000 0.429 323 V N 3.314 123.188 119.914 -0.066 0.000 2.493 323 V HA 0.042 4.163 4.120 0.000 0.000 0.292 323 V C 0.348 176.386 176.094 -0.093 0.000 1.016 323 V CA -0.325 61.924 62.300 -0.085 0.000 1.097 323 V CB 0.693 32.461 31.823 -0.091 0.000 0.947 323 V HN 0.722 nan 8.190 nan 0.000 0.479 324 Q N 4.319 124.066 119.800 -0.088 0.000 2.294 324 Q HA 0.329 4.669 4.340 0.000 0.000 0.257 324 Q C -0.697 175.239 176.000 -0.106 0.000 0.955 324 Q CA -0.490 55.293 55.803 -0.034 0.000 0.936 324 Q CB 1.168 29.973 28.738 0.113 0.000 1.188 324 Q HN 0.644 nan 8.270 nan 0.000 0.420 325 L N 5.472 126.628 121.223 -0.113 0.000 2.499 325 L HA 0.004 4.344 4.340 0.000 0.000 0.273 325 L C -0.425 176.496 176.870 0.086 0.000 1.195 325 L CA 0.971 55.693 54.840 -0.196 0.000 0.882 325 L CB 0.044 41.842 42.059 -0.435 0.000 1.133 325 L HN 0.717 nan 8.230 nan 0.000 0.483 326 Y N 4.413 124.677 120.300 -0.061 0.000 2.396 326 Y HA 0.607 5.158 4.550 0.000 0.000 0.292 326 Y C 0.988 176.941 175.900 0.088 0.000 1.128 326 Y CA -0.048 58.093 58.100 0.068 0.000 1.194 326 Y CB -0.192 38.224 38.460 -0.073 0.000 1.124 326 Y HN 0.719 nan 8.280 nan 0.000 0.543 327 A N -0.533 122.289 122.820 0.003 0.000 2.594 327 A HA 0.521 4.841 4.320 0.000 0.000 0.301 327 A C -1.218 176.277 177.584 -0.148 0.000 1.022 327 A CA -0.232 51.791 52.037 -0.024 0.000 0.738 327 A CB 0.055 18.862 19.000 -0.322 0.000 1.263 327 A HN 0.111 nan 8.150 nan 0.000 0.409 328 V N -0.780 119.088 119.914 -0.077 0.000 3.177 328 V HA 0.975 5.095 4.120 0.000 0.000 0.319 328 V C -0.606 175.483 176.094 -0.010 0.000 1.125 328 V CA -0.779 61.477 62.300 -0.074 0.000 1.029 328 V CB 1.894 33.654 31.823 -0.106 0.000 1.119 328 V HN 1.315 nan 8.190 nan 0.000 0.452 329 V N 2.075 122.008 119.914 0.032 0.000 2.462 329 V HA 0.370 4.490 4.120 0.000 0.000 0.288 329 V C 0.748 176.893 176.094 0.085 0.000 1.020 329 V CA 0.466 62.808 62.300 0.070 0.000 0.857 329 V CB 0.584 32.470 31.823 0.105 0.000 1.013 329 V HN 1.103 nan 8.190 nan 0.000 0.431 330 S N 2.476 118.211 115.700 0.058 0.000 2.336 330 S HA 0.006 4.476 4.470 0.000 0.000 0.216 330 S C 0.781 175.416 174.600 0.058 0.000 1.032 330 S CA 0.173 58.401 58.200 0.047 0.000 0.973 330 S CB -0.070 63.150 63.200 0.034 0.000 0.888 330 S HN 0.757 nan 8.310 nan 0.000 0.455 331 E N 2.951 123.186 120.200 0.057 0.000 2.498 331 E HA 0.024 4.375 4.350 0.000 0.000 0.252 331 E C -0.224 176.419 176.600 0.071 0.000 1.025 331 E CA -0.117 56.316 56.400 0.055 0.000 0.938 331 E CB 0.198 29.927 29.700 0.048 0.000 0.947 331 E HN 0.481 nan 8.360 nan 0.000 0.478 332 E N 5.177 125.413 120.200 0.059 0.000 2.438 332 E HA 0.076 4.426 4.350 0.000 0.000 0.261 332 E C -1.872 174.771 176.600 0.071 0.000 1.103 332 E CA -1.434 55.001 56.400 0.058 0.000 0.959 332 E CB -0.318 29.400 29.700 0.030 0.000 0.958 332 E HN 0.330 nan 8.360 nan 0.000 0.447 333 P HA 0.060 nan 4.420 nan 0.000 0.268 333 P C -0.446 176.886 177.300 0.054 0.000 1.205 333 P CA 0.273 63.395 63.100 0.037 0.000 0.771 333 P CB 0.512 32.242 31.700 0.050 0.000 0.858 334 I N 2.895 123.418 120.570 -0.078 0.000 2.532 334 I HA 0.205 4.375 4.170 0.000 0.000 0.292 334 I C -0.196 175.791 176.117 -0.217 0.000 1.014 334 I CA -0.445 60.853 61.300 -0.002 0.000 1.340 334 I CB 0.297 38.349 38.000 0.087 0.000 1.422 334 I HN 0.298 nan 8.210 nan 0.000 0.528 335 Y N 5.347 125.666 120.300 0.032 0.000 2.315 335 Y HA 0.457 5.007 4.550 0.000 0.000 0.324 335 Y C -0.273 175.611 175.900 -0.028 0.000 1.062 335 Y CA -0.571 57.535 58.100 0.011 0.000 1.159 335 Y CB 1.147 39.589 38.460 -0.030 0.000 1.145 335 Y HN 0.310 nan 8.280 nan 0.000 0.442 336 I N 4.453 125.069 120.570 0.076 0.000 2.352 336 I HA 0.315 4.485 4.170 0.000 0.000 0.290 336 I C -0.456 175.645 176.117 -0.027 0.000 1.036 336 I CA -0.770 60.505 61.300 -0.042 0.000 1.336 336 I CB 0.728 38.647 38.000 -0.135 0.000 1.407 336 I HN 0.244 nan 8.210 nan 0.000 0.497 337 V N 5.885 125.746 119.914 -0.088 0.000 2.394 337 V HA 0.467 4.587 4.120 0.000 0.000 0.282 337 V C 0.439 176.441 176.094 -0.153 0.000 1.031 337 V CA -0.284 61.955 62.300 -0.101 0.000 0.881 337 V CB 1.512 33.218 31.823 -0.196 0.000 0.982 337 V HN 0.926 nan 8.190 nan 0.000 0.451 338 T N 1.191 115.637 114.554 -0.179 0.000 2.693 338 T HA 0.600 4.950 4.350 0.000 0.000 0.278 338 T C -0.315 174.004 174.700 -0.635 0.000 0.994 338 T CA -0.841 61.038 62.100 -0.368 0.000 1.033 338 T CB 1.718 70.435 68.868 -0.251 0.000 1.342 338 T HN 0.764 nan 8.240 nan 0.000 0.538 339 E N 0.341 120.027 120.200 -0.856 0.000 2.373 339 E HA 0.209 4.559 4.350 0.000 0.000 0.267 339 E C -1.213 175.301 176.600 -0.144 0.000 1.032 339 E CA -0.855 55.124 56.400 -0.701 0.000 0.889 339 E CB 0.258 29.689 29.700 -0.447 0.000 0.984 339 E HN 0.547 nan 8.360 nan 0.000 0.425 340 Y N 3.687 123.919 120.300 -0.112 0.000 2.335 340 Y HA 0.164 4.715 4.550 0.000 0.000 0.331 340 Y C -0.581 175.297 175.900 -0.037 0.000 1.094 340 Y CA -0.948 57.131 58.100 -0.036 0.000 1.253 340 Y CB 0.773 39.251 38.460 0.029 0.000 1.203 340 Y HN 0.506 nan 8.280 nan 0.000 0.508 341 M N 5.568 124.871 119.600 -0.494 0.000 2.167 341 M HA 0.192 4.672 4.480 0.000 0.000 0.333 341 M C 0.374 176.177 176.300 -0.829 0.000 1.030 341 M CA -0.296 54.706 55.300 -0.497 0.000 0.963 341 M CB 1.231 33.666 32.600 -0.276 0.000 1.589 341 M HN 0.712 nan 8.290 nan 0.000 0.431 342 S N 0.992 116.290 115.700 -0.670 0.000 2.574 342 S HA 0.249 4.719 4.470 0.000 0.000 0.242 342 S C 0.538 174.975 174.600 -0.270 0.000 0.982 342 S CA -0.377 57.467 58.200 -0.593 0.000 0.977 342 S CB 0.180 63.205 63.200 -0.292 0.000 0.814 342 S HN 0.561 nan 8.310 nan 0.000 0.464 343 K N 1.318 121.562 120.400 -0.260 0.000 2.469 343 K HA 0.386 4.706 4.320 0.000 0.000 0.204 343 K C 1.086 177.636 176.600 -0.083 0.000 1.047 343 K CA 0.357 56.547 56.287 -0.162 0.000 1.072 343 K CB 0.445 32.736 32.500 -0.348 0.000 0.863 343 K HN 0.525 nan 8.250 nan 0.000 0.530 344 G N 1.897 110.629 108.800 -0.114 0.000 2.698 344 G HA2 -0.309 3.651 3.960 0.000 0.000 0.233 344 G HA3 -0.309 3.651 3.960 0.000 0.000 0.233 344 G C -0.061 174.819 174.900 -0.033 0.000 1.352 344 G CA -0.176 44.895 45.100 -0.048 0.000 0.879 344 G HN 0.326 nan 8.290 nan 0.000 0.567 345 S N -0.929 114.772 115.700 0.002 0.000 2.563 345 S HA 0.249 4.720 4.470 0.000 0.000 0.269 345 S C 1.796 176.428 174.600 0.054 0.000 1.364 345 S CA 0.348 58.555 58.200 0.011 0.000 1.010 345 S CB 0.960 64.169 63.200 0.014 0.000 0.877 345 S HN 1.381 nan 8.310 nan 0.000 0.549 346 L N 0.342 121.598 121.223 0.054 0.000 2.046 346 L HA -0.096 4.244 4.340 0.000 0.000 0.208 346 L C 2.442 179.396 176.870 0.139 0.000 1.077 346 L CA 1.279 56.187 54.840 0.113 0.000 0.747 346 L CB -0.461 41.649 42.059 0.086 0.000 0.896 346 L HN 0.774 nan 8.230 nan 0.000 0.432 347 L N 0.068 121.341 121.223 0.083 0.000 1.989 347 L HA -0.286 4.054 4.340 0.000 0.000 0.211 347 L C 2.075 178.987 176.870 0.069 0.000 1.071 347 L CA 2.034 56.914 54.840 0.068 0.000 0.749 347 L CB -0.757 41.329 42.059 0.044 0.000 0.890 347 L HN 0.264 nan 8.230 nan 0.000 0.431 348 D N -0.948 119.499 120.400 0.077 0.000 2.106 348 D HA -0.278 4.362 4.640 0.000 0.000 0.191 348 D C 2.040 178.404 176.300 0.107 0.000 0.997 348 D CA 1.744 55.791 54.000 0.078 0.000 0.834 348 D CB -0.544 40.305 40.800 0.082 0.000 0.956 348 D HN 0.372 nan 8.370 nan 0.000 0.448 349 F N 0.883 120.835 119.950 0.003 0.000 2.120 349 F HA -0.175 4.352 4.527 0.000 0.000 0.300 349 F C 2.000 177.809 175.800 0.016 0.000 1.095 349 F CA 1.011 59.016 58.000 0.007 0.000 1.249 349 F CB -0.340 38.661 39.000 0.001 0.000 0.995 349 F HN -0.038 nan 8.300 nan 0.000 0.480 350 L N 0.649 121.804 121.223 -0.113 0.000 2.121 350 L HA 0.038 4.378 4.340 0.000 0.000 0.200 350 L C 2.275 179.052 176.870 -0.156 0.000 1.077 350 L CA 1.739 56.462 54.840 -0.195 0.000 0.766 350 L CB -1.198 40.858 42.059 -0.006 0.000 0.931 350 L HN 0.057 nan 8.230 nan 0.000 0.452 351 K N -0.398 119.975 120.400 -0.044 0.000 2.519 351 K HA 0.001 4.321 4.320 0.000 0.000 0.196 351 K C 0.904 177.476 176.600 -0.046 0.000 1.041 351 K CA 0.617 56.886 56.287 -0.031 0.000 0.954 351 K CB -0.247 32.257 32.500 0.007 0.000 0.774 351 K HN 0.542 nan 8.250 nan 0.000 0.480 352 G N -0.234 108.526 108.800 -0.066 0.000 2.857 352 G HA2 -0.007 3.953 3.960 0.000 0.000 0.217 352 G HA3 -0.007 3.953 3.960 0.000 0.000 0.217 352 G C 0.247 175.091 174.900 -0.094 0.000 1.357 352 G CA -0.316 44.750 45.100 -0.056 0.000 1.033 352 G HN 0.206 nan 8.290 nan 0.000 0.571 353 E N -0.978 119.190 120.200 -0.053 0.000 2.049 353 E HA -0.198 4.152 4.350 0.000 0.000 0.198 353 E C 2.457 179.042 176.600 -0.026 0.000 1.007 353 E CA 1.448 57.835 56.400 -0.022 0.000 0.809 353 E CB -0.136 29.586 29.700 0.036 0.000 0.749 353 E HN 0.287 nan 8.360 nan 0.000 0.450 354 M N 0.301 119.853 119.600 -0.079 0.000 2.159 354 M HA -0.080 4.400 4.480 0.000 0.000 0.263 354 M C 2.453 178.604 176.300 -0.248 0.000 1.063 354 M CA 1.500 56.727 55.300 -0.122 0.000 1.110 354 M CB -1.623 30.732 32.600 -0.409 0.000 1.374 354 M HN 0.346 nan 8.290 nan 0.000 0.411 355 G N 1.999 110.583 108.800 -0.360 0.000 2.606 355 G HA2 -0.328 3.632 3.960 0.000 0.000 0.221 355 G HA3 -0.328 3.632 3.960 0.000 0.000 0.221 355 G C 1.499 176.269 174.900 -0.216 0.000 1.152 355 G CA 1.889 46.817 45.100 -0.287 0.000 0.765 355 G HN 0.677 nan 8.290 nan 0.000 0.595 356 K N -0.869 119.364 120.400 -0.279 0.000 2.283 356 K HA -0.015 4.306 4.320 0.000 0.000 0.202 356 K C 1.958 178.320 176.600 -0.397 0.000 1.048 356 K CA 1.282 57.353 56.287 -0.358 0.000 0.948 356 K CB -0.354 31.871 32.500 -0.458 0.000 0.742 356 K HN 0.409 nan 8.250 nan 0.000 0.458 357 Y N 1.615 121.863 120.300 -0.087 0.000 2.519 357 Y HA 0.198 4.748 4.550 -0.000 0.000 0.287 357 Y C 0.574 176.443 175.900 -0.051 0.000 1.128 357 Y CA -0.360 57.703 58.100 -0.061 0.000 1.282 357 Y CB -0.118 38.308 38.460 -0.057 0.000 1.027 357 Y HN -0.108 nan 8.280 nan 0.000 0.551 358 L N 1.565 122.813 121.223 0.041 0.000 2.453 358 L HA 0.169 4.509 4.340 0.000 0.000 0.272 358 L C 0.521 177.402 176.870 0.020 0.000 1.182 358 L CA 0.055 54.913 54.840 0.030 0.000 0.858 358 L CB 0.275 42.337 42.059 0.005 0.000 1.120 358 L HN 0.010 nan 8.230 nan 0.000 0.474 359 R N 1.408 121.926 120.500 0.030 0.000 3.084 359 R HA 0.361 4.702 4.340 0.000 0.000 0.234 359 R C 0.712 177.039 176.300 0.045 0.000 1.433 359 R CA -0.985 55.132 56.100 0.028 0.000 1.053 359 R CB 0.373 30.684 30.300 0.018 0.000 1.449 359 R HN 0.387 nan 8.270 nan 0.000 0.505 360 L N 2.115 123.385 121.223 0.077 0.000 2.027 360 L HA -0.012 4.329 4.340 0.000 0.000 0.206 360 L C -0.972 176.023 176.870 0.209 0.000 1.074 360 L CA 1.815 56.747 54.840 0.153 0.000 0.745 360 L CB -1.242 40.972 42.059 0.259 0.000 0.898 360 L HN 0.436 nan 8.230 nan 0.000 0.433 361 P HA -0.227 nan 4.420 nan 0.000 0.218 361 P C 1.349 178.689 177.300 0.067 0.000 1.152 361 P CA 1.476 64.544 63.100 -0.053 0.000 0.857 361 P CB 0.079 31.557 31.700 -0.370 0.000 0.787 362 Q N -1.182 118.646 119.800 0.047 0.000 2.062 362 Q HA 0.000 4.340 4.340 0.000 0.000 0.196 362 Q C 2.184 178.233 176.000 0.082 0.000 0.967 362 Q CA 1.169 57.010 55.803 0.063 0.000 0.832 362 Q CB -1.062 27.715 28.738 0.065 0.000 0.899 362 Q HN 0.215 nan 8.270 nan 0.000 0.442 363 L N -0.552 120.715 121.223 0.074 0.000 2.131 363 L HA -0.149 4.191 4.340 0.000 0.000 0.210 363 L C 2.069 178.967 176.870 0.048 0.000 1.092 363 L CA 0.605 55.480 54.840 0.058 0.000 0.759 363 L CB -0.443 41.636 42.059 0.032 0.000 0.903 363 L HN 0.091 nan 8.230 nan 0.000 0.435 364 V N -0.096 119.851 119.914 0.056 0.000 2.323 364 V HA -0.304 3.816 4.120 0.000 0.000 0.244 364 V C 2.164 178.304 176.094 0.077 0.000 1.041 364 V CA 2.095 64.405 62.300 0.017 0.000 1.025 364 V CB -0.479 31.324 31.823 -0.035 0.000 0.656 364 V HN 0.477 nan 8.190 nan 0.000 0.451 365 D N -0.042 120.425 120.400 0.111 0.000 2.116 365 D HA -0.254 4.386 4.640 0.000 0.000 0.193 365 D C 2.225 178.582 176.300 0.095 0.000 0.998 365 D CA 2.051 56.112 54.000 0.101 0.000 0.836 365 D CB -0.133 40.720 40.800 0.088 0.000 0.951 365 D HN 0.354 nan 8.370 nan 0.000 0.449 366 M N 0.194 119.848 119.600 0.090 0.000 2.106 366 M HA -0.185 4.295 4.480 0.000 0.000 0.259 366 M C 2.489 178.861 176.300 0.119 0.000 1.068 366 M CA 1.663 57.017 55.300 0.090 0.000 1.100 366 M CB -0.654 32.000 32.600 0.090 0.000 1.351 366 M HN 0.163 nan 8.290 nan 0.000 0.404 367 A N 0.498 123.396 122.820 0.130 0.000 1.929 367 A HA 0.119 4.440 4.320 0.000 0.000 0.216 367 A C 2.477 180.267 177.584 0.344 0.000 1.176 367 A CA 1.626 53.787 52.037 0.207 0.000 0.628 367 A CB -0.796 18.276 19.000 0.119 0.000 0.816 367 A HN 0.500 nan 8.150 nan 0.000 0.444 368 A N -0.451 122.509 122.820 0.233 0.000 1.940 368 A HA -0.233 4.087 4.320 0.000 0.000 0.219 368 A C 2.116 179.805 177.584 0.176 0.000 1.176 368 A CA 1.749 53.907 52.037 0.202 0.000 0.631 368 A CB -0.535 18.545 19.000 0.134 0.000 0.814 368 A HN 0.665 nan 8.150 nan 0.000 0.446 369 Q N -0.653 119.234 119.800 0.145 0.000 2.046 369 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 369 Q C 2.020 178.100 176.000 0.132 0.000 0.975 369 Q CA 1.474 57.339 55.803 0.102 0.000 0.836 369 Q CB -0.313 28.460 28.738 0.059 0.000 0.896 369 Q HN 0.732 nan 8.270 nan 0.000 0.428 370 I N 0.758 121.446 120.570 0.196 0.000 2.208 370 I HA -0.296 3.875 4.170 0.000 0.000 0.245 370 I C 2.339 178.595 176.117 0.232 0.000 1.097 370 I CA 1.158 62.600 61.300 0.236 0.000 1.363 370 I CB -0.305 37.901 38.000 0.344 0.000 1.051 370 I HN 0.168 nan 8.210 nan 0.000 0.413 371 A N -0.731 122.256 122.820 0.279 0.000 1.968 371 A HA -0.169 4.152 4.320 0.000 0.000 0.217 371 A C 2.441 180.101 177.584 0.128 0.000 1.169 371 A CA 1.678 53.800 52.037 0.143 0.000 0.638 371 A CB -0.636 18.398 19.000 0.058 0.000 0.812 371 A HN 0.358 nan 8.150 nan 0.000 0.446 372 S N -0.453 115.341 115.700 0.157 0.000 2.383 372 S HA -0.069 4.401 4.470 0.000 0.000 0.229 372 S C 1.931 176.746 174.600 0.359 0.000 1.030 372 S CA 1.818 60.136 58.200 0.198 0.000 1.002 372 S CB -0.467 62.822 63.200 0.148 0.000 0.829 372 S HN 0.681 nan 8.310 nan 0.000 0.467 373 G N 0.688 109.656 108.800 0.279 0.000 2.396 373 G HA2 -0.037 3.923 3.960 0.000 0.000 0.214 373 G HA3 -0.037 3.923 3.960 0.000 0.000 0.214 373 G C 1.293 176.241 174.900 0.079 0.000 1.166 373 G CA 0.423 45.752 45.100 0.382 0.000 0.793 373 G HN 0.429 nan 8.290 nan 0.000 0.533 374 M N 1.274 120.784 119.600 -0.150 0.000 2.630 374 M HA 0.247 4.727 4.480 0.000 0.000 0.254 374 M C 2.485 178.505 176.300 -0.466 0.000 1.092 374 M CA 0.336 55.288 55.300 -0.579 0.000 1.087 374 M CB -0.445 31.311 32.600 -1.407 0.000 1.453 374 M HN 0.327 nan 8.290 nan 0.000 0.509 375 A N -1.540 121.215 122.820 -0.109 0.000 2.063 375 A HA -0.069 4.251 4.320 0.000 0.000 0.211 375 A C 1.979 179.536 177.584 -0.044 0.000 1.177 375 A CA 0.163 52.222 52.037 0.037 0.000 0.759 375 A CB -0.549 18.529 19.000 0.130 0.000 0.857 375 A HN 0.406 nan 8.150 nan 0.000 0.468 376 Y N 0.980 121.080 120.300 -0.334 0.000 2.163 376 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 376 Y C 2.198 177.896 175.900 -0.336 0.000 1.136 376 Y CA 1.921 59.692 58.100 -0.548 0.000 1.147 376 Y CB -0.463 37.046 38.460 -1.585 0.000 0.987 376 Y HN 0.043 nan 8.280 nan 0.000 0.509 377 V N 1.008 120.731 119.914 -0.319 0.000 2.233 377 V HA -0.424 3.696 4.120 0.000 0.000 0.252 377 V C 2.370 178.355 176.094 -0.181 0.000 1.063 377 V CA 2.441 64.571 62.300 -0.284 0.000 1.032 377 V CB -0.959 30.740 31.823 -0.207 0.000 0.645 377 V HN 0.532 nan 8.190 nan 0.000 0.446 378 E N -0.100 120.034 120.200 -0.109 0.000 2.048 378 E HA -0.304 4.046 4.350 0.000 0.000 0.202 378 E C 2.479 179.059 176.600 -0.034 0.000 1.021 378 E CA 2.057 58.459 56.400 0.004 0.000 0.825 378 E CB -0.168 29.593 29.700 0.101 0.000 0.756 378 E HN 0.501 nan 8.360 nan 0.000 0.454 379 R N -0.580 119.863 120.500 -0.095 0.000 2.105 379 R HA -0.121 4.219 4.340 0.000 0.000 0.239 379 R C 2.099 178.335 176.300 -0.107 0.000 1.135 379 R CA 1.558 57.604 56.100 -0.090 0.000 0.967 379 R CB -0.188 30.048 30.300 -0.107 0.000 0.861 379 R HN 0.343 nan 8.270 nan 0.000 0.442 380 M N 1.097 120.576 119.600 -0.202 0.000 2.682 380 M HA 0.018 4.498 4.480 0.000 0.000 0.235 380 M C -0.133 176.251 176.300 0.139 0.000 1.114 380 M CA 0.402 55.647 55.300 -0.091 0.000 1.053 380 M CB -0.724 31.700 32.600 -0.294 0.000 1.599 380 M HN 0.129 nan 8.290 nan 0.000 0.520 381 N N 0.605 119.344 118.700 0.064 0.000 2.727 381 N HA -0.226 4.514 4.740 0.000 0.000 0.249 381 N C -0.993 174.521 175.510 0.006 0.000 1.048 381 N CA 0.867 53.938 53.050 0.036 0.000 0.714 381 N CB -1.680 36.797 38.487 -0.017 0.000 0.959 381 N HN 0.370 nan 8.380 nan 0.000 0.544 382 Y N -0.796 119.452 120.300 -0.087 0.000 2.519 382 Y HA 0.655 5.205 4.550 0.000 0.000 0.324 382 Y C 0.900 176.786 175.900 -0.023 0.000 1.214 382 Y CA -0.722 57.336 58.100 -0.069 0.000 1.260 382 Y CB 1.306 39.697 38.460 -0.115 0.000 1.311 382 Y HN -0.132 nan 8.280 nan 0.000 0.505 383 V N 0.393 120.390 119.914 0.139 0.000 2.612 383 V HA 0.151 4.272 4.120 0.000 0.000 0.301 383 V C 0.181 176.378 176.094 0.171 0.000 1.059 383 V CA -0.818 61.567 62.300 0.141 0.000 0.886 383 V CB 1.380 33.272 31.823 0.115 0.000 1.007 383 V HN 0.998 nan 8.190 nan 0.000 0.426 384 H N 3.806 122.921 119.070 0.075 0.000 2.317 384 H HA 0.088 4.644 4.556 0.000 0.000 0.304 384 H C 1.368 176.694 175.328 -0.003 0.000 1.067 384 H CA 1.525 57.594 56.048 0.035 0.000 1.352 384 H CB 0.257 30.041 29.762 0.037 0.000 1.398 384 H HN 0.688 nan 8.280 nan 0.000 0.510 385 R N -0.853 119.725 120.500 0.130 0.000 3.728 385 R HA -0.164 4.176 4.340 0.000 0.000 0.478 385 R C -0.911 175.307 176.300 -0.136 0.000 0.932 385 R CA 1.003 57.075 56.100 -0.047 0.000 1.317 385 R CB -1.427 28.670 30.300 -0.338 0.000 1.987 385 R HN 0.395 nan 8.270 nan 0.000 0.509 386 D N -0.070 120.190 120.400 -0.233 0.000 3.449 386 D HA 0.144 4.784 4.640 0.000 0.000 0.262 386 D C -1.608 174.449 176.300 -0.406 0.000 1.343 386 D CA -0.397 53.440 54.000 -0.272 0.000 0.787 386 D CB 0.434 41.048 40.800 -0.310 0.000 1.412 386 D HN 0.059 nan 8.370 nan 0.000 0.652 387 L N 3.140 124.242 121.223 -0.201 0.000 2.268 387 L HA 0.608 4.948 4.340 0.000 0.000 0.289 387 L C -0.311 176.564 176.870 0.009 0.000 1.064 387 L CA 0.317 55.104 54.840 -0.089 0.000 0.824 387 L CB -0.086 42.086 42.059 0.188 0.000 1.202 387 L HN 0.328 nan 8.230 nan 0.000 0.433 388 R N 3.287 123.719 120.500 -0.113 0.000 2.692 388 R HA 0.703 5.043 4.340 0.000 0.000 0.269 388 R C 0.443 176.675 176.300 -0.114 0.000 1.030 388 R CA -0.374 55.630 56.100 -0.159 0.000 0.882 388 R CB 0.550 30.404 30.300 -0.743 0.000 1.250 388 R HN 0.292 nan 8.270 nan 0.000 0.465 389 A N 1.229 124.028 122.820 -0.035 0.000 1.940 389 A HA -0.280 4.040 4.320 0.000 0.000 0.221 389 A C 2.195 179.758 177.584 -0.035 0.000 1.190 389 A CA 2.683 54.723 52.037 0.005 0.000 0.647 389 A CB -1.147 17.888 19.000 0.059 0.000 0.821 389 A HN 0.884 nan 8.150 nan 0.000 0.457 390 A N -0.522 122.233 122.820 -0.108 0.000 2.019 390 A HA -0.146 4.174 4.320 0.000 0.000 0.219 390 A C 1.536 179.067 177.584 -0.087 0.000 1.164 390 A CA 1.653 53.628 52.037 -0.104 0.000 0.644 390 A CB -0.425 18.471 19.000 -0.173 0.000 0.805 390 A HN 0.545 nan 8.150 nan 0.000 0.449 391 N N -0.323 118.315 118.700 -0.103 0.000 2.276 391 N HA 0.189 4.930 4.740 0.000 0.000 0.212 391 N C -0.520 174.992 175.510 0.004 0.000 1.127 391 N CA 0.148 53.161 53.050 -0.063 0.000 0.834 391 N CB 0.393 38.808 38.487 -0.120 0.000 1.014 391 N HN 0.250 nan 8.380 nan 0.000 0.491 392 I N 0.813 121.386 120.570 0.006 0.000 2.525 392 I HA 0.409 4.579 4.170 0.000 0.000 0.301 392 I C 0.268 176.382 176.117 -0.005 0.000 0.992 392 I CA -0.985 60.330 61.300 0.025 0.000 1.162 392 I CB 1.522 39.549 38.000 0.046 0.000 1.332 392 I HN -0.193 nan 8.210 nan 0.000 0.458 393 L N 4.376 125.584 121.223 -0.025 0.000 2.341 393 L HA 0.739 5.079 4.340 0.000 0.000 0.267 393 L C -0.739 176.071 176.870 -0.100 0.000 1.009 393 L CA -0.843 53.958 54.840 -0.064 0.000 0.819 393 L CB 2.428 44.440 42.059 -0.078 0.000 1.323 393 L HN 0.203 nan 8.230 nan 0.000 0.425 394 V N 0.305 120.123 119.914 -0.160 0.000 2.914 394 V HA 0.930 5.051 4.120 0.000 0.000 0.314 394 V C 0.155 176.070 176.094 -0.298 0.000 1.084 394 V CA -0.378 61.773 62.300 -0.248 0.000 0.963 394 V CB 1.737 33.328 31.823 -0.387 0.000 1.025 394 V HN 0.910 nan 8.190 nan 0.000 0.432 395 G N 0.733 109.354 108.800 -0.298 0.000 2.911 395 G HA2 0.579 4.539 3.960 0.000 0.000 0.299 395 G HA3 0.579 4.539 3.960 0.000 0.000 0.299 395 G C -1.256 173.508 174.900 -0.228 0.000 1.283 395 G CA -0.547 44.399 45.100 -0.256 0.000 0.805 395 G HN 0.536 nan 8.290 nan 0.000 0.548 396 E N 0.673 120.785 120.200 -0.146 0.000 2.413 396 E HA 0.165 4.516 4.350 0.000 0.000 0.263 396 E C 0.855 177.407 176.600 -0.080 0.000 1.015 396 E CA 0.587 56.930 56.400 -0.095 0.000 0.916 396 E CB 0.158 29.829 29.700 -0.049 0.000 0.947 396 E HN 0.554 nan 8.360 nan 0.000 0.440 397 N N 3.561 122.229 118.700 -0.054 0.000 2.815 397 N HA -0.221 4.519 4.740 0.000 0.000 0.249 397 N C -0.476 175.014 175.510 -0.033 0.000 1.114 397 N CA 0.695 53.728 53.050 -0.029 0.000 0.717 397 N CB -0.690 37.783 38.487 -0.023 0.000 1.074 397 N HN 0.690 nan 8.380 nan 0.000 0.555 398 L N -1.803 119.384 121.223 -0.061 0.000 3.970 398 L HA -0.286 4.054 4.340 0.000 0.000 0.425 398 L C 0.180 177.014 176.870 -0.061 0.000 1.162 398 L CA 0.631 55.438 54.840 -0.055 0.000 0.968 398 L CB -1.620 40.473 42.059 0.058 0.000 1.896 398 L HN 0.080 nan 8.230 nan 0.000 1.006 399 V N -0.644 119.215 119.914 -0.091 0.000 2.811 399 V HA 0.080 4.201 4.120 0.000 0.000 0.302 399 V C 0.734 176.775 176.094 -0.089 0.000 1.063 399 V CA 0.050 62.306 62.300 -0.073 0.000 1.088 399 V CB 1.579 33.355 31.823 -0.078 0.000 0.982 399 V HN 0.416 nan 8.190 nan 0.000 0.485 400 C N 4.872 124.140 119.300 -0.052 0.000 2.432 400 C HA 0.486 4.946 4.460 0.000 0.000 0.334 400 C C -0.150 174.823 174.990 -0.029 0.000 1.155 400 C CA -1.402 57.594 59.018 -0.037 0.000 1.335 400 C CB 0.537 28.283 27.740 0.011 0.000 1.964 400 C HN 0.862 nan 8.230 nan 0.000 0.444 401 K N 2.397 122.771 120.400 -0.044 0.000 2.244 401 K HA 0.610 4.930 4.320 0.000 0.000 0.260 401 K C -0.334 176.260 176.600 -0.010 0.000 0.951 401 K CA -0.566 55.697 56.287 -0.041 0.000 0.826 401 K CB 2.002 34.460 32.500 -0.069 0.000 1.108 401 K HN 0.412 nan 8.250 nan 0.000 0.433 402 V N 2.033 121.955 119.914 0.014 0.000 2.999 402 V HA 0.330 4.450 4.120 0.000 0.000 0.307 402 V C 0.369 176.462 176.094 -0.001 0.000 1.084 402 V CA 0.887 63.210 62.300 0.038 0.000 1.155 402 V CB 0.888 32.720 31.823 0.015 0.000 0.975 402 V HN 1.095 nan 8.190 nan 0.000 0.490 403 A N 3.155 125.995 122.820 0.033 0.000 2.321 403 A HA 0.542 4.863 4.320 0.000 0.000 0.293 403 A C -1.096 176.517 177.584 0.049 0.000 0.978 403 A CA -0.247 51.788 52.037 -0.004 0.000 0.550 403 A CB 0.399 19.372 19.000 -0.046 0.000 1.505 403 A HN 0.746 nan 8.150 nan 0.000 0.588 425 P HA 0.302 nan 4.420 nan 0.000 0.208 425 P C 0.824 178.382 177.300 0.430 0.000 1.863 425 P CA -0.124 63.141 63.100 0.275 0.000 1.037 425 P CB 0.346 32.057 31.700 0.019 0.000 1.881 426 I N 1.225 122.135 120.570 0.566 0.000 2.315 426 I HA -0.179 3.991 4.170 0.000 0.000 0.248 426 I C 1.872 178.164 176.117 0.293 0.000 1.117 426 I CA 1.221 62.789 61.300 0.447 0.000 1.404 426 I CB -0.307 37.871 38.000 0.296 0.000 1.071 426 I HN 0.230 nan 8.210 nan 0.000 0.419 427 K N -0.752 119.821 120.400 0.287 0.000 2.211 427 K HA -0.172 4.148 4.320 0.000 0.000 0.203 427 K C 1.775 178.438 176.600 0.104 0.000 1.050 427 K CA 1.097 57.435 56.287 0.086 0.000 0.945 427 K CB -0.025 32.368 32.500 -0.178 0.000 0.732 427 K HN 0.416 nan 8.250 nan 0.000 0.451 428 W N 1.010 122.473 121.300 0.272 0.000 3.211 428 W HA 0.118 4.778 4.660 0.000 0.000 0.292 428 W C 0.256 176.993 176.519 0.363 0.000 1.268 428 W CA -0.064 57.463 57.345 0.303 0.000 1.702 428 W CB 0.403 29.983 29.460 0.202 0.000 1.092 428 W HN -0.163 nan 8.180 nan 0.000 0.643 429 T N 1.066 115.880 114.554 0.435 0.000 2.867 429 T HA 0.529 4.879 4.350 0.000 0.000 0.282 429 T C 0.250 174.804 174.700 -0.243 0.000 1.000 429 T CA -0.361 61.861 62.100 0.204 0.000 1.042 429 T CB 1.938 70.936 68.868 0.216 0.000 0.973 429 T HN -0.059 nan 8.240 nan 0.000 0.465 430 A N 4.951 127.454 122.820 -0.528 0.000 2.425 430 A HA 0.411 4.731 4.320 0.000 0.000 0.242 430 A C -1.252 175.804 177.584 -0.880 0.000 1.077 430 A CA -1.083 50.211 52.037 -1.238 0.000 0.781 430 A CB -0.181 18.443 19.000 -0.627 0.000 1.020 430 A HN 0.535 nan 8.150 nan 0.000 0.494 431 P HA -0.252 nan 4.420 nan 0.000 0.213 431 P C 1.367 178.398 177.300 -0.448 0.000 1.170 431 P CA 1.847 64.604 63.100 -0.573 0.000 0.902 431 P CB -0.099 31.324 31.700 -0.461 0.000 0.789 432 E N 0.041 120.036 120.200 -0.341 0.000 2.284 432 E HA -0.220 4.130 4.350 0.000 0.000 0.200 432 E C 1.671 178.103 176.600 -0.279 0.000 1.008 432 E CA 1.910 58.201 56.400 -0.181 0.000 0.829 432 E CB -0.890 28.756 29.700 -0.091 0.000 0.744 432 E HN 0.222 nan 8.360 nan 0.000 0.491 433 A N 1.465 123.996 122.820 -0.482 0.000 1.924 433 A HA 0.419 4.739 4.320 0.000 0.000 0.211 433 A C 2.436 179.749 177.584 -0.453 0.000 1.198 433 A CA 0.933 52.495 52.037 -0.790 0.000 0.657 433 A CB -0.325 17.779 19.000 -1.495 0.000 0.852 433 A HN 0.351 nan 8.150 nan 0.000 0.454 434 A N -0.701 121.923 122.820 -0.326 0.000 2.070 434 A HA 0.107 4.427 4.320 0.000 0.000 0.220 434 A C 1.941 179.401 177.584 -0.207 0.000 1.159 434 A CA 1.539 53.496 52.037 -0.132 0.000 0.656 434 A CB -0.311 18.588 19.000 -0.170 0.000 0.800 434 A HN 0.462 nan 8.150 nan 0.000 0.453 435 L N -4.035 116.958 121.223 -0.383 0.000 2.641 435 L HA 0.173 4.513 4.340 0.000 0.000 0.207 435 L C 1.397 178.010 176.870 -0.428 0.000 1.049 435 L CA 0.317 54.819 54.840 -0.563 0.000 0.866 435 L CB 0.243 41.659 42.059 -1.072 0.000 1.264 435 L HN 0.363 nan 8.230 nan 0.000 0.483 436 Y N -0.033 120.218 120.300 -0.081 0.000 2.481 436 Y HA 0.428 4.978 4.550 0.000 0.000 0.247 436 Y C 1.595 177.477 175.900 -0.030 0.000 1.151 436 Y CA -0.272 57.796 58.100 -0.053 0.000 1.238 436 Y CB 0.013 38.434 38.460 -0.065 0.000 1.179 436 Y HN 0.191 nan 8.280 nan 0.000 0.524 437 G N 1.601 110.427 108.800 0.044 0.000 2.198 437 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 437 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 437 G C 0.100 175.058 174.900 0.097 0.000 1.025 437 G CA -0.123 45.046 45.100 0.115 0.000 0.769 437 G HN 0.440 nan 8.290 nan 0.000 0.507 438 R N -0.154 120.307 120.500 -0.065 0.000 2.593 438 R HA 0.469 4.810 4.340 0.000 0.000 0.282 438 R C -0.484 175.728 176.300 -0.147 0.000 1.300 438 R CA -0.524 55.562 56.100 -0.023 0.000 1.221 438 R CB 0.138 30.436 30.300 -0.005 0.000 1.157 438 R HN 0.175 nan 8.270 nan 0.000 0.555 439 F N 1.784 121.764 119.950 0.050 0.000 2.438 439 F HA 0.203 4.730 4.527 0.000 0.000 0.356 439 F C 1.199 177.037 175.800 0.062 0.000 1.099 439 F CA 0.091 58.125 58.000 0.056 0.000 1.185 439 F CB 1.208 40.237 39.000 0.050 0.000 1.115 439 F HN 0.396 nan 8.300 nan 0.000 0.526 440 T N 0.110 114.789 114.554 0.208 0.000 2.841 440 T HA 0.332 4.682 4.350 0.000 0.000 0.296 440 T C 0.493 175.319 174.700 0.209 0.000 1.166 440 T CA -0.742 61.459 62.100 0.169 0.000 1.007 440 T CB 1.346 70.279 68.868 0.109 0.000 1.253 440 T HN 0.377 nan 8.240 nan 0.000 0.511 441 I N 0.793 121.480 120.570 0.196 0.000 2.423 441 I HA -0.073 4.098 4.170 0.000 0.000 0.254 441 I C 1.912 178.204 176.117 0.292 0.000 1.151 441 I CA 1.571 63.033 61.300 0.269 0.000 1.421 441 I CB -0.362 37.781 38.000 0.239 0.000 1.079 441 I HN 0.512 nan 8.210 nan 0.000 0.431 442 K N 0.029 120.541 120.400 0.187 0.000 2.103 442 K HA -0.000 4.320 4.320 0.000 0.000 0.204 442 K C 2.341 179.068 176.600 0.213 0.000 1.052 442 K CA 1.388 57.763 56.287 0.147 0.000 0.945 442 K CB -0.993 31.564 32.500 0.095 0.000 0.722 442 K HN 0.498 nan 8.250 nan 0.000 0.443 443 S N 1.143 116.964 115.700 0.202 0.000 2.474 443 S HA -0.125 4.345 4.470 0.000 0.000 0.235 443 S C 1.438 176.248 174.600 0.350 0.000 0.997 443 S CA 1.160 59.484 58.200 0.207 0.000 0.949 443 S CB -0.019 63.207 63.200 0.044 0.000 0.766 443 S HN 0.100 nan 8.310 nan 0.000 0.517 444 D N 1.129 121.768 120.400 0.398 0.000 2.162 444 D HA 0.041 4.681 4.640 0.000 0.000 0.203 444 D C 2.047 178.730 176.300 0.638 0.000 0.967 444 D CA 0.803 55.112 54.000 0.514 0.000 0.840 444 D CB -0.339 40.777 40.800 0.526 0.000 0.972 444 D HN 0.307 nan 8.370 nan 0.000 0.482 445 V N 1.093 121.279 119.914 0.454 0.000 2.392 445 V HA -0.219 3.901 4.120 0.000 0.000 0.249 445 V C 2.202 178.518 176.094 0.370 0.000 1.059 445 V CA 1.330 63.719 62.300 0.148 0.000 1.051 445 V CB -0.478 31.234 31.823 -0.185 0.000 0.658 445 V HN 0.422 nan 8.190 nan 0.000 0.455 446 W N 1.386 122.847 121.300 0.268 0.000 2.335 446 W HA -0.225 4.436 4.660 0.001 0.000 0.311 446 W C 2.500 179.295 176.519 0.460 0.000 1.213 446 W CA 2.260 59.824 57.345 0.365 0.000 1.274 446 W CB -0.556 29.074 29.460 0.282 0.000 1.148 446 W HN 0.403 nan 8.180 nan 0.000 0.498 447 S N 0.635 116.791 115.700 0.759 0.000 2.399 447 S HA -0.218 4.252 4.470 0.000 0.000 0.231 447 S C 1.553 176.472 174.600 0.532 0.000 1.022 447 S CA 1.387 59.982 58.200 0.658 0.000 0.983 447 S CB -1.123 62.419 63.200 0.568 0.000 0.803 447 S HN 0.306 nan 8.310 nan 0.000 0.480 448 F N 2.966 123.152 119.950 0.393 0.000 2.069 448 F HA -0.036 4.491 4.527 0.000 0.000 0.298 448 F C 2.423 178.350 175.800 0.211 0.000 1.113 448 F CA 1.406 59.599 58.000 0.321 0.000 1.214 448 F CB -1.108 38.094 39.000 0.337 0.000 0.978 448 F HN 0.229 nan 8.300 nan 0.000 0.474 449 G N 1.064 109.996 108.800 0.220 0.000 2.469 449 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 449 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 449 G C 1.640 176.720 174.900 0.300 0.000 1.150 449 G CA 1.179 46.263 45.100 -0.028 0.000 0.763 449 G HN 0.372 nan 8.290 nan 0.000 0.561 450 I N 0.629 121.478 120.570 0.466 0.000 2.208 450 I HA -0.098 4.072 4.170 0.000 0.000 0.245 450 I C 2.608 178.828 176.117 0.172 0.000 1.097 450 I CA 0.695 62.140 61.300 0.241 0.000 1.363 450 I CB -1.268 36.807 38.000 0.125 0.000 1.051 450 I HN 0.156 nan 8.210 nan 0.000 0.413 451 L N 0.870 122.211 121.223 0.198 0.000 2.131 451 L HA -0.137 4.203 4.340 0.000 0.000 0.210 451 L C 2.329 179.152 176.870 -0.077 0.000 1.092 451 L CA 1.593 56.490 54.840 0.096 0.000 0.759 451 L CB -0.741 41.336 42.059 0.031 0.000 0.903 451 L HN 0.131 nan 8.230 nan 0.000 0.435 452 L N -0.789 120.315 121.223 -0.199 0.000 2.083 452 L HA -0.214 4.126 4.340 0.000 0.000 0.209 452 L C 2.532 179.360 176.870 -0.069 0.000 1.083 452 L CA 1.755 56.480 54.840 -0.192 0.000 0.752 452 L CB -1.191 40.724 42.059 -0.239 0.000 0.899 452 L HN 0.517 nan 8.230 nan 0.000 0.433 453 T N -3.190 111.363 114.554 -0.001 0.000 2.833 453 T HA -0.180 4.170 4.350 0.000 0.000 0.269 453 T C 1.551 176.244 174.700 -0.013 0.000 1.054 453 T CA 1.199 63.292 62.100 -0.012 0.000 1.135 453 T CB -0.255 68.588 68.868 -0.042 0.000 0.869 453 T HN 0.409 nan 8.240 nan 0.000 0.466 454 E N 1.309 121.526 120.200 0.029 0.000 2.051 454 E HA -0.024 4.326 4.350 0.000 0.000 0.192 454 E C 2.320 178.939 176.600 0.031 0.000 0.991 454 E CA 1.259 57.699 56.400 0.066 0.000 0.799 454 E CB -0.421 29.372 29.700 0.154 0.000 0.748 454 E HN 0.482 nan 8.360 nan 0.000 0.449 455 L N 0.893 122.121 121.223 0.008 0.000 2.083 455 L HA -0.154 4.187 4.340 0.000 0.000 0.209 455 L C 2.458 179.322 176.870 -0.010 0.000 1.083 455 L CA 1.487 56.327 54.840 0.000 0.000 0.752 455 L CB -0.614 41.433 42.059 -0.021 0.000 0.899 455 L HN 0.210 nan 8.230 nan 0.000 0.433 456 T N -3.873 110.666 114.554 -0.025 0.000 3.081 456 T HA -0.034 4.316 4.350 0.000 0.000 0.255 456 T C 1.516 176.200 174.700 -0.028 0.000 1.113 456 T CA 1.059 63.141 62.100 -0.030 0.000 1.082 456 T CB -0.182 68.658 68.868 -0.046 0.000 0.939 456 T HN 0.459 nan 8.240 nan 0.000 0.506 457 T N -1.064 113.475 114.554 -0.024 0.000 3.043 457 T HA 0.287 4.637 4.350 0.000 0.000 0.272 457 T C 0.332 175.020 174.700 -0.019 0.000 0.990 457 T CA -0.602 61.482 62.100 -0.026 0.000 0.897 457 T CB -0.333 68.517 68.868 -0.030 0.000 1.111 457 T HN 0.276 nan 8.240 nan 0.000 0.529 458 K N 1.039 121.432 120.400 -0.013 0.000 3.393 458 K HA -0.161 4.160 4.320 0.000 0.000 0.272 458 K C 0.930 177.528 176.600 -0.004 0.000 1.004 458 K CA 0.444 56.722 56.287 -0.015 0.000 0.764 458 K CB -2.006 30.468 32.500 -0.042 0.000 1.373 458 K HN 0.964 nan 8.250 nan 0.000 0.458 459 G N -0.375 108.439 108.800 0.024 0.000 2.296 459 G HA2 -0.207 3.754 3.960 0.000 0.000 0.188 459 G HA3 -0.207 3.754 3.960 0.000 0.000 0.188 459 G C -0.126 174.817 174.900 0.071 0.000 1.000 459 G CA -0.418 44.710 45.100 0.047 0.000 0.672 459 G HN 0.163 nan 8.290 nan 0.000 0.483 460 R N 0.931 121.459 120.500 0.048 0.000 2.590 460 R HA 0.454 4.795 4.340 0.000 0.000 0.274 460 R C 0.775 177.115 176.300 0.068 0.000 1.061 460 R CA -0.408 55.718 56.100 0.043 0.000 1.081 460 R CB 0.596 30.899 30.300 0.005 0.000 0.984 460 R HN 0.177 nan 8.270 nan 0.000 0.448 461 V N 6.084 126.045 119.914 0.079 0.000 2.673 461 V HA 0.021 4.141 4.120 0.000 0.000 0.303 461 V C -1.430 174.612 176.094 -0.087 0.000 1.046 461 V CA -0.701 61.640 62.300 0.069 0.000 1.126 461 V CB 0.518 32.396 31.823 0.091 0.000 0.934 461 V HN 0.681 nan 8.190 nan 0.000 0.487 462 P HA 0.121 nan 4.420 nan 0.000 0.272 462 P C -0.873 176.288 177.300 -0.232 0.000 1.240 462 P CA -0.135 62.700 63.100 -0.442 0.000 0.791 462 P CB 0.093 31.315 31.700 -0.797 0.000 0.978 463 Y N -2.413 117.803 120.300 -0.141 0.000 3.018 463 Y HA -0.150 4.400 4.550 0.001 0.000 0.181 463 Y C -1.643 174.226 175.900 -0.051 0.000 1.542 463 Y CA -0.394 57.667 58.100 -0.064 0.000 0.975 463 Y CB -2.838 35.577 38.460 -0.075 0.000 1.379 463 Y HN 0.377 nan 8.280 nan 0.000 0.423 464 P HA 0.208 nan 4.420 nan 0.000 0.267 464 P C 1.113 178.433 177.300 0.034 0.000 1.205 464 P CA 1.432 64.550 63.100 0.029 0.000 0.765 464 P CB 1.246 32.950 31.700 0.008 0.000 0.828 465 G N 2.491 111.306 108.800 0.025 0.000 2.249 465 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 465 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 465 G C -0.022 174.882 174.900 0.005 0.000 1.036 465 G CA -0.016 45.092 45.100 0.013 0.000 0.824 465 G HN 0.515 nan 8.290 nan 0.000 0.504 466 M N 0.057 119.667 119.600 0.016 0.000 2.321 466 M HA 0.524 5.004 4.480 0.000 0.000 0.315 466 M C 0.773 177.069 176.300 -0.008 0.000 1.052 466 M CA -0.963 54.332 55.300 -0.009 0.000 0.936 466 M CB 2.440 35.030 32.600 -0.015 0.000 1.639 466 M HN 0.366 nan 8.290 nan 0.000 0.433 467 V N 0.940 120.839 119.914 -0.024 0.000 3.336 467 V HA 0.369 4.489 4.120 0.000 0.000 0.304 467 V C 0.829 176.897 176.094 -0.043 0.000 1.073 467 V CA -0.411 61.878 62.300 -0.018 0.000 1.074 467 V CB 0.615 32.426 31.823 -0.019 0.000 1.161 467 V HN 0.878 nan 8.190 nan 0.000 0.460 468 N N 0.428 119.110 118.700 -0.030 0.000 2.244 468 N HA -0.105 4.635 4.740 0.000 0.000 0.183 468 N C 1.711 177.167 175.510 -0.091 0.000 1.016 468 N CA 1.719 54.739 53.050 -0.051 0.000 0.866 468 N CB -0.777 37.701 38.487 -0.014 0.000 0.980 468 N HN 0.764 nan 8.380 nan 0.000 0.430 469 R N 1.218 121.669 120.500 -0.080 0.000 2.120 469 R HA -0.011 4.329 4.340 0.000 0.000 0.234 469 R C 1.785 178.021 176.300 -0.106 0.000 1.123 469 R CA 1.130 57.175 56.100 -0.091 0.000 0.975 469 R CB 0.004 30.260 30.300 -0.073 0.000 0.866 469 R HN 0.269 nan 8.270 nan 0.000 0.446 470 E N -1.009 119.125 120.200 -0.111 0.000 2.106 470 E HA -0.135 4.216 4.350 0.000 0.000 0.192 470 E C 1.803 178.292 176.600 -0.185 0.000 0.984 470 E CA 1.360 57.679 56.400 -0.135 0.000 0.806 470 E CB 0.136 29.758 29.700 -0.129 0.000 0.750 470 E HN 0.098 nan 8.360 nan 0.000 0.458 471 V N 1.022 120.794 119.914 -0.236 0.000 2.295 471 V HA -0.264 3.856 4.120 0.000 0.000 0.246 471 V C 2.255 178.177 176.094 -0.286 0.000 1.049 471 V CA 1.484 63.544 62.300 -0.400 0.000 1.024 471 V CB -0.381 31.134 31.823 -0.513 0.000 0.648 471 V HN 0.296 nan 8.190 nan 0.000 0.447 472 L N -0.312 120.790 121.223 -0.202 0.000 2.046 472 L HA -0.188 4.152 4.340 0.000 0.000 0.208 472 L C 2.397 179.190 176.870 -0.129 0.000 1.077 472 L CA 1.626 56.368 54.840 -0.164 0.000 0.747 472 L CB -0.680 41.288 42.059 -0.151 0.000 0.896 472 L HN 0.346 nan 8.230 nan 0.000 0.432 473 D N -0.578 119.751 120.400 -0.117 0.000 2.092 473 D HA -0.197 4.443 4.640 0.000 0.000 0.193 473 D C 2.351 178.611 176.300 -0.066 0.000 0.994 473 D CA 1.171 55.118 54.000 -0.088 0.000 0.828 473 D CB -0.074 40.672 40.800 -0.089 0.000 0.963 473 D HN 0.279 nan 8.370 nan 0.000 0.450 474 Q N -0.053 119.701 119.800 -0.076 0.000 2.163 474 Q HA 0.018 4.358 4.340 0.000 0.000 0.198 474 Q C 2.424 178.478 176.000 0.090 0.000 0.954 474 Q CA 0.320 56.111 55.803 -0.020 0.000 0.851 474 Q CB 0.053 28.728 28.738 -0.104 0.000 0.928 474 Q HN 0.193 nan 8.270 nan 0.000 0.459 475 V N 1.821 121.767 119.914 0.053 0.000 2.490 475 V HA -0.203 3.918 4.120 0.000 0.000 0.250 475 V C 2.184 178.322 176.094 0.073 0.000 1.061 475 V CA 1.501 63.859 62.300 0.097 0.000 1.064 475 V CB -0.366 31.498 31.823 0.067 0.000 0.670 475 V HN 0.280 nan 8.190 nan 0.000 0.461 476 E N 0.322 120.529 120.200 0.011 0.000 2.150 476 E HA -0.143 4.208 4.350 0.000 0.000 0.193 476 E C 2.302 178.919 176.600 0.028 0.000 0.985 476 E CA 0.934 57.335 56.400 0.003 0.000 0.814 476 E CB -0.145 29.535 29.700 -0.033 0.000 0.752 476 E HN 0.578 nan 8.360 nan 0.000 0.466 477 R N -0.888 119.634 120.500 0.036 0.000 2.310 477 R HA 0.082 4.423 4.340 0.000 0.000 0.202 477 R C 1.220 177.565 176.300 0.076 0.000 0.933 477 R CA 0.586 56.712 56.100 0.044 0.000 1.054 477 R CB 0.530 30.848 30.300 0.029 0.000 0.985 477 R HN 0.225 nan 8.270 nan 0.000 0.489 478 G N -0.012 108.849 108.800 0.103 0.000 2.192 478 G HA2 -0.304 3.656 3.960 0.000 0.000 0.193 478 G HA3 -0.304 3.656 3.960 0.000 0.000 0.193 478 G C -0.084 174.901 174.900 0.142 0.000 0.999 478 G CA -0.343 44.826 45.100 0.115 0.000 0.659 478 G HN 0.311 nan 8.290 nan 0.000 0.503 479 Y N 2.491 122.817 120.300 0.043 0.000 2.757 479 Y HA 0.475 5.026 4.550 0.000 0.000 0.344 479 Y C 0.646 176.589 175.900 0.070 0.000 1.263 479 Y CA 0.175 58.304 58.100 0.048 0.000 1.493 479 Y CB 0.470 38.943 38.460 0.022 0.000 1.342 479 Y HN 0.274 nan 8.280 nan 0.000 0.627 480 R N 5.232 125.219 120.500 -0.854 0.000 2.604 480 R HA 0.240 4.580 4.340 0.000 0.000 0.270 480 R C -1.011 174.795 176.300 -0.822 0.000 1.052 480 R CA -1.050 54.675 56.100 -0.625 0.000 0.902 480 R CB 1.626 31.841 30.300 -0.141 0.000 1.233 480 R HN 0.875 nan 8.270 nan 0.000 0.455 481 M N 4.690 123.930 119.600 -0.599 0.000 2.261 481 M HA 0.012 4.493 4.480 0.000 0.000 0.350 481 M C -1.530 174.736 176.300 -0.057 0.000 1.343 481 M CA -0.329 54.758 55.300 -0.355 0.000 1.003 481 M CB 0.330 32.653 32.600 -0.462 0.000 1.848 481 M HN 0.215 nan 8.290 nan 0.000 0.456 482 P HA -0.012 nan 4.420 nan 0.000 0.288 482 P C -0.633 176.372 177.300 -0.491 0.000 1.291 482 P CA -0.531 62.526 63.100 -0.071 0.000 0.766 482 P CB 0.343 32.028 31.700 -0.025 0.000 1.242 483 C N 2.331 121.241 119.300 -0.650 0.000 2.540 483 C HA 0.274 4.734 4.460 0.000 0.000 0.377 483 C C -1.698 173.125 174.990 -0.278 0.000 1.274 483 C CA -1.495 57.110 59.018 -0.689 0.000 1.718 483 C CB -1.452 26.079 27.740 -0.348 0.000 2.391 483 C HN 0.394 nan 8.230 nan 0.000 0.565 484 P HA 0.159 nan 4.420 nan 0.000 0.269 484 P C -2.526 174.728 177.300 -0.076 0.000 1.217 484 P CA -0.864 62.167 63.100 -0.116 0.000 0.783 484 P CB -0.443 31.201 31.700 -0.094 0.000 0.898 485 P HA -0.153 nan 4.420 nan 0.000 0.260 485 P C 0.349 177.637 177.300 -0.020 0.000 1.147 485 P CA 1.076 64.159 63.100 -0.030 0.000 0.758 485 P CB -0.373 31.312 31.700 -0.025 0.000 0.744 486 E N -1.470 118.725 120.200 -0.008 0.000 3.065 486 E HA -0.295 4.056 4.350 0.000 0.000 0.277 486 E C 0.040 176.649 176.600 0.016 0.000 1.008 486 E CA 0.369 56.774 56.400 0.008 0.000 0.864 486 E CB -1.815 27.892 29.700 0.012 0.000 1.439 486 E HN 0.490 nan 8.360 nan 0.000 0.445 487 C N 1.896 121.196 119.300 -0.002 0.000 2.281 487 C HA 0.337 4.797 4.460 0.000 0.000 0.336 487 C C -1.845 173.166 174.990 0.035 0.000 1.217 487 C CA -2.063 56.958 59.018 0.005 0.000 1.730 487 C CB -0.248 27.469 27.740 -0.038 0.000 2.338 487 C HN 0.084 nan 8.230 nan 0.000 0.521 488 P HA 0.014 nan 4.420 nan 0.000 0.267 488 P C 0.618 177.989 177.300 0.118 0.000 1.195 488 P CA 0.580 63.745 63.100 0.109 0.000 0.773 488 P CB 0.481 32.287 31.700 0.176 0.000 0.837 489 E N 0.658 120.923 120.200 0.110 0.000 2.371 489 E HA -0.081 4.269 4.350 0.000 0.000 0.194 489 E C 1.318 177.996 176.600 0.130 0.000 1.012 489 E CA 0.945 57.415 56.400 0.117 0.000 0.860 489 E CB -0.678 29.074 29.700 0.087 0.000 0.811 489 E HN 0.486 nan 8.360 nan 0.000 0.502 490 S N 1.545 117.338 115.700 0.156 0.000 2.399 490 S HA -0.085 4.385 4.470 0.000 0.000 0.231 490 S C 2.141 176.943 174.600 0.337 0.000 1.022 490 S CA 0.422 58.762 58.200 0.232 0.000 0.983 490 S CB -0.607 62.727 63.200 0.222 0.000 0.803 490 S HN 0.169 nan 8.310 nan 0.000 0.480 491 L N 1.020 122.421 121.223 0.297 0.000 1.994 491 L HA -0.168 4.172 4.340 0.000 0.000 0.208 491 L C 2.904 179.824 176.870 0.083 0.000 1.071 491 L CA 2.229 57.169 54.840 0.166 0.000 0.745 491 L CB -0.712 41.363 42.059 0.026 0.000 0.892 491 L HN 0.544 nan 8.230 nan 0.000 0.431 492 H N -0.558 118.486 119.070 -0.044 0.000 2.387 492 H HA -0.209 4.348 4.556 0.000 0.000 0.299 492 H C 1.741 176.956 175.328 -0.187 0.000 1.099 492 H CA 1.330 57.304 56.048 -0.123 0.000 1.315 492 H CB 0.367 30.093 29.762 -0.060 0.000 1.380 492 H HN 0.385 nan 8.280 nan 0.000 0.513 493 D N 0.701 121.035 120.400 -0.109 0.000 2.123 493 D HA -0.159 4.481 4.640 0.000 0.000 0.196 493 D C 2.192 178.308 176.300 -0.305 0.000 0.992 493 D CA 0.710 54.578 54.000 -0.221 0.000 0.833 493 D CB -0.302 40.429 40.800 -0.116 0.000 0.954 493 D HN 0.343 nan 8.370 nan 0.000 0.455 494 L N -0.028 121.029 121.223 -0.278 0.000 2.376 494 L HA -0.001 4.339 4.340 0.000 0.000 0.219 494 L C 2.109 178.719 176.870 -0.434 0.000 1.133 494 L CA 0.745 55.372 54.840 -0.354 0.000 0.816 494 L CB -0.074 41.779 42.059 -0.343 0.000 0.933 494 L HN -0.039 nan 8.230 nan 0.000 0.449 495 M N -2.530 116.735 119.600 -0.559 0.000 2.160 495 M HA -0.175 4.305 4.480 0.000 0.000 0.264 495 M C 2.328 177.722 176.300 -1.510 0.000 1.073 495 M CA 1.334 55.951 55.300 -1.138 0.000 1.142 495 M CB -0.655 31.266 32.600 -1.130 0.000 1.358 495 M HN 0.244 nan 8.290 nan 0.000 0.422 496 C N 0.317 119.081 119.300 -0.894 0.000 2.422 496 C HA -0.137 4.323 4.460 0.000 0.000 0.279 496 C C 2.730 177.486 174.990 -0.389 0.000 1.305 496 C CA 0.903 59.611 59.018 -0.517 0.000 1.757 496 C CB -1.005 26.500 27.740 -0.392 0.000 1.962 496 C HN 0.554 nan 8.230 nan 0.000 0.499 497 Q N -0.618 118.935 119.800 -0.412 0.000 2.084 497 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 497 Q C 2.272 178.085 176.000 -0.312 0.000 0.978 497 Q CA 1.947 57.554 55.803 -0.326 0.000 0.844 497 Q CB -0.209 28.319 28.738 -0.350 0.000 0.898 497 Q HN 0.713 nan 8.270 nan 0.000 0.426 498 C N -0.800 118.238 119.300 -0.436 0.000 2.419 498 C HA -0.113 4.348 4.460 0.000 0.000 0.283 498 C C 1.018 175.864 174.990 -0.240 0.000 1.373 498 C CA 0.078 58.889 59.018 -0.345 0.000 1.781 498 C CB -0.864 26.634 27.740 -0.403 0.000 1.886 498 C HN 0.621 nan 8.230 nan 0.000 0.520 499 W N 1.227 122.297 121.300 -0.384 0.000 3.194 499 W HA 0.316 4.976 4.660 0.000 0.000 0.408 499 W C 0.608 177.034 176.519 -0.155 0.000 1.072 499 W CA -1.032 55.907 57.345 -0.676 0.000 1.953 499 W CB -0.999 27.940 29.460 -0.869 0.000 1.091 499 W HN 0.275 nan 8.180 nan 0.000 0.699 500 R N 1.429 122.013 120.500 0.140 0.000 2.585 500 R HA -0.046 4.294 4.340 0.000 0.000 0.275 500 R C 1.644 178.119 176.300 0.290 0.000 1.018 500 R CA 0.199 56.391 56.100 0.152 0.000 1.072 500 R CB 0.951 31.284 30.300 0.055 0.000 0.953 500 R HN 0.073 nan 8.270 nan 0.000 0.419 501 K N 1.845 122.385 120.400 0.233 0.000 2.044 501 K HA -0.167 4.154 4.320 0.000 0.000 0.210 501 K C -0.124 176.567 176.600 0.152 0.000 1.049 501 K CA 1.636 58.051 56.287 0.213 0.000 0.927 501 K CB 0.166 32.745 32.500 0.132 0.000 0.713 501 K HN 0.457 nan 8.250 nan 0.000 0.443 502 D N 0.747 121.211 120.400 0.107 0.000 2.339 502 D HA 0.084 4.724 4.640 0.000 0.000 0.241 502 D C -1.937 174.405 176.300 0.071 0.000 1.183 502 D CA -2.079 51.963 54.000 0.069 0.000 0.859 502 D CB 1.578 42.402 40.800 0.040 0.000 1.067 502 D HN 0.095 nan 8.370 nan 0.000 0.484 503 P HA -0.114 nan 4.420 nan 0.000 0.221 503 P C 1.226 178.556 177.300 0.050 0.000 1.150 503 P CA 0.619 63.769 63.100 0.083 0.000 0.800 503 P CB 0.218 31.958 31.700 0.068 0.000 0.787 504 E N 0.285 120.503 120.200 0.029 0.000 2.501 504 E HA -0.207 4.143 4.350 0.000 0.000 0.203 504 E C 0.988 177.581 176.600 -0.011 0.000 1.072 504 E CA 1.194 57.600 56.400 0.010 0.000 0.885 504 E CB -0.407 29.296 29.700 0.006 0.000 0.813 504 E HN 0.262 nan 8.360 nan 0.000 0.556 505 E N 0.552 120.744 120.200 -0.013 0.000 2.290 505 E HA 0.126 4.477 4.350 0.000 0.000 0.199 505 E C 0.330 176.880 176.600 -0.084 0.000 0.912 505 E CA -0.085 56.287 56.400 -0.046 0.000 0.924 505 E CB 0.129 29.809 29.700 -0.033 0.000 0.901 505 E HN 0.106 nan 8.360 nan 0.000 0.487 506 R N 2.135 122.604 120.500 -0.051 0.000 2.587 506 R HA -0.041 4.300 4.340 0.000 0.000 0.268 506 R C -2.256 173.943 176.300 -0.168 0.000 0.978 506 R CA -0.221 55.822 56.100 -0.095 0.000 1.097 506 R CB -0.251 30.042 30.300 -0.012 0.000 0.917 506 R HN 0.017 nan 8.270 nan 0.000 0.414 507 P HA 0.067 nan 4.420 nan 0.000 0.276 507 P C -0.616 176.527 177.300 -0.261 0.000 1.244 507 P CA -0.548 62.366 63.100 -0.311 0.000 0.801 507 P CB 0.721 32.127 31.700 -0.489 0.000 1.006 508 T N -1.687 112.771 114.554 -0.161 0.000 2.860 508 T HA 0.164 4.514 4.350 0.000 0.000 0.299 508 T C 0.969 175.555 174.700 -0.190 0.000 1.045 508 T CA -0.092 61.931 62.100 -0.128 0.000 1.071 508 T CB -0.237 68.640 68.868 0.015 0.000 0.985 508 T HN 0.095 nan 8.240 nan 0.000 0.537 509 F N 0.096 120.019 119.950 -0.046 0.000 2.202 509 F HA -0.008 4.519 4.527 0.000 0.000 0.301 509 F C 2.629 178.407 175.800 -0.038 0.000 1.082 509 F CA 1.617 59.552 58.000 -0.109 0.000 1.313 509 F CB -0.539 38.398 39.000 -0.105 0.000 1.024 509 F HN 0.793 nan 8.300 nan 0.000 0.495 510 E N -0.791 119.499 120.200 0.150 0.000 2.072 510 E HA -0.271 4.079 4.350 0.000 0.000 0.191 510 E C 2.157 178.821 176.600 0.107 0.000 0.985 510 E CA 1.186 57.656 56.400 0.116 0.000 0.801 510 E CB -0.321 29.440 29.700 0.101 0.000 0.750 510 E HN 0.513 nan 8.360 nan 0.000 0.452 511 Y N 1.121 121.414 120.300 -0.012 0.000 2.133 511 Y HA -0.185 4.366 4.550 0.000 0.000 0.287 511 Y C 2.031 177.937 175.900 0.010 0.000 1.134 511 Y CA 1.529 59.622 58.100 -0.011 0.000 1.133 511 Y CB -0.413 38.010 38.460 -0.062 0.000 0.987 511 Y HN -0.007 nan 8.280 nan 0.000 0.502 512 L N 0.370 121.696 121.223 0.173 0.000 2.021 512 L HA -0.354 3.986 4.340 0.000 0.000 0.215 512 L C 2.750 179.692 176.870 0.120 0.000 1.074 512 L CA 2.219 57.112 54.840 0.090 0.000 0.760 512 L CB -0.769 41.144 42.059 -0.243 0.000 0.889 512 L HN 0.383 nan 8.230 nan 0.000 0.433 513 Q N -0.296 119.551 119.800 0.078 0.000 2.050 513 Q HA -0.247 4.094 4.340 0.000 0.000 0.202 513 Q C 2.234 178.283 176.000 0.082 0.000 0.980 513 Q CA 1.992 57.855 55.803 0.101 0.000 0.840 513 Q CB -0.138 28.660 28.738 0.100 0.000 0.898 513 Q HN 0.509 nan 8.270 nan 0.000 0.424 514 A N 0.202 123.039 122.820 0.028 0.000 1.898 514 A HA -0.164 4.156 4.320 0.000 0.000 0.216 514 A C 1.910 179.482 177.584 -0.020 0.000 1.181 514 A CA 1.193 53.221 52.037 -0.015 0.000 0.620 514 A CB -1.044 17.914 19.000 -0.069 0.000 0.819 514 A HN 0.656 nan 8.150 nan 0.000 0.442 515 F N 0.454 120.279 119.950 -0.209 0.000 2.126 515 F HA -0.174 4.353 4.527 0.001 0.000 0.299 515 F C 1.729 177.539 175.800 0.016 0.000 1.096 515 F CA 1.880 59.789 58.000 -0.153 0.000 1.255 515 F CB -0.092 38.801 39.000 -0.179 0.000 0.997 515 F HN 0.142 nan 8.300 nan 0.000 0.479 516 L N -0.426 120.852 121.223 0.090 0.000 2.418 516 L HA -0.043 4.298 4.340 0.000 0.000 0.218 516 L C 2.133 179.013 176.870 0.017 0.000 1.125 516 L CA 0.753 55.614 54.840 0.035 0.000 0.835 516 L CB -0.480 41.687 42.059 0.181 0.000 0.953 516 L HN 0.112 nan 8.230 nan 0.000 0.454 517 E N 0.047 120.259 120.200 0.020 0.000 2.158 517 E HA -0.153 4.198 4.350 0.000 0.000 0.191 517 E C 0.700 177.308 176.600 0.014 0.000 0.982 517 E CA 0.880 57.300 56.400 0.034 0.000 0.823 517 E CB 0.297 30.017 29.700 0.034 0.000 0.766 517 E HN 0.362 nan 8.360 nan 0.000 0.468 518 D N -1.048 119.317 120.400 -0.057 0.000 2.363 518 D HA -0.016 4.624 4.640 0.000 0.000 0.214 518 D C 0.710 176.915 176.300 -0.158 0.000 1.093 518 D CA -0.104 53.847 54.000 -0.081 0.000 0.837 518 D CB 0.003 40.739 40.800 -0.107 0.000 0.948 518 D HN 0.154 nan 8.370 nan 0.000 0.507 519 Y N 0.476 120.566 120.300 -0.350 0.000 2.102 519 Y HA -0.285 4.265 4.550 0.000 0.000 0.280 519 Y C 1.257 176.844 175.900 -0.522 0.000 1.178 519 Y CA 1.695 59.425 58.100 -0.617 0.000 1.146 519 Y CB -0.264 37.758 38.460 -0.731 0.000 0.968 519 Y HN -0.056 nan 8.280 nan 0.000 0.504 520 F N -1.241 118.671 119.950 -0.064 0.000 2.811 520 F HA 0.017 4.545 4.527 0.001 0.000 0.301 520 F C 1.962 177.695 175.800 -0.111 0.000 1.151 520 F CA 1.062 59.012 58.000 -0.084 0.000 1.412 520 F CB -0.146 38.872 39.000 0.029 0.000 1.113 520 F HN -0.029 nan 8.300 nan 0.000 0.579 521 T N -2.452 112.088 114.554 -0.023 0.000 3.085 521 T HA -0.003 4.347 4.350 0.000 0.000 0.241 521 T C 2.022 176.663 174.700 -0.099 0.000 0.988 521 T CA 0.852 62.931 62.100 -0.035 0.000 1.117 521 T CB 0.062 68.921 68.868 -0.014 0.000 0.978 521 T HN -0.004 nan 8.240 nan 0.000 0.454 522 S N 1.046 116.652 115.700 -0.156 0.000 2.458 522 S HA 0.146 4.616 4.470 0.000 0.000 0.223 522 S C 1.055 175.534 174.600 -0.202 0.000 1.019 522 S CA 0.422 58.532 58.200 -0.151 0.000 0.937 522 S CB 0.173 63.293 63.200 -0.134 0.000 0.788 522 S HN 0.410 nan 8.310 nan 0.000 0.511 523 T N 0.000 114.329 114.554 -0.374 0.000 3.816 523 T HA 0.000 4.350 4.350 0.000 0.000 0.228 523 T CA 0.000 61.833 62.100 -0.445 0.000 1.349 523 T CB 0.000 68.439 68.868 -0.716 0.000 0.612 523 T HN 0.000 nan 8.240 nan 0.000 0.658