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 2bdf_1_A DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGSL LDFLKGETGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LARLIEXXXX XXXXXXXFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKEPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQ 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 0.067 0.000 0.988 257 K CA 0.000 56.317 56.287 0.050 0.000 0.838 257 K CB 0.000 32.530 32.500 0.050 0.000 1.064 258 D N -1.512 118.942 120.400 0.090 0.000 2.671 258 D HA 0.416 5.175 4.640 0.198 0.000 0.273 258 D C -0.692 175.685 176.300 0.128 0.000 1.264 258 D CA -0.213 53.861 54.000 0.123 0.000 0.788 258 D CB 1.316 42.215 40.800 0.164 0.000 1.324 258 D HN 0.439 nan 8.370 nan 0.000 0.424 259 A N 0.111 122.996 122.820 0.108 0.000 2.248 259 A HA 0.050 4.489 4.320 0.198 0.000 0.210 259 A C 0.851 178.392 177.584 -0.072 0.000 1.174 259 A CA 0.535 52.563 52.037 -0.015 0.000 0.750 259 A CB -0.887 18.044 19.000 -0.115 0.000 0.780 259 A HN 0.597 nan 8.150 nan 0.000 0.478 260 W N 0.121 121.447 121.300 0.044 0.000 3.278 260 W HA 0.242 5.022 4.660 0.200 0.000 0.308 260 W C 0.436 176.980 176.519 0.042 0.000 1.253 260 W CA -0.402 56.971 57.345 0.047 0.000 1.759 260 W CB 0.540 30.016 29.460 0.028 0.000 1.093 260 W HN 0.079 nan 8.180 nan 0.000 0.648 261 E N 1.883 122.218 120.200 0.225 0.000 2.384 261 E HA 0.183 4.652 4.350 0.198 0.000 0.266 261 E C -0.046 176.636 176.600 0.138 0.000 1.012 261 E CA 0.103 56.593 56.400 0.149 0.000 0.901 261 E CB 0.564 30.328 29.700 0.107 0.000 0.967 261 E HN 0.233 nan 8.360 nan 0.000 0.435 262 I N -0.223 120.420 120.570 0.123 0.000 2.730 262 I HA 0.534 4.823 4.170 0.198 0.000 0.298 262 I C -2.644 173.544 176.117 0.118 0.000 1.089 262 I CA -2.926 58.467 61.300 0.155 0.000 1.041 262 I CB 2.237 40.362 38.000 0.209 0.000 1.235 262 I HN 0.071 nan 8.210 nan 0.000 0.423 263 P HA 0.208 nan 4.420 nan 0.000 0.271 263 P C 0.228 177.587 177.300 0.098 0.000 1.220 263 P CA -0.327 62.828 63.100 0.091 0.000 0.768 263 P CB 0.829 32.583 31.700 0.090 0.000 0.848 264 R N 2.578 123.109 120.500 0.051 0.000 2.159 264 R HA -0.207 4.252 4.340 0.198 0.000 0.237 264 R C 0.858 177.214 176.300 0.093 0.000 1.131 264 R CA 1.635 57.768 56.100 0.056 0.000 0.982 264 R CB 0.021 30.299 30.300 -0.037 0.000 0.868 264 R HN 0.470 nan 8.270 nan 0.000 0.453 265 E N -0.236 120.010 120.200 0.077 0.000 2.338 265 E HA -0.101 4.368 4.350 0.198 0.000 0.197 265 E C 1.572 178.238 176.600 0.111 0.000 1.007 265 E CA 1.272 57.718 56.400 0.077 0.000 0.849 265 E CB 0.085 29.817 29.700 0.054 0.000 0.774 265 E HN 0.363 nan 8.360 nan 0.000 0.506 266 S N -0.154 115.644 115.700 0.163 0.000 2.650 266 S HA 0.106 4.695 4.470 0.198 0.000 0.219 266 S C 0.475 175.270 174.600 0.326 0.000 0.960 266 S CA -0.091 58.256 58.200 0.244 0.000 0.925 266 S CB -0.176 63.225 63.200 0.336 0.000 0.775 266 S HN 0.050 nan 8.310 nan 0.000 0.525 267 L N 1.209 122.563 121.223 0.219 0.000 2.342 267 L HA 0.625 5.084 4.340 0.198 0.000 0.271 267 L C 0.036 176.973 176.870 0.112 0.000 1.008 267 L CA -0.833 54.115 54.840 0.179 0.000 0.818 267 L CB 2.054 44.204 42.059 0.150 0.000 1.296 267 L HN 0.100 nan 8.230 nan 0.000 0.427 268 R N 3.498 124.047 120.500 0.082 0.000 2.625 268 R HA 0.433 4.892 4.340 0.198 0.000 0.286 268 R C -1.583 174.726 176.300 0.014 0.000 1.406 268 R CA -0.562 55.562 56.100 0.040 0.000 1.052 268 R CB 0.820 31.154 30.300 0.057 0.000 1.203 268 R HN 0.577 nan 8.270 nan 0.000 0.502 269 L N 4.347 125.526 121.223 -0.074 0.000 2.410 269 L HA 0.188 4.647 4.340 0.198 0.000 0.273 269 L C 0.701 177.628 176.870 0.094 0.000 1.152 269 L CA 0.275 55.064 54.840 -0.085 0.000 0.855 269 L CB 1.133 42.851 42.059 -0.569 0.000 1.129 269 L HN 0.779 nan 8.230 nan 0.000 0.463 270 E N 2.025 122.429 120.200 0.341 0.000 2.538 270 E HA 0.166 4.635 4.350 0.198 0.000 0.188 270 E C -0.513 176.344 176.600 0.429 0.000 1.014 270 E CA -0.055 56.538 56.400 0.321 0.000 1.140 270 E CB 0.596 30.378 29.700 0.137 0.000 1.262 270 E HN 0.364 nan 8.360 nan 0.000 0.488 271 V N 2.389 122.426 119.914 0.206 0.000 2.435 271 V HA 0.216 4.455 4.120 0.198 0.000 0.290 271 V C -0.279 175.489 176.094 -0.543 0.000 1.030 271 V CA -0.747 61.491 62.300 -0.104 0.000 0.881 271 V CB 1.490 33.268 31.823 -0.075 0.000 0.983 271 V HN 0.103 nan 8.190 nan 0.000 0.445 272 K N 3.522 123.257 120.400 -1.109 0.000 2.310 272 K HA 0.357 4.796 4.320 0.198 0.000 0.290 272 K C 0.615 176.846 176.600 -0.615 0.000 1.077 272 K CA -0.235 55.163 56.287 -1.482 0.000 0.922 272 K CB 0.536 32.226 32.500 -1.350 0.000 1.057 272 K HN 0.625 nan 8.250 nan 0.000 0.479 273 L N 2.462 123.430 121.223 -0.424 0.000 2.102 273 L HA 0.165 4.624 4.340 0.198 0.000 0.202 273 L C 1.258 178.040 176.870 -0.147 0.000 1.076 273 L CA 0.688 55.425 54.840 -0.172 0.000 0.761 273 L CB -0.041 41.996 42.059 -0.036 0.000 0.921 273 L HN 0.776 nan 8.230 nan 0.000 0.444 274 G N -1.551 107.153 108.800 -0.161 0.000 2.645 274 G HA2 0.490 4.569 3.960 0.198 0.000 0.292 274 G HA3 0.490 4.569 3.960 0.198 0.000 0.292 274 G C -2.100 172.753 174.900 -0.079 0.000 1.415 274 G CA -0.245 44.797 45.100 -0.096 0.000 0.785 274 G HN -0.109 nan 8.290 nan 0.000 0.483 275 Q N -0.437 119.342 119.800 -0.036 0.000 2.353 275 Q HA 0.592 5.051 4.340 0.198 0.000 0.275 275 Q C -0.803 175.195 176.000 -0.003 0.000 1.029 275 Q CA -0.457 55.343 55.803 -0.004 0.000 0.848 275 Q CB 1.926 30.655 28.738 -0.015 0.000 1.390 275 Q HN 1.069 nan 8.270 nan 0.000 0.401 276 G N 0.116 108.923 108.800 0.011 0.000 3.257 276 G HA2 0.430 4.509 3.960 0.198 0.000 0.205 276 G HA3 0.430 4.509 3.960 0.198 0.000 0.205 276 G C 0.435 175.273 174.900 -0.103 0.000 1.234 276 G CA 0.163 45.240 45.100 -0.039 0.000 0.918 276 G HN 0.867 nan 8.290 nan 0.000 0.602 277 C N -2.171 116.966 119.300 -0.271 0.000 2.865 277 C HA 0.453 5.032 4.460 0.198 0.000 0.280 277 C C 2.074 176.907 174.990 -0.261 0.000 1.255 277 C CA -0.157 58.677 59.018 -0.307 0.000 1.705 277 C CB -1.456 26.038 27.740 -0.410 0.000 2.080 277 C HN 0.394 nan 8.230 nan 0.000 0.591 278 F N 2.182 122.139 119.950 0.011 0.000 2.512 278 F HA 0.435 5.080 4.527 0.195 0.000 0.296 278 F C 1.853 177.611 175.800 -0.069 0.000 1.110 278 F CA 0.989 58.986 58.000 -0.004 0.000 1.446 278 F CB -0.006 39.051 39.000 0.096 0.000 1.092 278 F HN 0.581 nan 8.300 nan 0.000 0.554 279 G N 0.050 108.934 108.800 0.140 0.000 2.534 279 G HA2 0.291 4.370 3.960 0.198 0.000 0.142 279 G HA3 0.291 4.370 3.960 0.198 0.000 0.142 279 G C -1.567 173.412 174.900 0.131 0.000 1.178 279 G CA -0.549 44.604 45.100 0.087 0.000 1.037 279 G HN 0.148 nan 8.290 nan 0.000 0.474 280 E N -1.541 118.767 120.200 0.180 0.000 2.454 280 E HA 0.658 5.127 4.350 0.198 0.000 0.279 280 E C -1.617 175.123 176.600 0.233 0.000 1.029 280 E CA -1.053 55.459 56.400 0.187 0.000 0.831 280 E CB 2.375 32.207 29.700 0.220 0.000 1.405 280 E HN 0.589 nan 8.360 nan 0.000 0.463 281 V N 0.441 120.436 119.914 0.135 0.000 2.555 281 V HA 0.482 4.721 4.120 0.198 0.000 0.302 281 V C -1.343 174.774 176.094 0.038 0.000 1.038 281 V CA -0.615 61.764 62.300 0.131 0.000 0.887 281 V CB 0.868 32.730 31.823 0.065 0.000 0.991 281 V HN 0.624 nan 8.190 nan 0.000 0.434 282 W N 3.849 125.139 121.300 -0.016 0.000 2.915 282 W HA 0.654 5.433 4.660 0.198 0.000 0.337 282 W C -0.165 176.344 176.519 -0.018 0.000 1.102 282 W CA -0.700 56.628 57.345 -0.029 0.000 1.224 282 W CB 1.999 31.407 29.460 -0.087 0.000 1.416 282 W HN 0.350 nan 8.180 nan 0.000 0.503 283 M N 3.661 123.360 119.600 0.165 0.000 2.144 283 M HA 0.617 5.216 4.480 0.198 0.000 0.356 283 M C -0.157 176.171 176.300 0.047 0.000 1.217 283 M CA 0.532 55.838 55.300 0.009 0.000 1.087 283 M CB 0.203 32.698 32.600 -0.176 0.000 1.609 283 M HN 0.672 nan 8.290 nan 0.000 0.467 284 G N 3.328 112.133 108.800 0.008 0.000 3.021 284 G HA2 0.687 4.766 3.960 0.198 0.000 0.290 284 G HA3 0.687 4.766 3.960 0.198 0.000 0.290 284 G C -1.599 173.330 174.900 0.048 0.000 1.291 284 G CA -0.343 44.785 45.100 0.046 0.000 0.834 284 G HN 0.583 nan 8.290 nan 0.000 0.564 285 T N 0.007 114.618 114.554 0.095 0.000 2.893 285 T HA 0.475 4.944 4.350 0.198 0.000 0.293 285 T C -1.943 172.906 174.700 0.249 0.000 1.027 285 T CA -0.171 62.015 62.100 0.142 0.000 0.988 285 T CB 1.982 70.904 68.868 0.091 0.000 1.043 285 T HN 0.488 nan 8.240 nan 0.000 0.461 286 W N 3.015 124.347 121.300 0.054 0.000 2.587 286 W HA 0.441 5.220 4.660 0.199 0.000 0.324 286 W C 0.229 176.769 176.519 0.035 0.000 1.040 286 W CA -1.591 55.791 57.345 0.062 0.000 1.222 286 W CB -0.345 29.174 29.460 0.099 0.000 1.381 286 W HN 0.953 nan 8.180 nan 0.000 0.483 287 N N 3.526 122.282 118.700 0.092 0.000 2.714 287 N HA -0.239 4.620 4.740 0.198 0.000 0.250 287 N C 1.157 176.627 175.510 -0.066 0.000 1.117 287 N CA 1.252 54.228 53.050 -0.122 0.000 0.719 287 N CB -1.014 37.202 38.487 -0.452 0.000 1.081 287 N HN 1.093 nan 8.380 nan 0.000 0.557 288 G N -1.542 107.268 108.800 0.017 0.000 2.228 288 G HA2 -0.443 3.636 3.960 0.198 0.000 0.270 288 G HA3 -0.443 3.636 3.960 0.198 0.000 0.270 288 G C 0.950 175.845 174.900 -0.007 0.000 0.976 288 G CA 2.042 47.149 45.100 0.012 0.000 0.636 288 G HN 0.772 nan 8.290 nan 0.000 0.542 289 T N -3.712 110.819 114.554 -0.040 0.000 2.999 289 T HA 0.371 4.840 4.350 0.198 0.000 0.247 289 T C 0.934 175.626 174.700 -0.014 0.000 1.012 289 T CA 1.269 63.341 62.100 -0.045 0.000 1.048 289 T CB 0.489 69.299 68.868 -0.097 0.000 1.020 289 T HN 0.424 nan 8.240 nan 0.000 0.478 290 T N 3.043 117.604 114.554 0.011 0.000 2.767 290 T HA 0.598 5.067 4.350 0.198 0.000 0.284 290 T C -0.387 174.432 174.700 0.198 0.000 0.973 290 T CA -0.673 61.490 62.100 0.105 0.000 0.996 290 T CB 1.887 70.822 68.868 0.112 0.000 0.927 290 T HN 0.241 nan 8.240 nan 0.000 0.456 291 R N 3.159 123.760 120.500 0.169 0.000 2.316 291 R HA 0.480 4.939 4.340 0.198 0.000 0.314 291 R C -0.396 176.046 176.300 0.237 0.000 1.069 291 R CA -0.234 55.940 56.100 0.124 0.000 0.959 291 R CB -0.340 29.999 30.300 0.066 0.000 0.987 291 R HN 0.564 nan 8.270 nan 0.000 0.446 292 V N 0.457 120.482 119.914 0.186 0.000 3.119 292 V HA 0.984 5.223 4.120 0.198 0.000 0.311 292 V C -0.759 175.424 176.094 0.150 0.000 1.259 292 V CA -0.942 61.503 62.300 0.242 0.000 1.067 292 V CB 1.657 33.653 31.823 0.288 0.000 1.123 292 V HN 0.821 nan 8.190 nan 0.000 0.463 293 A N 0.853 123.760 122.820 0.145 0.000 2.371 293 A HA 0.942 5.381 4.320 0.198 0.000 0.311 293 A C -1.166 176.449 177.584 0.052 0.000 1.068 293 A CA -0.552 51.579 52.037 0.157 0.000 0.744 293 A CB 1.134 20.246 19.000 0.187 0.000 1.239 293 A HN 0.860 nan 8.150 nan 0.000 0.435 294 I N 1.546 122.151 120.570 0.058 0.000 2.466 294 I HA 0.332 4.620 4.170 0.198 0.000 0.289 294 I C -0.078 176.064 176.117 0.041 0.000 1.026 294 I CA -0.085 61.198 61.300 -0.029 0.000 1.078 294 I CB 2.155 40.023 38.000 -0.220 0.000 1.249 294 I HN 0.534 nan 8.210 nan 0.000 0.429 295 K N 4.570 125.018 120.400 0.079 0.000 2.234 295 K HA 0.547 4.986 4.320 0.198 0.000 0.277 295 K C -0.128 176.671 176.600 0.331 0.000 1.038 295 K CA -0.550 55.867 56.287 0.217 0.000 0.888 295 K CB 1.344 33.972 32.500 0.213 0.000 1.091 295 K HN 0.749 nan 8.250 nan 0.000 0.467 296 T N 0.117 114.830 114.554 0.264 0.000 2.943 296 T HA 0.499 4.968 4.350 0.198 0.000 0.284 296 T C -0.530 174.146 174.700 -0.040 0.000 1.015 296 T CA -1.010 61.211 62.100 0.202 0.000 1.042 296 T CB 1.098 70.043 68.868 0.129 0.000 1.055 296 T HN 0.276 nan 8.240 nan 0.000 0.500 297 L N 1.382 122.438 121.223 -0.278 0.000 2.313 297 L HA 0.660 5.118 4.340 0.198 0.000 0.283 297 L C -0.186 176.542 176.870 -0.236 0.000 1.013 297 L CA -0.943 53.522 54.840 -0.625 0.000 0.816 297 L CB 1.459 42.885 42.059 -1.055 0.000 1.236 297 L HN 0.783 nan 8.230 nan 0.000 0.419 298 K N 7.085 127.393 120.400 -0.153 0.000 2.278 298 K HA 0.321 4.760 4.320 0.198 0.000 0.289 298 K C -1.846 174.711 176.600 -0.072 0.000 1.080 298 K CA -1.572 54.678 56.287 -0.062 0.000 0.934 298 K CB 0.781 33.267 32.500 -0.023 0.000 1.093 298 K HN 0.414 nan 8.250 nan 0.000 0.459 299 P HA -0.280 nan 4.420 nan 0.000 0.224 299 P C 0.689 177.968 177.300 -0.035 0.000 1.154 299 P CA 1.776 64.844 63.100 -0.054 0.000 0.868 299 P CB 0.294 31.970 31.700 -0.040 0.000 0.782 300 G N -2.424 106.362 108.800 -0.023 0.000 2.486 300 G HA2 -0.117 3.961 3.960 0.198 0.000 0.210 300 G HA3 -0.117 3.961 3.960 0.198 0.000 0.210 300 G C 1.311 176.214 174.900 0.005 0.000 1.168 300 G CA 1.067 46.162 45.100 -0.009 0.000 0.820 300 G HN 0.136 nan 8.290 nan 0.000 0.544 301 T N 1.512 116.075 114.554 0.015 0.000 2.522 301 T HA -0.245 4.224 4.350 0.198 0.000 0.253 301 T C 1.127 175.889 174.700 0.104 0.000 1.218 301 T CA 2.096 64.235 62.100 0.065 0.000 1.155 301 T CB -0.503 68.430 68.868 0.108 0.000 0.855 301 T HN 0.559 nan 8.240 nan 0.000 0.435 302 M N -0.263 119.387 119.600 0.084 0.000 2.575 302 M HA 0.623 5.222 4.480 0.198 0.000 0.284 302 M C -0.304 176.016 176.300 0.034 0.000 1.253 302 M CA -1.175 54.170 55.300 0.074 0.000 0.861 302 M CB 2.233 34.890 32.600 0.095 0.000 1.733 302 M HN 0.148 nan 8.290 nan 0.000 0.462 303 S N 0.355 116.075 115.700 0.034 0.000 2.573 303 S HA 0.252 4.841 4.470 0.198 0.000 0.277 303 S C -2.193 172.437 174.600 0.049 0.000 1.346 303 S CA -0.520 57.697 58.200 0.028 0.000 1.034 303 S CB 0.035 63.249 63.200 0.022 0.000 0.879 303 S HN 0.652 nan 8.310 nan 0.000 0.528 304 P HA -0.135 nan 4.420 nan 0.000 0.215 304 P C 1.545 178.902 177.300 0.095 0.000 1.157 304 P CA 1.497 64.641 63.100 0.074 0.000 0.868 304 P CB 0.016 31.739 31.700 0.039 0.000 0.788 305 E N -0.427 119.803 120.200 0.050 0.000 2.049 305 E HA -0.245 4.224 4.350 0.198 0.000 0.198 305 E C 1.963 178.577 176.600 0.022 0.000 1.007 305 E CA 1.566 57.983 56.400 0.029 0.000 0.809 305 E CB -0.701 29.008 29.700 0.015 0.000 0.749 305 E HN 0.051 nan 8.360 nan 0.000 0.450 306 A N 0.253 123.090 122.820 0.028 0.000 1.908 306 A HA -0.197 4.242 4.320 0.198 0.000 0.218 306 A C 2.066 179.651 177.584 0.001 0.000 1.181 306 A CA 1.534 53.572 52.037 0.001 0.000 0.627 306 A CB -0.919 18.081 19.000 -0.000 0.000 0.818 306 A HN 0.523 nan 8.150 nan 0.000 0.445 307 F N 0.261 120.144 119.950 -0.111 0.000 2.113 307 F HA -0.029 4.618 4.527 0.199 0.000 0.297 307 F C 1.835 177.574 175.800 -0.101 0.000 1.103 307 F CA 1.481 59.402 58.000 -0.131 0.000 1.248 307 F CB -0.242 38.711 39.000 -0.077 0.000 0.999 307 F HN 0.112 nan 8.300 nan 0.000 0.475 308 L N 0.567 121.765 121.223 -0.041 0.000 2.376 308 L HA -0.170 4.288 4.340 0.198 0.000 0.219 308 L C 2.518 179.289 176.870 -0.164 0.000 1.133 308 L CA 1.025 55.782 54.840 -0.138 0.000 0.816 308 L CB -0.783 41.270 42.059 -0.011 0.000 0.933 308 L HN 0.370 nan 8.230 nan 0.000 0.449 309 Q N 0.273 119.994 119.800 -0.131 0.000 2.226 309 Q HA -0.284 4.175 4.340 0.198 0.000 0.204 309 Q C 1.806 177.721 176.000 -0.143 0.000 0.975 309 Q CA 1.754 57.490 55.803 -0.112 0.000 0.866 309 Q CB -0.385 28.306 28.738 -0.079 0.000 0.915 309 Q HN 0.593 nan 8.270 nan 0.000 0.440 310 E N 1.170 121.246 120.200 -0.207 0.000 2.085 310 E HA -0.219 4.250 4.350 0.198 0.000 0.194 310 E C 1.918 178.404 176.600 -0.190 0.000 0.994 310 E CA 1.285 57.569 56.400 -0.193 0.000 0.801 310 E CB -0.214 29.313 29.700 -0.288 0.000 0.743 310 E HN 0.496 nan 8.360 nan 0.000 0.453 311 A N 0.348 123.015 122.820 -0.255 0.000 2.015 311 A HA -0.168 4.271 4.320 0.198 0.000 0.219 311 A C 2.084 179.483 177.584 -0.309 0.000 1.163 311 A CA 1.317 53.178 52.037 -0.292 0.000 0.646 311 A CB -0.383 18.445 19.000 -0.287 0.000 0.806 311 A HN 0.240 nan 8.150 nan 0.000 0.448 312 Q N -0.229 119.441 119.800 -0.216 0.000 2.084 312 Q HA -0.094 4.365 4.340 0.198 0.000 0.202 312 Q C 2.057 177.965 176.000 -0.152 0.000 0.978 312 Q CA 1.849 57.552 55.803 -0.168 0.000 0.844 312 Q CB -0.534 28.149 28.738 -0.091 0.000 0.898 312 Q HN 0.426 nan 8.270 nan 0.000 0.426 313 V N 0.043 119.879 119.914 -0.131 0.000 2.307 313 V HA -0.256 3.983 4.120 0.198 0.000 0.245 313 V C 2.098 178.012 176.094 -0.300 0.000 1.045 313 V CA 1.869 64.094 62.300 -0.124 0.000 1.024 313 V CB -0.569 31.224 31.823 -0.051 0.000 0.651 313 V HN 0.421 nan 8.190 nan 0.000 0.449 314 M N -0.515 118.877 119.600 -0.347 0.000 2.446 314 M HA -0.178 4.421 4.480 0.198 0.000 0.263 314 M C 2.056 178.105 176.300 -0.418 0.000 1.066 314 M CA 1.546 56.584 55.300 -0.438 0.000 1.087 314 M CB -0.518 31.857 32.600 -0.375 0.000 1.406 314 M HN 0.280 nan 8.290 nan 0.000 0.459 315 K N 0.197 120.334 120.400 -0.439 0.000 2.217 315 K HA -0.046 4.393 4.320 0.198 0.000 0.202 315 K C 1.717 178.285 176.600 -0.054 0.000 1.051 315 K CA 0.694 56.745 56.287 -0.395 0.000 0.952 315 K CB 0.125 32.372 32.500 -0.422 0.000 0.736 315 K HN 0.222 nan 8.250 nan 0.000 0.453 316 K N 0.334 120.675 120.400 -0.099 0.000 2.379 316 K HA 0.151 4.590 4.320 0.198 0.000 0.194 316 K C 0.458 177.015 176.600 -0.072 0.000 1.031 316 K CA 0.355 56.627 56.287 -0.025 0.000 1.037 316 K CB 0.440 32.955 32.500 0.025 0.000 0.824 316 K HN 0.115 nan 8.250 nan 0.000 0.516 317 L N 1.021 122.143 121.223 -0.168 0.000 2.334 317 L HA 0.499 4.958 4.340 0.198 0.000 0.276 317 L C -0.361 176.482 176.870 -0.045 0.000 1.014 317 L CA -1.103 53.692 54.840 -0.075 0.000 0.815 317 L CB 1.612 43.467 42.059 -0.340 0.000 1.268 317 L HN -0.176 nan 8.230 nan 0.000 0.428 318 R N 2.415 122.916 120.500 0.002 0.000 2.659 318 R HA 0.436 4.895 4.340 0.198 0.000 0.290 318 R C -1.734 174.303 176.300 -0.438 0.000 1.253 318 R CA -0.352 55.668 56.100 -0.133 0.000 1.010 318 R CB 0.564 30.880 30.300 0.028 0.000 1.236 318 R HN 0.732 nan 8.270 nan 0.000 0.413 319 H N 2.590 121.295 119.070 -0.608 0.000 3.046 319 H HA 0.163 4.839 4.556 0.201 0.000 0.363 319 H C -0.118 175.026 175.328 -0.306 0.000 1.203 319 H CA -0.099 55.550 56.048 -0.665 0.000 1.169 319 H CB 1.973 31.059 29.762 -1.127 0.000 1.851 319 H HN 0.791 nan 8.280 nan 0.000 0.546 320 E N 1.858 121.688 120.200 -0.616 0.000 2.265 320 E HA -0.121 4.348 4.350 0.198 0.000 0.196 320 E C 0.353 176.863 176.600 -0.149 0.000 0.996 320 E CA 0.855 57.059 56.400 -0.328 0.000 0.832 320 E CB 0.231 29.729 29.700 -0.337 0.000 0.756 320 E HN 0.190 nan 8.360 nan 0.000 0.491 321 K N 0.656 121.061 120.400 0.008 0.000 2.397 321 K HA 0.310 4.749 4.320 0.198 0.000 0.202 321 K C -0.165 176.512 176.600 0.128 0.000 1.022 321 K CA 0.058 56.429 56.287 0.140 0.000 1.141 321 K CB 0.559 33.196 32.500 0.228 0.000 0.857 321 K HN 0.210 nan 8.250 nan 0.000 0.514 322 L N 0.870 122.146 121.223 0.088 0.000 2.365 322 L HA 0.384 4.843 4.340 0.198 0.000 0.273 322 L C -0.013 176.893 176.870 0.059 0.000 1.000 322 L CA -1.295 53.613 54.840 0.113 0.000 0.819 322 L CB 2.240 44.308 42.059 0.015 0.000 1.284 322 L HN -0.332 nan 8.230 nan 0.000 0.418 323 V N 2.500 122.483 119.914 0.115 0.000 2.557 323 V HA -0.075 4.164 4.120 0.198 0.000 0.301 323 V C 0.503 176.581 176.094 -0.025 0.000 1.026 323 V CA 0.233 62.549 62.300 0.028 0.000 1.137 323 V CB 0.766 32.607 31.823 0.029 0.000 0.917 323 V HN 0.792 nan 8.190 nan 0.000 0.484 324 Q N 3.534 123.292 119.800 -0.070 0.000 2.288 324 Q HA 0.401 4.860 4.340 0.198 0.000 0.254 324 Q C -0.651 175.258 176.000 -0.150 0.000 0.932 324 Q CA -0.852 54.920 55.803 -0.052 0.000 0.902 324 Q CB 1.428 30.223 28.738 0.095 0.000 1.203 324 Q HN 0.680 nan 8.270 nan 0.000 0.415 325 L N 4.448 125.628 121.223 -0.072 0.000 2.349 325 L HA 0.124 4.583 4.340 0.198 0.000 0.275 325 L C -0.727 176.315 176.870 0.287 0.000 1.115 325 L CA 0.326 55.106 54.840 -0.100 0.000 0.820 325 L CB 0.556 42.415 42.059 -0.332 0.000 1.135 325 L HN 0.726 nan 8.230 nan 0.000 0.445 326 Y N 3.930 124.294 120.300 0.106 0.000 2.539 326 Y HA 0.690 5.361 4.550 0.200 0.000 0.284 326 Y C 0.872 176.882 175.900 0.183 0.000 1.134 326 Y CA -0.023 58.182 58.100 0.176 0.000 1.251 326 Y CB -0.186 38.237 38.460 -0.062 0.000 1.260 326 Y HN 0.729 nan 8.280 nan 0.000 0.528 327 A N -0.591 122.326 122.820 0.161 0.000 2.515 327 A HA 0.643 5.082 4.320 0.198 0.000 0.292 327 A C -1.658 175.948 177.584 0.036 0.000 1.065 327 A CA -0.058 52.064 52.037 0.140 0.000 0.641 327 A CB 0.671 19.572 19.000 -0.166 0.000 1.306 327 A HN 0.198 nan 8.150 nan 0.000 0.441 328 V N -2.430 117.534 119.914 0.083 0.000 3.078 328 V HA 0.915 5.154 4.120 0.198 0.000 0.311 328 V C -1.209 174.929 176.094 0.074 0.000 1.138 328 V CA -0.789 61.549 62.300 0.063 0.000 1.007 328 V CB 1.649 33.498 31.823 0.044 0.000 1.045 328 V HN 1.221 nan 8.190 nan 0.000 0.432 329 V N 3.229 123.188 119.914 0.076 0.000 2.380 329 V HA 0.424 4.663 4.120 0.198 0.000 0.286 329 V C 0.792 176.885 176.094 -0.001 0.000 1.015 329 V CA 0.466 62.773 62.300 0.011 0.000 0.834 329 V CB 1.443 33.218 31.823 -0.079 0.000 1.009 329 V HN 1.151 nan 8.190 nan 0.000 0.428 330 S N 2.108 117.814 115.700 0.009 0.000 2.618 330 S HA 0.297 4.886 4.470 0.198 0.000 0.242 330 S C 0.091 174.684 174.600 -0.012 0.000 0.972 330 S CA -0.352 57.858 58.200 0.016 0.000 1.004 330 S CB -0.089 63.131 63.200 0.034 0.000 0.778 330 S HN 0.793 nan 8.310 nan 0.000 0.459 331 E N 1.330 121.496 120.200 -0.056 0.000 2.234 331 E HA 0.264 4.733 4.350 0.198 0.000 0.266 331 E C -1.093 175.438 176.600 -0.114 0.000 0.877 331 E CA -0.638 55.722 56.400 -0.066 0.000 0.758 331 E CB 1.263 30.924 29.700 -0.064 0.000 1.170 331 E HN 0.391 nan 8.360 nan 0.000 0.415 332 E N 3.734 123.880 120.200 -0.091 0.000 2.452 332 E HA 0.066 4.535 4.350 0.198 0.000 0.261 332 E C -2.156 174.358 176.600 -0.144 0.000 0.987 332 E CA -1.040 55.295 56.400 -0.109 0.000 0.926 332 E CB 0.141 29.797 29.700 -0.073 0.000 0.934 332 E HN 0.279 nan 8.360 nan 0.000 0.452 333 P HA 0.092 nan 4.420 nan 0.000 0.276 333 P C -0.555 176.586 177.300 -0.264 0.000 1.243 333 P CA -0.063 62.938 63.100 -0.165 0.000 0.768 333 P CB 0.452 32.105 31.700 -0.077 0.000 0.856 334 I N 3.658 124.162 120.570 -0.109 0.000 2.692 334 I HA 0.045 4.334 4.170 0.198 0.000 0.284 334 I C 0.050 176.343 176.117 0.294 0.000 1.159 334 I CA 0.309 61.615 61.300 0.010 0.000 1.423 334 I CB 0.088 38.154 38.000 0.110 0.000 1.380 334 I HN 0.277 nan 8.210 nan 0.000 0.580 335 Y N 5.625 126.001 120.300 0.127 0.000 2.499 335 Y HA 0.598 5.267 4.550 0.198 0.000 0.347 335 Y C -0.047 175.918 175.900 0.109 0.000 0.987 335 Y CA -1.580 56.598 58.100 0.129 0.000 1.044 335 Y CB 1.631 40.110 38.460 0.032 0.000 1.245 335 Y HN 0.276 nan 8.280 nan 0.000 0.461 336 I N 3.227 123.934 120.570 0.229 0.000 2.448 336 I HA 0.313 4.602 4.170 0.198 0.000 0.281 336 I C -1.019 175.086 176.117 -0.021 0.000 1.027 336 I CA -0.840 60.479 61.300 0.032 0.000 1.111 336 I CB 1.501 39.438 38.000 -0.105 0.000 1.236 336 I HN 0.161 nan 8.210 nan 0.000 0.452 337 V N 5.394 125.268 119.914 -0.066 0.000 2.406 337 V HA 0.444 4.682 4.120 0.198 0.000 0.272 337 V C 0.560 176.552 176.094 -0.170 0.000 1.043 337 V CA -0.184 62.040 62.300 -0.126 0.000 0.915 337 V CB 1.067 32.735 31.823 -0.258 0.000 0.988 337 V HN 0.867 nan 8.190 nan 0.000 0.466 338 T N 1.037 115.453 114.554 -0.230 0.000 2.864 338 T HA 0.608 5.077 4.350 0.198 0.000 0.289 338 T C -0.324 173.973 174.700 -0.672 0.000 1.082 338 T CA -0.921 60.912 62.100 -0.445 0.000 1.009 338 T CB 1.825 70.544 68.868 -0.248 0.000 1.234 338 T HN 0.798 nan 8.240 nan 0.000 0.526 339 E N 0.353 120.014 120.200 -0.898 0.000 2.415 339 E HA 0.156 4.625 4.350 0.198 0.000 0.262 339 E C -1.186 175.355 176.600 -0.099 0.000 1.038 339 E CA -0.809 55.272 56.400 -0.530 0.000 0.921 339 E CB 0.252 29.805 29.700 -0.246 0.000 0.950 339 E HN 0.619 nan 8.360 nan 0.000 0.438 340 Y N 3.314 123.591 120.300 -0.039 0.000 2.327 340 Y HA 0.229 4.900 4.550 0.202 0.000 0.336 340 Y C -0.683 175.216 175.900 -0.001 0.000 1.035 340 Y CA -1.050 57.049 58.100 -0.002 0.000 1.165 340 Y CB 0.980 39.472 38.460 0.053 0.000 1.181 340 Y HN 0.465 nan 8.280 nan 0.000 0.494 341 M N 6.192 125.402 119.600 -0.650 0.000 2.047 341 M HA 0.149 4.747 4.480 0.198 0.000 0.342 341 M C 1.104 176.910 176.300 -0.823 0.000 1.058 341 M CA -0.274 54.704 55.300 -0.536 0.000 0.991 341 M CB 0.986 33.409 32.600 -0.295 0.000 1.474 341 M HN 0.854 nan 8.290 nan 0.000 0.419 342 S N 2.063 117.366 115.700 -0.661 0.000 2.465 342 S HA -0.085 4.504 4.470 0.198 0.000 0.241 342 S C 1.067 175.566 174.600 -0.169 0.000 1.000 342 S CA 0.935 58.899 58.200 -0.394 0.000 0.964 342 S CB -0.016 63.147 63.200 -0.062 0.000 0.763 342 S HN 0.583 nan 8.310 nan 0.000 0.512 343 K N 1.220 121.515 120.400 -0.173 0.000 2.358 343 K HA 0.361 4.799 4.320 0.198 0.000 0.200 343 K C 1.372 177.956 176.600 -0.027 0.000 1.030 343 K CA 0.483 56.736 56.287 -0.058 0.000 1.097 343 K CB 0.048 32.462 32.500 -0.143 0.000 0.862 343 K HN 0.491 nan 8.250 nan 0.000 0.534 344 G N 1.748 110.484 108.800 -0.106 0.000 2.601 344 G HA2 -0.305 3.774 3.960 0.198 0.000 0.252 344 G HA3 -0.305 3.774 3.960 0.198 0.000 0.252 344 G C -0.182 174.688 174.900 -0.049 0.000 1.294 344 G CA 0.003 45.065 45.100 -0.062 0.000 0.912 344 G HN 0.255 nan 8.290 nan 0.000 0.574 345 S N -0.670 115.025 115.700 -0.008 0.000 2.549 345 S HA 0.253 4.842 4.470 0.198 0.000 0.286 345 S C 1.667 176.295 174.600 0.047 0.000 1.314 345 S CA 0.499 58.699 58.200 0.000 0.000 1.062 345 S CB 0.895 64.097 63.200 0.004 0.000 0.865 345 S HN 1.791 nan 8.310 nan 0.000 0.498 346 L N 6.341 127.574 121.223 0.016 0.000 2.046 346 L HA -0.006 4.453 4.340 0.198 0.000 0.208 346 L C 2.110 179.057 176.870 0.129 0.000 1.077 346 L CA 1.664 56.540 54.840 0.060 0.000 0.747 346 L CB -0.727 41.340 42.059 0.012 0.000 0.896 346 L HN 0.871 nan 8.230 nan 0.000 0.432 347 L N -0.665 120.603 121.223 0.076 0.000 1.989 347 L HA -0.269 4.190 4.340 0.198 0.000 0.211 347 L C 2.149 179.067 176.870 0.081 0.000 1.071 347 L CA 2.224 57.109 54.840 0.074 0.000 0.749 347 L CB -0.684 41.398 42.059 0.038 0.000 0.890 347 L HN 0.366 nan 8.230 nan 0.000 0.431 348 D N -0.694 119.752 120.400 0.077 0.000 2.144 348 D HA -0.229 4.529 4.640 0.198 0.000 0.199 348 D C 1.897 178.243 176.300 0.076 0.000 0.984 348 D CA 1.129 55.167 54.000 0.063 0.000 0.834 348 D CB -0.270 40.564 40.800 0.056 0.000 0.955 348 D HN 0.289 nan 8.370 nan 0.000 0.465 349 F N 1.007 120.952 119.950 -0.008 0.000 2.113 349 F HA -0.055 4.588 4.527 0.195 0.000 0.297 349 F C 2.191 177.990 175.800 -0.001 0.000 1.103 349 F CA 0.948 58.946 58.000 -0.004 0.000 1.248 349 F CB -0.170 38.826 39.000 -0.006 0.000 0.999 349 F HN -0.127 nan 8.300 nan 0.000 0.475 350 L N -0.149 121.165 121.223 0.152 0.000 2.141 350 L HA -0.204 4.255 4.340 0.198 0.000 0.209 350 L C 2.299 179.154 176.870 -0.026 0.000 1.094 350 L CA 1.272 56.151 54.840 0.065 0.000 0.763 350 L CB -0.539 41.579 42.059 0.098 0.000 0.908 350 L HN 0.075 nan 8.230 nan 0.000 0.437 351 K N 0.020 120.408 120.400 -0.020 0.000 2.076 351 K HA 0.036 4.475 4.320 0.198 0.000 0.204 351 K C 1.324 177.872 176.600 -0.087 0.000 1.051 351 K CA 0.588 56.853 56.287 -0.038 0.000 0.949 351 K CB -0.318 32.177 32.500 -0.009 0.000 0.726 351 K HN 0.293 nan 8.250 nan 0.000 0.443 352 G N 2.014 110.740 108.800 -0.124 0.000 2.744 352 G HA2 -0.157 3.922 3.960 0.198 0.000 0.257 352 G HA3 -0.157 3.922 3.960 0.198 0.000 0.257 352 G C 0.651 175.438 174.900 -0.187 0.000 1.244 352 G CA -0.033 44.976 45.100 -0.152 0.000 0.916 352 G HN 0.379 nan 8.290 nan 0.000 0.564 353 E N -1.240 118.871 120.200 -0.148 0.000 2.204 353 E HA -0.161 4.308 4.350 0.198 0.000 0.194 353 E C 2.246 178.757 176.600 -0.147 0.000 0.989 353 E CA 1.610 57.932 56.400 -0.130 0.000 0.824 353 E CB -0.647 29.021 29.700 -0.053 0.000 0.756 353 E HN 0.504 nan 8.360 nan 0.000 0.477 354 T N 0.234 114.657 114.554 -0.220 0.000 2.555 354 T HA -0.171 4.298 4.350 0.198 0.000 0.264 354 T C 2.156 176.637 174.700 -0.364 0.000 1.083 354 T CA 1.247 63.155 62.100 -0.320 0.000 1.179 354 T CB -1.264 67.186 68.868 -0.697 0.000 0.863 354 T HN 0.337 nan 8.240 nan 0.000 0.412 355 G N 2.160 110.622 108.800 -0.564 0.000 2.708 355 G HA2 -0.060 4.019 3.960 0.198 0.000 0.210 355 G HA3 -0.060 4.019 3.960 0.198 0.000 0.210 355 G C 1.361 176.137 174.900 -0.207 0.000 1.141 355 G CA 0.580 45.470 45.100 -0.349 0.000 0.788 355 G HN 0.820 nan 8.290 nan 0.000 0.531 356 K N -0.676 119.542 120.400 -0.303 0.000 2.439 356 K HA 0.008 4.447 4.320 0.198 0.000 0.197 356 K C 1.071 177.370 176.600 -0.502 0.000 1.041 356 K CA 0.638 56.675 56.287 -0.417 0.000 0.970 356 K CB -0.223 31.950 32.500 -0.546 0.000 0.773 356 K HN 0.442 nan 8.250 nan 0.000 0.479 357 Y N 1.278 121.555 120.300 -0.038 0.000 2.442 357 Y HA 0.273 4.942 4.550 0.199 0.000 0.250 357 Y C 0.458 176.368 175.900 0.016 0.000 1.113 357 Y CA -0.943 57.151 58.100 -0.010 0.000 1.273 357 Y CB 0.430 38.883 38.460 -0.012 0.000 1.138 357 Y HN -0.153 nan 8.280 nan 0.000 0.522 358 L N 2.059 123.359 121.223 0.129 0.000 2.540 358 L HA 0.054 4.512 4.340 0.198 0.000 0.276 358 L C 0.237 177.169 176.870 0.104 0.000 1.212 358 L CA 0.660 55.575 54.840 0.126 0.000 0.893 358 L CB 0.305 42.442 42.059 0.130 0.000 1.138 358 L HN 0.176 nan 8.230 nan 0.000 0.491 359 R N 1.500 122.063 120.500 0.105 0.000 2.875 359 R HA 0.283 4.742 4.340 0.198 0.000 0.251 359 R C 0.777 177.141 176.300 0.107 0.000 1.123 359 R CA -1.060 55.105 56.100 0.109 0.000 1.064 359 R CB 0.855 31.222 30.300 0.112 0.000 1.205 359 R HN 0.375 nan 8.270 nan 0.000 0.503 360 L N 2.232 123.540 121.223 0.143 0.000 2.034 360 L HA -0.160 4.299 4.340 0.198 0.000 0.217 360 L C -1.054 175.888 176.870 0.122 0.000 1.077 360 L CA 2.244 57.165 54.840 0.135 0.000 0.769 360 L CB -0.848 41.309 42.059 0.163 0.000 0.890 360 L HN 0.557 nan 8.230 nan 0.000 0.435 361 P HA -0.183 nan 4.420 nan 0.000 0.215 361 P C 1.444 178.777 177.300 0.054 0.000 1.153 361 P CA 1.405 64.428 63.100 -0.128 0.000 0.853 361 P CB 0.034 31.526 31.700 -0.346 0.000 0.788 362 Q N -1.036 118.794 119.800 0.050 0.000 2.119 362 Q HA -0.059 4.399 4.340 0.198 0.000 0.201 362 Q C 2.152 178.201 176.000 0.081 0.000 0.972 362 Q CA 1.164 57.008 55.803 0.069 0.000 0.847 362 Q CB -0.976 27.812 28.738 0.083 0.000 0.903 362 Q HN 0.227 nan 8.270 nan 0.000 0.433 363 L N -0.698 120.575 121.223 0.084 0.000 1.994 363 L HA -0.182 4.276 4.340 0.198 0.000 0.208 363 L C 2.160 179.058 176.870 0.046 0.000 1.071 363 L CA 0.884 55.763 54.840 0.065 0.000 0.745 363 L CB -0.636 41.455 42.059 0.054 0.000 0.892 363 L HN 0.100 nan 8.230 nan 0.000 0.431 364 V N 0.158 120.109 119.914 0.061 0.000 2.407 364 V HA -0.327 3.911 4.120 0.198 0.000 0.248 364 V C 2.141 178.275 176.094 0.068 0.000 1.055 364 V CA 2.195 64.502 62.300 0.012 0.000 1.049 364 V CB -0.531 31.290 31.823 -0.003 0.000 0.662 364 V HN 0.532 nan 8.190 nan 0.000 0.455 365 D N -0.652 119.813 120.400 0.107 0.000 2.144 365 D HA -0.171 4.588 4.640 0.198 0.000 0.200 365 D C 2.174 178.516 176.300 0.070 0.000 0.978 365 D CA 1.309 55.364 54.000 0.092 0.000 0.833 365 D CB -0.084 40.767 40.800 0.084 0.000 0.961 365 D HN 0.373 nan 8.370 nan 0.000 0.470 366 M N 0.030 119.665 119.600 0.058 0.000 2.132 366 M HA -0.049 4.550 4.480 0.198 0.000 0.263 366 M C 2.376 178.723 176.300 0.077 0.000 1.065 366 M CA 1.316 56.643 55.300 0.045 0.000 1.122 366 M CB -0.208 32.408 32.600 0.028 0.000 1.365 366 M HN 0.121 nan 8.290 nan 0.000 0.411 367 A N 0.692 123.563 122.820 0.086 0.000 1.883 367 A HA -0.111 4.327 4.320 0.198 0.000 0.217 367 A C 2.395 180.144 177.584 0.274 0.000 1.186 367 A CA 2.061 54.200 52.037 0.171 0.000 0.624 367 A CB -1.035 18.023 19.000 0.097 0.000 0.822 367 A HN 0.498 nan 8.150 nan 0.000 0.444 368 A N -0.763 122.157 122.820 0.166 0.000 1.940 368 A HA -0.240 4.199 4.320 0.198 0.000 0.219 368 A C 2.122 179.770 177.584 0.106 0.000 1.176 368 A CA 1.769 53.884 52.037 0.130 0.000 0.631 368 A CB -0.552 18.500 19.000 0.087 0.000 0.814 368 A HN 0.700 nan 8.150 nan 0.000 0.446 369 Q N -0.709 119.149 119.800 0.096 0.000 2.083 369 Q HA -0.036 4.423 4.340 0.198 0.000 0.198 369 Q C 2.036 178.083 176.000 0.079 0.000 0.969 369 Q CA 1.371 57.219 55.803 0.076 0.000 0.838 369 Q CB -0.274 28.494 28.738 0.049 0.000 0.900 369 Q HN 0.743 nan 8.270 nan 0.000 0.436 370 I N 0.862 121.500 120.570 0.114 0.000 2.226 370 I HA -0.259 4.030 4.170 0.198 0.000 0.245 370 I C 2.436 178.568 176.117 0.024 0.000 1.100 370 I CA 0.971 62.342 61.300 0.119 0.000 1.374 370 I CB -0.392 37.757 38.000 0.247 0.000 1.057 370 I HN 0.142 nan 8.210 nan 0.000 0.413 371 A N -0.227 122.612 122.820 0.031 0.000 1.933 371 A HA -0.242 4.197 4.320 0.198 0.000 0.218 371 A C 2.490 179.987 177.584 -0.144 0.000 1.175 371 A CA 2.216 54.106 52.037 -0.245 0.000 0.628 371 A CB -0.736 18.156 19.000 -0.180 0.000 0.814 371 A HN 0.422 nan 8.150 nan 0.000 0.444 372 S N -0.598 115.086 115.700 -0.026 0.000 2.368 372 S HA 0.007 4.596 4.470 0.198 0.000 0.224 372 S C 2.074 176.632 174.600 -0.070 0.000 1.029 372 S CA 1.665 59.880 58.200 0.024 0.000 0.988 372 S CB -0.709 62.569 63.200 0.129 0.000 0.838 372 S HN 0.660 nan 8.310 nan 0.000 0.462 373 G N 1.647 110.414 108.800 -0.054 0.000 2.440 373 G HA2 -0.166 3.913 3.960 0.198 0.000 0.218 373 G HA3 -0.166 3.913 3.960 0.198 0.000 0.218 373 G C 1.472 176.248 174.900 -0.207 0.000 1.154 373 G CA 1.081 46.107 45.100 -0.124 0.000 0.767 373 G HN 0.432 nan 8.290 nan 0.000 0.552 374 M N 1.163 120.564 119.600 -0.332 0.000 2.229 374 M HA 0.129 4.728 4.480 0.198 0.000 0.264 374 M C 2.948 179.020 176.300 -0.381 0.000 1.063 374 M CA 0.907 55.852 55.300 -0.592 0.000 1.114 374 M CB -1.184 30.488 32.600 -1.547 0.000 1.387 374 M HN 0.318 nan 8.290 nan 0.000 0.420 375 A N -0.999 121.703 122.820 -0.198 0.000 1.972 375 A HA -0.215 4.224 4.320 0.198 0.000 0.219 375 A C 2.137 179.709 177.584 -0.019 0.000 1.169 375 A CA 1.306 53.350 52.037 0.013 0.000 0.635 375 A CB -1.008 18.017 19.000 0.042 0.000 0.810 375 A HN 0.523 nan 8.150 nan 0.000 0.446 376 Y N 0.330 120.468 120.300 -0.271 0.000 2.163 376 Y HA -0.136 4.529 4.550 0.192 0.000 0.288 376 Y C 2.287 178.108 175.900 -0.132 0.000 1.136 376 Y CA 1.856 59.786 58.100 -0.283 0.000 1.147 376 Y CB -0.407 37.643 38.460 -0.684 0.000 0.987 376 Y HN 0.042 nan 8.280 nan 0.000 0.509 377 V N 1.097 120.978 119.914 -0.055 0.000 2.282 377 V HA -0.363 3.876 4.120 0.198 0.000 0.249 377 V C 2.400 178.503 176.094 0.015 0.000 1.057 377 V CA 2.403 64.692 62.300 -0.017 0.000 1.032 377 V CB -0.786 31.091 31.823 0.090 0.000 0.645 377 V HN 0.562 nan 8.190 nan 0.000 0.447 378 E N 0.754 120.986 120.200 0.054 0.000 2.038 378 E HA -0.292 4.176 4.350 0.198 0.000 0.195 378 E C 2.378 179.002 176.600 0.040 0.000 1.000 378 E CA 1.906 58.379 56.400 0.122 0.000 0.803 378 E CB -0.189 29.638 29.700 0.212 0.000 0.750 378 E HN 0.728 nan 8.360 nan 0.000 0.448 379 R N -0.424 120.057 120.500 -0.031 0.000 2.235 379 R HA -0.010 4.449 4.340 0.198 0.000 0.213 379 R C 1.626 177.865 176.300 -0.103 0.000 1.059 379 R CA 0.829 56.896 56.100 -0.055 0.000 0.997 379 R CB -0.055 30.215 30.300 -0.049 0.000 0.884 379 R HN 0.217 nan 8.270 nan 0.000 0.462 380 M N 1.193 120.689 119.600 -0.173 0.000 2.561 380 M HA 0.092 4.691 4.480 0.198 0.000 0.238 380 M C -0.104 176.264 176.300 0.113 0.000 1.131 380 M CA 0.209 55.440 55.300 -0.116 0.000 1.046 380 M CB -0.692 31.717 32.600 -0.317 0.000 1.532 380 M HN 0.249 nan 8.290 nan 0.000 0.497 381 N N 0.575 119.318 118.700 0.071 0.000 2.758 381 N HA -0.228 4.630 4.740 0.198 0.000 0.248 381 N C -1.313 174.200 175.510 0.006 0.000 1.076 381 N CA 0.707 53.781 53.050 0.040 0.000 0.696 381 N CB -1.193 37.281 38.487 -0.021 0.000 0.979 381 N HN 0.335 nan 8.380 nan 0.000 0.550 382 Y N -1.139 119.163 120.300 0.003 0.000 2.587 382 Y HA 0.660 5.326 4.550 0.194 0.000 0.337 382 Y C 0.264 176.220 175.900 0.094 0.000 1.065 382 Y CA -0.762 57.361 58.100 0.038 0.000 1.126 382 Y CB 1.801 40.281 38.460 0.033 0.000 1.279 382 Y HN -0.108 nan 8.280 nan 0.000 0.489 383 V N 2.422 122.510 119.914 0.290 0.000 2.638 383 V HA 0.251 4.490 4.120 0.198 0.000 0.306 383 V C 0.057 176.317 176.094 0.275 0.000 1.052 383 V CA -0.260 62.199 62.300 0.265 0.000 0.885 383 V CB 1.426 33.373 31.823 0.208 0.000 0.999 383 V HN 1.028 nan 8.190 nan 0.000 0.424 384 H N 5.676 124.868 119.070 0.203 0.000 2.343 384 H HA 0.055 4.739 4.556 0.214 0.000 0.303 384 H C 1.571 176.948 175.328 0.081 0.000 1.068 384 H CA 2.072 58.205 56.048 0.141 0.000 1.359 384 H CB 0.430 30.237 29.762 0.076 0.000 1.402 384 H HN 0.854 nan 8.280 nan 0.000 0.515 385 R N -1.083 119.575 120.500 0.263 0.000 3.746 385 R HA -0.169 4.290 4.340 0.198 0.000 0.465 385 R C -0.084 176.393 176.300 0.295 0.000 0.725 385 R CA 1.424 57.630 56.100 0.176 0.000 1.545 385 R CB -1.432 28.759 30.300 -0.183 0.000 2.197 385 R HN 0.270 nan 8.270 nan 0.000 0.438 386 D N 0.455 121.083 120.400 0.380 0.000 2.804 386 D HA 0.191 4.950 4.640 0.198 0.000 0.308 386 D C -1.051 175.417 176.300 0.280 0.000 1.371 386 D CA -0.400 53.780 54.000 0.300 0.000 0.823 386 D CB 0.371 41.248 40.800 0.129 0.000 1.126 386 D HN 0.021 nan 8.370 nan 0.000 0.467 387 L N 2.326 123.704 121.223 0.258 0.000 2.313 387 L HA 0.460 4.919 4.340 0.198 0.000 0.282 387 L C -0.086 176.859 176.870 0.124 0.000 1.092 387 L CA 0.387 55.251 54.840 0.040 0.000 0.831 387 L CB 0.021 42.126 42.059 0.078 0.000 1.159 387 L HN 0.211 nan 8.230 nan 0.000 0.442 388 R N 3.321 123.818 120.500 -0.006 0.000 2.765 388 R HA 0.609 5.068 4.340 0.198 0.000 0.277 388 R C 0.087 176.362 176.300 -0.042 0.000 1.028 388 R CA -0.321 55.772 56.100 -0.012 0.000 0.860 388 R CB 0.199 30.146 30.300 -0.588 0.000 1.270 388 R HN 0.345 nan 8.270 nan 0.000 0.484 389 A N 1.010 123.853 122.820 0.040 0.000 1.917 389 A HA -0.152 4.287 4.320 0.198 0.000 0.219 389 A C 2.180 179.745 177.584 -0.033 0.000 1.182 389 A CA 2.408 54.460 52.037 0.025 0.000 0.633 389 A CB -1.138 17.917 19.000 0.091 0.000 0.819 389 A HN 0.884 nan 8.150 nan 0.000 0.448 390 A N -0.408 122.358 122.820 -0.091 0.000 2.070 390 A HA -0.159 4.280 4.320 0.198 0.000 0.220 390 A C 1.555 179.083 177.584 -0.092 0.000 1.159 390 A CA 1.527 53.507 52.037 -0.096 0.000 0.656 390 A CB -0.673 18.234 19.000 -0.154 0.000 0.800 390 A HN 0.740 nan 8.150 nan 0.000 0.453 391 N N -0.735 117.899 118.700 -0.110 0.000 2.251 391 N HA 0.222 5.081 4.740 0.198 0.000 0.217 391 N C -0.894 174.546 175.510 -0.117 0.000 1.124 391 N CA -0.319 52.666 53.050 -0.108 0.000 0.843 391 N CB 0.600 39.023 38.487 -0.107 0.000 1.024 391 N HN 0.225 nan 8.380 nan 0.000 0.501 392 I N 1.692 122.209 120.570 -0.087 0.000 2.441 392 I HA 0.342 4.631 4.170 0.198 0.000 0.295 392 I C -0.148 175.925 176.117 -0.073 0.000 0.994 392 I CA -0.629 60.624 61.300 -0.078 0.000 1.144 392 I CB 1.625 39.593 38.000 -0.052 0.000 1.314 392 I HN -0.062 nan 8.210 nan 0.000 0.445 393 L N 5.812 126.985 121.223 -0.083 0.000 2.317 393 L HA 0.585 5.044 4.340 0.198 0.000 0.281 393 L C -0.349 176.436 176.870 -0.141 0.000 1.024 393 L CA -0.896 53.881 54.840 -0.105 0.000 0.810 393 L CB 2.132 44.127 42.059 -0.106 0.000 1.240 393 L HN 0.216 nan 8.230 nan 0.000 0.427 394 V N 1.706 121.502 119.914 -0.197 0.000 2.532 394 V HA 0.772 5.011 4.120 0.198 0.000 0.295 394 V C 0.526 176.462 176.094 -0.263 0.000 1.041 394 V CA -0.326 61.799 62.300 -0.292 0.000 0.926 394 V CB 1.505 32.996 31.823 -0.553 0.000 0.992 394 V HN 0.922 nan 8.190 nan 0.000 0.457 395 G N 1.639 110.301 108.800 -0.231 0.000 3.211 395 G HA2 0.545 4.624 3.960 0.198 0.000 0.262 395 G HA3 0.545 4.624 3.960 0.198 0.000 0.262 395 G C -0.784 174.034 174.900 -0.138 0.000 1.352 395 G CA -0.576 44.418 45.100 -0.177 0.000 1.004 395 G HN 0.485 nan 8.290 nan 0.000 0.559 396 E N 0.614 120.768 120.200 -0.077 0.000 2.452 396 E HA -0.021 4.448 4.350 0.198 0.000 0.261 396 E C 0.711 177.288 176.600 -0.039 0.000 0.987 396 E CA 0.488 56.867 56.400 -0.035 0.000 0.926 396 E CB 0.548 30.247 29.700 -0.000 0.000 0.934 396 E HN 0.719 nan 8.360 nan 0.000 0.452 397 N N 2.344 121.031 118.700 -0.022 0.000 2.829 397 N HA -0.243 4.616 4.740 0.198 0.000 0.250 397 N C -0.399 175.089 175.510 -0.037 0.000 1.090 397 N CA 0.449 53.490 53.050 -0.015 0.000 0.781 397 N CB -0.765 37.716 38.487 -0.009 0.000 1.124 397 N HN 0.569 nan 8.380 nan 0.000 0.559 398 L N -1.985 119.187 121.223 -0.085 0.000 3.865 398 L HA -0.232 4.227 4.340 0.198 0.000 0.408 398 L C -0.194 176.604 176.870 -0.121 0.000 1.209 398 L CA 0.311 55.066 54.840 -0.142 0.000 0.940 398 L CB -1.937 40.087 42.059 -0.059 0.000 1.971 398 L HN 0.065 nan 8.230 nan 0.000 0.899 399 V N 0.169 120.016 119.914 -0.111 0.000 2.521 399 V HA 0.059 4.298 4.120 0.198 0.000 0.286 399 V C 0.833 176.863 176.094 -0.106 0.000 1.034 399 V CA 0.085 62.336 62.300 -0.082 0.000 1.045 399 V CB 1.222 33.006 31.823 -0.065 0.000 0.974 399 V HN 0.400 nan 8.190 nan 0.000 0.480 400 C N 5.961 125.218 119.300 -0.072 0.000 2.322 400 C HA 0.677 5.256 4.460 0.198 0.000 0.324 400 C C 0.232 175.201 174.990 -0.034 0.000 1.284 400 C CA -1.076 57.900 59.018 -0.069 0.000 1.606 400 C CB 0.785 28.496 27.740 -0.047 0.000 2.251 400 C HN 0.830 nan 8.230 nan 0.000 0.502 401 K N 1.648 122.023 120.400 -0.042 0.000 2.316 401 K HA 0.671 5.110 4.320 0.198 0.000 0.251 401 K C -0.849 175.744 176.600 -0.012 0.000 0.934 401 K CA -0.373 55.908 56.287 -0.011 0.000 0.802 401 K CB 1.493 33.981 32.500 -0.019 0.000 1.171 401 K HN 0.462 nan 8.250 nan 0.000 0.426 402 V N 2.645 122.573 119.914 0.023 0.000 2.583 402 V HA 0.645 4.884 4.120 0.198 0.000 0.287 402 V C 0.189 176.283 176.094 0.001 0.000 1.051 402 V CA -0.258 62.019 62.300 -0.038 0.000 1.010 402 V CB 0.950 32.755 31.823 -0.031 0.000 0.988 402 V HN 0.911 nan 8.190 nan 0.000 0.478 403 A N 2.736 125.457 122.820 -0.165 0.000 2.486 403 A HA 0.710 5.149 4.320 0.198 0.000 0.277 403 A C -0.369 177.010 177.584 -0.342 0.000 1.282 403 A CA -0.539 51.408 52.037 -0.151 0.000 0.784 403 A CB 0.865 19.823 19.000 -0.070 0.000 1.350 403 A HN 0.859 nan 8.150 nan 0.000 0.454 404 D N -0.942 119.325 120.400 -0.223 0.000 3.133 404 D HA -0.141 4.618 4.640 0.198 0.000 0.239 404 D C -0.546 175.486 176.300 -0.446 0.000 1.136 404 D CA 0.791 54.655 54.000 -0.226 0.000 0.898 404 D CB -0.980 39.742 40.800 -0.131 0.000 0.959 404 D HN 0.453 nan 8.370 nan 0.000 0.415 405 F N 0.078 119.936 119.950 -0.152 0.000 2.773 405 F HA 0.177 4.827 4.527 0.204 0.000 0.304 405 F C 2.499 178.142 175.800 -0.262 0.000 1.129 405 F CA 0.282 58.125 58.000 -0.261 0.000 1.378 405 F CB 0.387 39.279 39.000 -0.179 0.000 1.095 405 F HN 0.339 nan 8.300 nan 0.000 0.565 406 G N 0.506 109.206 108.800 -0.166 0.000 2.469 406 G HA2 -0.233 3.846 3.960 0.198 0.000 0.220 406 G HA3 -0.233 3.846 3.960 0.198 0.000 0.220 406 G C 1.548 176.357 174.900 -0.152 0.000 1.136 406 G CA 0.822 45.816 45.100 -0.177 0.000 0.759 406 G HN 0.401 nan 8.290 nan 0.000 0.562 407 L N 0.495 121.610 121.223 -0.181 0.000 2.567 407 L HA 0.360 4.819 4.340 0.198 0.000 0.225 407 L C 1.743 178.541 176.870 -0.119 0.000 1.119 407 L CA -0.309 54.450 54.840 -0.135 0.000 0.871 407 L CB -0.073 41.925 42.059 -0.101 0.000 1.036 407 L HN 0.216 nan 8.230 nan 0.000 0.459 408 A N 1.872 124.618 122.820 -0.122 0.000 2.445 408 A HA 0.463 4.902 4.320 0.198 0.000 0.242 408 A C 0.292 177.953 177.584 0.128 0.000 1.075 408 A CA 0.126 52.175 52.037 0.021 0.000 0.777 408 A CB 0.162 19.251 19.000 0.148 0.000 1.013 408 A HN 0.520 nan 8.150 nan 0.000 0.493 409 R N 0.894 121.505 120.500 0.185 0.000 2.690 409 R HA 0.579 5.038 4.340 0.198 0.000 0.269 409 R C -1.721 174.482 176.300 -0.161 0.000 1.037 409 R CA -1.038 55.105 56.100 0.071 0.000 0.877 409 R CB 0.496 30.787 30.300 -0.015 0.000 1.255 409 R HN 0.462 nan 8.270 nan 0.000 0.467 410 L N 2.311 123.226 121.223 -0.514 0.000 2.410 410 L HA 0.293 4.752 4.340 0.198 0.000 0.273 410 L C -0.128 176.569 176.870 -0.289 0.000 1.144 410 L CA -0.195 54.210 54.840 -0.725 0.000 0.863 410 L CB 0.505 42.193 42.059 -0.618 0.000 1.140 410 L HN 0.588 nan 8.230 nan 0.000 0.463 411 I N 5.388 125.837 120.570 -0.201 0.000 2.453 411 I HA 0.004 4.293 4.170 0.198 0.000 0.300 411 I C 0.871 176.940 176.117 -0.081 0.000 1.159 411 I CA -0.203 61.051 61.300 -0.077 0.000 1.379 411 I CB -0.448 37.539 38.000 -0.021 0.000 1.460 411 I HN 0.680 nan 8.210 nan 0.000 0.601 425 P HA 0.160 nan 4.420 nan 0.000 0.264 425 P C 0.848 178.326 177.300 0.296 0.000 1.229 425 P CA -0.118 63.166 63.100 0.307 0.000 0.780 425 P CB 0.574 32.521 31.700 0.412 0.000 0.808 426 I N 3.587 124.253 120.570 0.160 0.000 2.423 426 I HA -0.261 4.028 4.170 0.198 0.000 0.254 426 I C 1.710 177.845 176.117 0.029 0.000 1.151 426 I CA 1.678 63.002 61.300 0.039 0.000 1.421 426 I CB -0.224 37.742 38.000 -0.057 0.000 1.079 426 I HN 0.238 nan 8.210 nan 0.000 0.431 427 K N -0.929 119.531 120.400 0.101 0.000 2.147 427 K HA -0.169 4.270 4.320 0.198 0.000 0.205 427 K C 1.776 178.392 176.600 0.027 0.000 1.049 427 K CA 1.560 57.854 56.287 0.011 0.000 0.936 427 K CB -0.205 32.243 32.500 -0.086 0.000 0.722 427 K HN 0.456 nan 8.250 nan 0.000 0.446 428 W N 0.695 122.151 121.300 0.259 0.000 2.915 428 W HA 0.120 4.858 4.660 0.131 0.000 0.276 428 W C 0.128 176.846 176.519 0.331 0.000 1.215 428 W CA 0.016 57.554 57.345 0.321 0.000 1.514 428 W CB 0.327 29.942 29.460 0.258 0.000 1.017 428 W HN -0.168 nan 8.180 nan 0.000 0.598 429 T N 1.687 116.459 114.554 0.365 0.000 2.856 429 T HA 0.474 4.943 4.350 0.198 0.000 0.292 429 T C 0.354 174.859 174.700 -0.324 0.000 0.980 429 T CA -0.332 61.849 62.100 0.136 0.000 1.091 429 T CB 1.903 70.862 68.868 0.152 0.000 0.936 429 T HN -0.019 nan 8.240 nan 0.000 0.503 430 A N 4.920 127.418 122.820 -0.537 0.000 2.483 430 A HA 0.343 4.782 4.320 0.198 0.000 0.238 430 A C -1.168 175.892 177.584 -0.874 0.000 1.070 430 A CA -1.142 50.178 52.037 -1.194 0.000 0.770 430 A CB -0.208 18.472 19.000 -0.534 0.000 1.008 430 A HN 0.542 nan 8.150 nan 0.000 0.497 431 P HA -0.246 nan 4.420 nan 0.000 0.215 431 P C 1.475 178.469 177.300 -0.510 0.000 1.163 431 P CA 1.789 64.529 63.100 -0.599 0.000 0.894 431 P CB 0.066 31.474 31.700 -0.486 0.000 0.791 432 E N 0.136 120.096 120.200 -0.399 0.000 2.204 432 E HA -0.164 4.305 4.350 0.198 0.000 0.195 432 E C 1.757 178.108 176.600 -0.415 0.000 0.990 432 E CA 1.810 58.053 56.400 -0.261 0.000 0.821 432 E CB -1.034 28.630 29.700 -0.061 0.000 0.750 432 E HN 0.181 nan 8.360 nan 0.000 0.477 433 A N 1.595 124.052 122.820 -0.606 0.000 1.903 433 A HA 0.302 4.741 4.320 0.198 0.000 0.213 433 A C 2.485 179.526 177.584 -0.904 0.000 1.185 433 A CA 1.538 52.932 52.037 -1.071 0.000 0.628 433 A CB -0.558 17.606 19.000 -1.393 0.000 0.830 433 A HN 0.388 nan 8.150 nan 0.000 0.446 434 A N -0.310 122.163 122.820 -0.578 0.000 1.898 434 A HA 0.056 4.495 4.320 0.198 0.000 0.216 434 A C 2.155 179.545 177.584 -0.323 0.000 1.181 434 A CA 1.425 53.272 52.037 -0.317 0.000 0.620 434 A CB -0.482 18.380 19.000 -0.231 0.000 0.819 434 A HN 0.438 nan 8.150 nan 0.000 0.442 435 L N -2.543 118.353 121.223 -0.545 0.000 2.102 435 L HA -0.051 4.408 4.340 0.198 0.000 0.202 435 L C 1.829 178.285 176.870 -0.691 0.000 1.076 435 L CA 0.991 55.382 54.840 -0.748 0.000 0.761 435 L CB -0.251 41.036 42.059 -1.287 0.000 0.921 435 L HN 0.517 nan 8.230 nan 0.000 0.444 436 Y N -0.963 119.247 120.300 -0.150 0.000 2.481 436 Y HA 0.410 5.080 4.550 0.199 0.000 0.247 436 Y C 1.603 177.430 175.900 -0.121 0.000 1.151 436 Y CA -0.230 57.801 58.100 -0.114 0.000 1.238 436 Y CB -0.050 38.343 38.460 -0.111 0.000 1.179 436 Y HN 0.174 nan 8.280 nan 0.000 0.524 437 G N 1.241 109.950 108.800 -0.151 0.000 2.143 437 G HA2 -0.341 3.738 3.960 0.198 0.000 0.248 437 G HA3 -0.341 3.738 3.960 0.198 0.000 0.248 437 G C 0.414 175.203 174.900 -0.184 0.000 0.991 437 G CA -0.255 44.774 45.100 -0.119 0.000 0.689 437 G HN 0.381 nan 8.290 nan 0.000 0.522 438 R N -0.060 120.268 120.500 -0.288 0.000 3.247 438 R HA 0.344 4.803 4.340 0.198 0.000 0.212 438 R C -0.415 175.684 176.300 -0.335 0.000 1.604 438 R CA -0.156 55.830 56.100 -0.191 0.000 1.279 438 R CB -0.312 29.933 30.300 -0.092 0.000 1.277 438 R HN 0.259 nan 8.270 nan 0.000 0.669 439 F N 1.187 121.096 119.950 -0.068 0.000 2.404 439 F HA 0.162 4.800 4.527 0.185 0.000 0.358 439 F C 1.151 176.947 175.800 -0.007 0.000 1.120 439 F CA -0.054 57.907 58.000 -0.065 0.000 1.144 439 F CB 1.210 40.146 39.000 -0.107 0.000 1.133 439 F HN 0.277 nan 8.300 nan 0.000 0.495 440 T N -0.046 114.605 114.554 0.162 0.000 2.838 440 T HA 0.335 4.804 4.350 0.198 0.000 0.292 440 T C 0.571 175.382 174.700 0.185 0.000 1.113 440 T CA -0.731 61.452 62.100 0.139 0.000 1.008 440 T CB 1.297 70.211 68.868 0.077 0.000 1.259 440 T HN 0.343 nan 8.240 nan 0.000 0.520 441 I N 0.730 121.405 120.570 0.173 0.000 2.567 441 I HA -0.029 4.260 4.170 0.198 0.000 0.257 441 I C 1.942 178.178 176.117 0.198 0.000 1.184 441 I CA 1.424 62.867 61.300 0.240 0.000 1.451 441 I CB -0.361 37.771 38.000 0.221 0.000 1.089 441 I HN 0.510 nan 8.210 nan 0.000 0.441 442 K N 0.130 120.599 120.400 0.115 0.000 2.288 442 K HA 0.021 4.460 4.320 0.198 0.000 0.201 442 K C 2.225 178.925 176.600 0.167 0.000 1.048 442 K CA 1.274 57.608 56.287 0.077 0.000 0.956 442 K CB -0.486 32.042 32.500 0.048 0.000 0.746 442 K HN 0.538 nan 8.250 nan 0.000 0.461 443 S N 0.904 116.714 115.700 0.182 0.000 2.414 443 S HA -0.075 4.514 4.470 0.198 0.000 0.227 443 S C 1.441 176.257 174.600 0.361 0.000 1.022 443 S CA 0.780 59.102 58.200 0.205 0.000 0.958 443 S CB -0.061 63.167 63.200 0.046 0.000 0.797 443 S HN 0.094 nan 8.310 nan 0.000 0.493 444 D N 1.664 122.297 120.400 0.390 0.000 2.178 444 D HA 0.014 4.773 4.640 0.198 0.000 0.202 444 D C 2.006 178.681 176.300 0.625 0.000 0.974 444 D CA 0.631 54.942 54.000 0.519 0.000 0.841 444 D CB -0.411 40.730 40.800 0.569 0.000 0.953 444 D HN 0.289 nan 8.370 nan 0.000 0.478 445 V N 0.792 120.912 119.914 0.344 0.000 2.407 445 V HA -0.181 4.058 4.120 0.198 0.000 0.248 445 V C 2.086 178.354 176.094 0.290 0.000 1.055 445 V CA 1.086 63.406 62.300 0.033 0.000 1.049 445 V CB -0.328 31.278 31.823 -0.362 0.000 0.662 445 V HN 0.399 nan 8.190 nan 0.000 0.455 446 W N 1.101 122.533 121.300 0.220 0.000 2.354 446 W HA -0.181 4.600 4.660 0.202 0.000 0.315 446 W C 2.516 179.298 176.519 0.438 0.000 1.206 446 W CA 2.002 59.550 57.345 0.338 0.000 1.290 446 W CB -0.697 28.929 29.460 0.277 0.000 1.152 446 W HN 0.324 nan 8.180 nan 0.000 0.489 447 S N 0.904 117.066 115.700 0.771 0.000 2.370 447 S HA -0.259 4.329 4.470 0.198 0.000 0.226 447 S C 1.610 176.538 174.600 0.546 0.000 1.033 447 S CA 1.755 60.364 58.200 0.682 0.000 1.011 447 S CB -1.136 62.421 63.200 0.595 0.000 0.852 447 S HN 0.321 nan 8.310 nan 0.000 0.457 448 F N 2.507 122.690 119.950 0.388 0.000 2.126 448 F HA -0.045 4.628 4.527 0.244 0.000 0.299 448 F C 2.306 178.198 175.800 0.153 0.000 1.096 448 F CA 1.264 59.442 58.000 0.296 0.000 1.255 448 F CB -0.937 38.328 39.000 0.442 0.000 0.997 448 F HN 0.228 nan 8.300 nan 0.000 0.479 449 G N 0.781 109.639 108.800 0.096 0.000 2.422 449 G HA2 -0.227 3.852 3.960 0.198 0.000 0.218 449 G HA3 -0.227 3.852 3.960 0.198 0.000 0.218 449 G C 1.637 176.573 174.900 0.060 0.000 1.146 449 G CA 1.048 45.981 45.100 -0.279 0.000 0.769 449 G HN 0.351 nan 8.290 nan 0.000 0.547 450 I N 0.669 121.470 120.570 0.385 0.000 2.252 450 I HA -0.042 4.247 4.170 0.198 0.000 0.245 450 I C 2.543 178.730 176.117 0.118 0.000 1.102 450 I CA 0.608 62.067 61.300 0.264 0.000 1.385 450 I CB -1.017 37.054 38.000 0.117 0.000 1.064 450 I HN 0.164 nan 8.210 nan 0.000 0.414 451 L N 1.113 122.409 121.223 0.123 0.000 2.191 451 L HA -0.126 4.333 4.340 0.198 0.000 0.212 451 L C 2.228 179.018 176.870 -0.132 0.000 1.103 451 L CA 1.636 56.507 54.840 0.051 0.000 0.769 451 L CB -0.946 41.114 42.059 0.001 0.000 0.908 451 L HN 0.134 nan 8.230 nan 0.000 0.438 452 L N -0.548 120.512 121.223 -0.272 0.000 2.046 452 L HA -0.193 4.266 4.340 0.198 0.000 0.208 452 L C 2.554 179.360 176.870 -0.106 0.000 1.077 452 L CA 1.751 56.432 54.840 -0.266 0.000 0.747 452 L CB -1.229 40.633 42.059 -0.329 0.000 0.896 452 L HN 0.501 nan 8.230 nan 0.000 0.432 453 T N -3.122 111.414 114.554 -0.031 0.000 2.821 453 T HA -0.185 4.284 4.350 0.198 0.000 0.267 453 T C 1.582 176.282 174.700 -0.001 0.000 1.046 453 T CA 1.188 63.288 62.100 0.001 0.000 1.139 453 T CB -0.296 68.581 68.868 0.015 0.000 0.871 453 T HN 0.372 nan 8.240 nan 0.000 0.454 454 E N 1.024 121.241 120.200 0.029 0.000 2.077 454 E HA -0.025 4.444 4.350 0.198 0.000 0.193 454 E C 2.237 178.863 176.600 0.044 0.000 0.989 454 E CA 1.143 57.586 56.400 0.073 0.000 0.800 454 E CB -0.339 29.460 29.700 0.164 0.000 0.746 454 E HN 0.481 nan 8.360 nan 0.000 0.452 455 L N 0.598 121.828 121.223 0.011 0.000 2.156 455 L HA -0.098 4.361 4.340 0.198 0.000 0.208 455 L C 2.526 179.400 176.870 0.008 0.000 1.095 455 L CA 1.399 56.244 54.840 0.008 0.000 0.770 455 L CB -0.295 41.747 42.059 -0.028 0.000 0.914 455 L HN 0.251 nan 8.230 nan 0.000 0.439 456 T N -5.458 109.091 114.554 -0.007 0.000 3.169 456 T HA 0.005 4.474 4.350 0.198 0.000 0.250 456 T C 1.104 175.807 174.700 0.006 0.000 1.111 456 T CA 0.667 62.767 62.100 0.000 0.000 1.010 456 T CB -0.273 68.588 68.868 -0.012 0.000 0.984 456 T HN 0.365 nan 8.240 nan 0.000 0.537 457 T N -1.845 112.713 114.554 0.007 0.000 3.209 457 T HA 0.374 4.843 4.350 0.198 0.000 0.295 457 T C 0.288 174.992 174.700 0.007 0.000 0.977 457 T CA -0.647 61.456 62.100 0.003 0.000 0.922 457 T CB -0.326 68.540 68.868 -0.004 0.000 1.152 457 T HN 0.332 nan 8.240 nan 0.000 0.527 458 K N 0.871 121.279 120.400 0.013 0.000 3.218 458 K HA -0.103 4.336 4.320 0.198 0.000 0.276 458 K C 0.946 177.560 176.600 0.024 0.000 1.173 458 K CA 0.520 56.812 56.287 0.008 0.000 0.812 458 K CB -1.905 30.583 32.500 -0.020 0.000 1.275 458 K HN 1.091 nan 8.250 nan 0.000 0.504 459 G N 0.004 108.833 108.800 0.049 0.000 2.137 459 G HA2 -0.323 3.756 3.960 0.198 0.000 0.237 459 G HA3 -0.323 3.756 3.960 0.198 0.000 0.237 459 G C -0.031 174.922 174.900 0.089 0.000 1.002 459 G CA 0.204 45.351 45.100 0.078 0.000 0.702 459 G HN 0.151 nan 8.290 nan 0.000 0.515 460 R N -0.272 120.266 120.500 0.063 0.000 2.643 460 R HA 0.376 4.835 4.340 0.198 0.000 0.270 460 R C 0.875 177.227 176.300 0.087 0.000 1.061 460 R CA -0.473 55.662 56.100 0.058 0.000 1.107 460 R CB 0.628 30.941 30.300 0.022 0.000 0.999 460 R HN 0.162 nan 8.270 nan 0.000 0.460 461 V N 5.580 125.554 119.914 0.099 0.000 2.585 461 V HA 0.060 4.299 4.120 0.198 0.000 0.296 461 V C -1.694 174.389 176.094 -0.019 0.000 1.035 461 V CA -1.074 61.300 62.300 0.123 0.000 1.084 461 V CB 0.731 32.651 31.823 0.162 0.000 0.953 461 V HN 0.611 nan 8.190 nan 0.000 0.483 462 P HA 0.096 nan 4.420 nan 0.000 0.268 462 P C -0.783 176.450 177.300 -0.110 0.000 1.208 462 P CA 0.042 62.949 63.100 -0.323 0.000 0.777 462 P CB -0.001 31.355 31.700 -0.573 0.000 0.875 463 Y N -1.573 118.660 120.300 -0.113 0.000 3.001 463 Y HA -0.167 4.498 4.550 0.191 0.000 0.187 463 Y C -1.800 174.076 175.900 -0.040 0.000 1.462 463 Y CA -0.585 57.486 58.100 -0.048 0.000 0.936 463 Y CB -2.629 35.793 38.460 -0.064 0.000 1.337 463 Y HN 0.392 nan 8.280 nan 0.000 0.428 464 P HA 0.199 nan 4.420 nan 0.000 0.261 464 P C 1.082 178.404 177.300 0.037 0.000 1.183 464 P CA 1.946 65.068 63.100 0.036 0.000 0.761 464 P CB 0.713 32.421 31.700 0.013 0.000 0.785 465 G N 2.258 111.076 108.800 0.031 0.000 2.159 465 G HA2 -0.262 3.817 3.960 0.198 0.000 0.256 465 G HA3 -0.262 3.817 3.960 0.198 0.000 0.256 465 G C 0.023 174.924 174.900 0.001 0.000 0.977 465 G CA -0.260 44.848 45.100 0.013 0.000 0.652 465 G HN 0.466 nan 8.290 nan 0.000 0.531 466 M N 0.671 120.279 119.600 0.014 0.000 2.364 466 M HA 0.554 5.153 4.480 0.198 0.000 0.334 466 M C 0.417 176.705 176.300 -0.020 0.000 1.107 466 M CA -0.858 54.429 55.300 -0.022 0.000 0.988 466 M CB 2.291 34.869 32.600 -0.038 0.000 1.673 466 M HN -0.066 nan 8.290 nan 0.000 0.441 467 V N 2.245 122.136 119.914 -0.039 0.000 2.904 467 V HA 0.160 4.399 4.120 0.198 0.000 0.305 467 V C 1.097 177.158 176.094 -0.054 0.000 1.067 467 V CA -0.600 61.683 62.300 -0.028 0.000 1.044 467 V CB 1.023 32.831 31.823 -0.025 0.000 1.050 467 V HN 0.827 nan 8.190 nan 0.000 0.475 468 N N 1.594 120.274 118.700 -0.034 0.000 2.089 468 N HA -0.234 4.625 4.740 0.198 0.000 0.198 468 N C 1.765 177.226 175.510 -0.082 0.000 1.017 468 N CA 1.869 54.890 53.050 -0.049 0.000 0.880 468 N CB -0.534 37.948 38.487 -0.007 0.000 1.042 468 N HN 0.616 nan 8.380 nan 0.000 0.446 469 R N 1.161 121.623 120.500 -0.064 0.000 2.096 469 R HA 0.034 4.493 4.340 0.198 0.000 0.235 469 R C 1.932 178.176 176.300 -0.093 0.000 1.127 469 R CA 1.229 57.287 56.100 -0.070 0.000 0.968 469 R CB -0.281 29.989 30.300 -0.049 0.000 0.861 469 R HN 0.374 nan 8.270 nan 0.000 0.440 470 E N -0.642 119.497 120.200 -0.100 0.000 2.106 470 E HA -0.124 4.345 4.350 0.198 0.000 0.192 470 E C 1.780 178.274 176.600 -0.176 0.000 0.984 470 E CA 1.252 57.579 56.400 -0.122 0.000 0.806 470 E CB 0.157 29.788 29.700 -0.114 0.000 0.750 470 E HN 0.151 nan 8.360 nan 0.000 0.458 471 V N 1.531 121.309 119.914 -0.227 0.000 2.237 471 V HA -0.282 3.957 4.120 0.198 0.000 0.245 471 V C 2.491 178.408 176.094 -0.294 0.000 1.046 471 V CA 1.689 63.756 62.300 -0.388 0.000 1.007 471 V CB -0.550 30.953 31.823 -0.535 0.000 0.638 471 V HN 0.293 nan 8.190 nan 0.000 0.445 472 L N 0.650 121.741 121.223 -0.220 0.000 2.013 472 L HA -0.260 4.199 4.340 0.198 0.000 0.212 472 L C 2.076 178.868 176.870 -0.131 0.000 1.073 472 L CA 2.765 57.499 54.840 -0.175 0.000 0.753 472 L CB -0.979 40.994 42.059 -0.143 0.000 0.890 472 L HN 0.477 nan 8.230 nan 0.000 0.432 473 D N -1.792 118.542 120.400 -0.111 0.000 2.104 473 D HA -0.217 4.542 4.640 0.198 0.000 0.194 473 D C 2.120 178.386 176.300 -0.056 0.000 0.994 473 D CA 1.152 55.105 54.000 -0.077 0.000 0.830 473 D CB 0.043 40.799 40.800 -0.073 0.000 0.959 473 D HN 0.380 nan 8.370 nan 0.000 0.452 474 Q N -0.076 119.679 119.800 -0.075 0.000 2.079 474 Q HA -0.083 4.376 4.340 0.198 0.000 0.200 474 Q C 2.463 178.520 176.000 0.094 0.000 0.974 474 Q CA 0.617 56.406 55.803 -0.023 0.000 0.840 474 Q CB -0.440 28.214 28.738 -0.141 0.000 0.898 474 Q HN 0.291 nan 8.270 nan 0.000 0.430 475 V N 1.614 121.557 119.914 0.048 0.000 2.490 475 V HA -0.197 4.042 4.120 0.198 0.000 0.250 475 V C 2.205 178.349 176.094 0.082 0.000 1.061 475 V CA 1.492 63.854 62.300 0.103 0.000 1.064 475 V CB -0.317 31.526 31.823 0.034 0.000 0.670 475 V HN 0.286 nan 8.190 nan 0.000 0.461 476 E N 0.256 120.466 120.200 0.018 0.000 2.150 476 E HA -0.125 4.343 4.350 0.198 0.000 0.193 476 E C 2.186 178.813 176.600 0.045 0.000 0.985 476 E CA 0.764 57.174 56.400 0.016 0.000 0.814 476 E CB -0.164 29.526 29.700 -0.017 0.000 0.752 476 E HN 0.572 nan 8.360 nan 0.000 0.466 477 R N -0.557 119.977 120.500 0.056 0.000 2.320 477 R HA 0.106 4.565 4.340 0.198 0.000 0.211 477 R C 1.153 177.510 176.300 0.094 0.000 0.931 477 R CA 0.531 56.670 56.100 0.065 0.000 1.071 477 R CB 0.285 30.619 30.300 0.056 0.000 1.025 477 R HN 0.190 nan 8.270 nan 0.000 0.495 478 G N 0.474 109.342 108.800 0.114 0.000 2.175 478 G HA2 -0.356 3.723 3.960 0.198 0.000 0.244 478 G HA3 -0.356 3.723 3.960 0.198 0.000 0.244 478 G C -0.077 174.899 174.900 0.126 0.000 0.982 478 G CA -0.012 45.158 45.100 0.116 0.000 0.641 478 G HN 0.458 nan 8.290 nan 0.000 0.527 479 Y N 2.511 122.846 120.300 0.058 0.000 2.597 479 Y HA 0.569 5.239 4.550 0.200 0.000 0.336 479 Y C 0.557 176.501 175.900 0.075 0.000 1.216 479 Y CA -0.115 58.022 58.100 0.061 0.000 1.463 479 Y CB 0.526 39.014 38.460 0.048 0.000 1.303 479 Y HN 0.218 nan 8.280 nan 0.000 0.576 480 R N 6.046 126.056 120.500 -0.817 0.000 2.698 480 R HA 0.327 4.786 4.340 0.198 0.000 0.275 480 R C -0.874 174.921 176.300 -0.843 0.000 1.001 480 R CA -1.129 54.613 56.100 -0.597 0.000 0.896 480 R CB 1.804 32.013 30.300 -0.152 0.000 1.218 480 R HN 0.876 nan 8.270 nan 0.000 0.462 481 M N 4.131 123.367 119.600 -0.608 0.000 2.250 481 M HA 0.092 4.691 4.480 0.198 0.000 0.337 481 M C -1.594 174.673 176.300 -0.055 0.000 1.161 481 M CA -0.605 54.482 55.300 -0.355 0.000 1.088 481 M CB 0.228 32.573 32.600 -0.425 0.000 1.639 481 M HN 0.198 nan 8.290 nan 0.000 0.447 482 P HA 0.071 nan 4.420 nan 0.000 0.277 482 P C -0.729 176.277 177.300 -0.490 0.000 1.271 482 P CA -0.685 62.300 63.100 -0.190 0.000 0.795 482 P CB 0.579 32.212 31.700 -0.111 0.000 1.101 483 C N 2.062 120.818 119.300 -0.908 0.000 2.648 483 C HA 0.175 4.754 4.460 0.198 0.000 0.406 483 C C -1.914 172.905 174.990 -0.285 0.000 1.406 483 C CA -0.930 57.612 59.018 -0.794 0.000 1.610 483 C CB -1.824 25.603 27.740 -0.521 0.000 2.451 483 C HN 0.386 nan 8.230 nan 0.000 0.608 484 P HA 0.209 nan 4.420 nan 0.000 0.267 484 P C -2.432 174.839 177.300 -0.049 0.000 1.200 484 P CA -0.466 62.589 63.100 -0.076 0.000 0.772 484 P CB -0.010 31.667 31.700 -0.038 0.000 0.855 485 P HA -0.015 nan 4.420 nan 0.000 0.269 485 P C 0.345 177.655 177.300 0.016 0.000 1.209 485 P CA 0.576 63.671 63.100 -0.008 0.000 0.776 485 P CB 0.235 31.931 31.700 -0.005 0.000 0.876 486 E N -2.163 118.059 120.200 0.037 0.000 3.975 486 E HA -0.238 4.231 4.350 0.198 0.000 0.342 486 E C -0.014 176.645 176.600 0.099 0.000 0.677 486 E CA 0.744 57.187 56.400 0.073 0.000 1.238 486 E CB -1.551 28.190 29.700 0.068 0.000 1.665 486 E HN 0.552 nan 8.360 nan 0.000 0.429 487 C N 2.351 121.690 119.300 0.065 0.000 2.347 487 C HA 0.459 5.038 4.460 0.198 0.000 0.353 487 C C -2.123 172.925 174.990 0.097 0.000 1.273 487 C CA -1.604 57.455 59.018 0.069 0.000 1.861 487 C CB -0.043 27.712 27.740 0.026 0.000 2.420 487 C HN 0.001 nan 8.230 nan 0.000 0.542 488 P HA 0.131 nan 4.420 nan 0.000 0.269 488 P C 0.498 177.888 177.300 0.150 0.000 1.209 488 P CA 0.295 63.498 63.100 0.172 0.000 0.776 488 P CB 0.471 32.316 31.700 0.243 0.000 0.876 489 E N 0.860 121.139 120.200 0.131 0.000 2.160 489 E HA -0.196 4.272 4.350 0.198 0.000 0.195 489 E C 1.749 178.439 176.600 0.151 0.000 0.991 489 E CA 1.734 58.217 56.400 0.137 0.000 0.810 489 E CB -0.175 29.588 29.700 0.106 0.000 0.742 489 E HN 0.545 nan 8.360 nan 0.000 0.466 490 S N 0.700 116.499 115.700 0.164 0.000 2.402 490 S HA -0.136 4.453 4.470 0.198 0.000 0.229 490 S C 1.959 176.718 174.600 0.265 0.000 1.021 490 S CA 0.635 58.959 58.200 0.206 0.000 0.974 490 S CB -0.120 63.209 63.200 0.215 0.000 0.800 490 S HN 0.148 nan 8.310 nan 0.000 0.484 491 L N 1.505 122.870 121.223 0.236 0.000 2.209 491 L HA 0.129 4.588 4.340 0.198 0.000 0.207 491 L C 2.435 179.306 176.870 0.002 0.000 1.094 491 L CA 1.686 56.585 54.840 0.098 0.000 0.790 491 L CB -0.977 41.047 42.059 -0.058 0.000 0.932 491 L HN 0.529 nan 8.230 nan 0.000 0.447 492 H N -0.917 118.119 119.070 -0.057 0.000 2.389 492 H HA -0.143 4.529 4.556 0.195 0.000 0.299 492 H C 1.289 176.510 175.328 -0.178 0.000 1.081 492 H CA 1.554 57.529 56.048 -0.121 0.000 1.345 492 H CB 0.323 30.052 29.762 -0.056 0.000 1.393 492 H HN 0.342 nan 8.280 nan 0.000 0.520 493 D N 0.894 121.171 120.400 -0.205 0.000 2.149 493 D HA -0.149 4.610 4.640 0.198 0.000 0.198 493 D C 2.343 178.430 176.300 -0.356 0.000 0.990 493 D CA 0.537 54.371 54.000 -0.276 0.000 0.839 493 D CB -0.327 40.408 40.800 -0.107 0.000 0.948 493 D HN 0.322 nan 8.370 nan 0.000 0.460 494 L N 0.101 121.130 121.223 -0.323 0.000 2.093 494 L HA -0.088 4.371 4.340 0.198 0.000 0.208 494 L C 2.267 178.816 176.870 -0.536 0.000 1.085 494 L CA 1.284 55.873 54.840 -0.419 0.000 0.755 494 L CB -0.275 41.531 42.059 -0.421 0.000 0.904 494 L HN -0.029 nan 8.230 nan 0.000 0.435 495 M N -1.991 117.211 119.600 -0.663 0.000 2.080 495 M HA -0.291 4.308 4.480 0.198 0.000 0.260 495 M C 2.382 177.748 176.300 -1.557 0.000 1.068 495 M CA 2.007 56.597 55.300 -1.182 0.000 1.109 495 M CB -0.686 31.211 32.600 -1.172 0.000 1.342 495 M HN 0.358 nan 8.290 nan 0.000 0.405 496 C N 0.082 118.766 119.300 -1.026 0.000 2.411 496 C HA -0.157 4.422 4.460 0.198 0.000 0.279 496 C C 2.634 177.363 174.990 -0.435 0.000 1.288 496 C CA 0.855 59.524 59.018 -0.581 0.000 1.764 496 C CB -1.210 26.270 27.740 -0.433 0.000 1.974 496 C HN 0.567 nan 8.230 nan 0.000 0.498 497 Q N -0.875 118.649 119.800 -0.459 0.000 2.123 497 Q HA -0.150 4.309 4.340 0.198 0.000 0.199 497 Q C 2.284 178.076 176.000 -0.347 0.000 0.966 497 Q CA 1.578 57.176 55.803 -0.343 0.000 0.845 497 Q CB -0.201 28.334 28.738 -0.339 0.000 0.907 497 Q HN 0.704 nan 8.270 nan 0.000 0.439 498 C N -0.537 118.460 119.300 -0.505 0.000 2.432 498 C HA -0.100 4.479 4.460 0.198 0.000 0.282 498 C C 1.085 175.843 174.990 -0.388 0.000 1.388 498 C CA 0.081 58.835 59.018 -0.440 0.000 1.777 498 C CB -0.757 26.666 27.740 -0.528 0.000 1.882 498 C HN 0.618 nan 8.230 nan 0.000 0.520 499 W N 1.325 122.312 121.300 -0.520 0.000 3.194 499 W HA 0.322 5.051 4.660 0.114 0.000 0.408 499 W C 0.634 176.964 176.519 -0.315 0.000 1.072 499 W CA -0.954 55.850 57.345 -0.901 0.000 1.953 499 W CB -0.969 27.810 29.460 -1.135 0.000 1.091 499 W HN 0.288 nan 8.180 nan 0.000 0.699 500 R N 1.651 122.180 120.500 0.049 0.000 2.590 500 R HA -0.014 4.445 4.340 0.198 0.000 0.274 500 R C 1.773 178.221 176.300 0.248 0.000 1.061 500 R CA 0.177 56.335 56.100 0.097 0.000 1.081 500 R CB 0.851 31.157 30.300 0.011 0.000 0.984 500 R HN 0.192 nan 8.270 nan 0.000 0.448 501 K N 1.485 122.016 120.400 0.218 0.000 2.097 501 K HA -0.104 4.335 4.320 0.198 0.000 0.206 501 K C -0.078 176.612 176.600 0.151 0.000 1.049 501 K CA 1.228 57.651 56.287 0.226 0.000 0.933 501 K CB 0.226 32.817 32.500 0.152 0.000 0.717 501 K HN 0.358 nan 8.250 nan 0.000 0.442 502 E N 1.791 122.050 120.200 0.099 0.000 2.129 502 E HA 0.097 4.566 4.350 0.198 0.000 0.283 502 E C -1.996 174.642 176.600 0.064 0.000 1.080 502 E CA -2.673 53.763 56.400 0.059 0.000 0.867 502 E CB 1.363 31.080 29.700 0.027 0.000 1.056 502 E HN 0.070 nan 8.360 nan 0.000 0.404 503 P HA -0.195 nan 4.420 nan 0.000 0.216 503 P C 0.885 178.198 177.300 0.022 0.000 1.154 503 P CA 1.231 64.366 63.100 0.059 0.000 0.865 503 P CB 0.452 32.174 31.700 0.036 0.000 0.789 504 E N -0.678 119.523 120.200 0.003 0.000 2.427 504 E HA -0.107 4.362 4.350 0.198 0.000 0.196 504 E C 1.521 178.095 176.600 -0.043 0.000 1.028 504 E CA 0.687 57.075 56.400 -0.021 0.000 0.864 504 E CB -0.309 29.379 29.700 -0.019 0.000 0.813 504 E HN 0.506 nan 8.360 nan 0.000 0.514 505 E N 0.271 120.450 120.200 -0.036 0.000 2.442 505 E HA 0.016 4.485 4.350 0.198 0.000 0.195 505 E C 0.345 176.884 176.600 -0.102 0.000 1.030 505 E CA -0.058 56.303 56.400 -0.064 0.000 0.869 505 E CB 0.246 29.920 29.700 -0.044 0.000 0.857 505 E HN -0.039 nan 8.360 nan 0.000 0.505 506 R N 2.173 122.624 120.500 -0.083 0.000 2.491 506 R HA 0.100 4.558 4.340 0.198 0.000 0.283 506 R C -2.197 173.986 176.300 -0.195 0.000 1.072 506 R CA -1.423 54.602 56.100 -0.125 0.000 1.048 506 R CB 0.240 30.507 30.300 -0.056 0.000 0.983 506 R HN -0.005 nan 8.270 nan 0.000 0.450 507 P HA -0.008 nan 4.420 nan 0.000 0.272 507 P C -0.581 176.561 177.300 -0.263 0.000 1.240 507 P CA -0.273 62.645 63.100 -0.303 0.000 0.791 507 P CB 0.594 32.092 31.700 -0.336 0.000 0.978 508 T N -2.031 112.421 114.554 -0.170 0.000 2.849 508 T HA 0.248 4.717 4.350 0.198 0.000 0.284 508 T C 1.013 175.603 174.700 -0.183 0.000 1.004 508 T CA -0.313 61.690 62.100 -0.162 0.000 1.021 508 T CB 0.032 68.886 68.868 -0.024 0.000 1.013 508 T HN 0.094 nan 8.240 nan 0.000 0.527 509 F N 0.020 119.942 119.950 -0.048 0.000 2.365 509 F HA 0.105 4.689 4.527 0.096 0.000 0.300 509 F C 2.525 178.279 175.800 -0.077 0.000 1.090 509 F CA 0.865 58.785 58.000 -0.133 0.000 1.408 509 F CB -0.516 38.390 39.000 -0.157 0.000 1.060 509 F HN 0.824 nan 8.300 nan 0.000 0.534 510 E N -0.646 119.635 120.200 0.135 0.000 2.072 510 E HA -0.280 4.189 4.350 0.198 0.000 0.191 510 E C 2.201 178.853 176.600 0.086 0.000 0.985 510 E CA 1.175 57.635 56.400 0.099 0.000 0.801 510 E CB -0.390 29.364 29.700 0.090 0.000 0.750 510 E HN 0.504 nan 8.360 nan 0.000 0.452 511 Y N 1.099 121.393 120.300 -0.011 0.000 2.200 511 Y HA -0.171 4.490 4.550 0.184 0.000 0.290 511 Y C 1.966 177.876 175.900 0.016 0.000 1.137 511 Y CA 1.570 59.663 58.100 -0.011 0.000 1.163 511 Y CB -0.144 38.275 38.460 -0.067 0.000 0.988 511 Y HN 0.014 nan 8.280 nan 0.000 0.518 512 L N 0.219 121.444 121.223 0.003 0.000 2.046 512 L HA -0.255 4.204 4.340 0.198 0.000 0.208 512 L C 2.732 179.600 176.870 -0.005 0.000 1.077 512 L CA 1.890 56.706 54.840 -0.040 0.000 0.747 512 L CB -0.740 41.260 42.059 -0.099 0.000 0.896 512 L HN 0.323 nan 8.230 nan 0.000 0.432 513 Q N 0.122 119.920 119.800 -0.004 0.000 2.030 513 Q HA -0.259 4.200 4.340 0.198 0.000 0.204 513 Q C 2.301 178.307 176.000 0.009 0.000 0.986 513 Q CA 2.028 57.843 55.803 0.019 0.000 0.843 513 Q CB -0.120 28.636 28.738 0.030 0.000 0.904 513 Q HN 0.514 nan 8.270 nan 0.000 0.420 514 A N 0.307 123.107 122.820 -0.033 0.000 1.902 514 A HA -0.202 4.237 4.320 0.198 0.000 0.217 514 A C 1.879 179.420 177.584 -0.073 0.000 1.181 514 A CA 1.410 53.415 52.037 -0.054 0.000 0.623 514 A CB -1.059 17.896 19.000 -0.074 0.000 0.818 514 A HN 0.641 nan 8.150 nan 0.000 0.443 515 F N 0.444 120.200 119.950 -0.323 0.000 2.134 515 F HA -0.141 4.507 4.527 0.202 0.000 0.299 515 F C 1.848 177.589 175.800 -0.098 0.000 1.097 515 F CA 1.828 59.654 58.000 -0.291 0.000 1.264 515 F CB -0.182 38.529 39.000 -0.483 0.000 1.001 515 F HN 0.142 nan 8.300 nan 0.000 0.479 516 L N -0.081 121.199 121.223 0.095 0.000 2.109 516 L HA -0.137 4.322 4.340 0.198 0.000 0.207 516 L C 2.351 179.209 176.870 -0.021 0.000 1.086 516 L CA 1.375 56.226 54.840 0.018 0.000 0.760 516 L CB -0.704 41.424 42.059 0.115 0.000 0.910 516 L HN 0.120 nan 8.230 nan 0.000 0.437 517 E N 0.037 120.237 120.200 0.000 0.000 2.110 517 E HA -0.208 4.261 4.350 0.198 0.000 0.193 517 E C 1.166 177.762 176.600 -0.007 0.000 0.988 517 E CA 1.249 57.658 56.400 0.016 0.000 0.804 517 E CB 0.048 29.758 29.700 0.017 0.000 0.745 517 E HN 0.445 nan 8.360 nan 0.000 0.458 518 D N -0.801 119.553 120.400 -0.077 0.000 2.350 518 D HA -0.051 4.707 4.640 0.198 0.000 0.213 518 D C 1.134 177.310 176.300 -0.206 0.000 1.031 518 D CA 0.025 53.958 54.000 -0.110 0.000 0.861 518 D CB -0.137 40.586 40.800 -0.128 0.000 0.926 518 D HN 0.132 nan 8.370 nan 0.000 0.520 519 Y N 1.017 121.033 120.300 -0.473 0.000 2.073 519 Y HA -0.364 4.314 4.550 0.213 0.000 0.270 519 Y C 1.485 176.990 175.900 -0.657 0.000 1.226 519 Y CA 1.780 59.433 58.100 -0.745 0.000 1.117 519 Y CB -0.554 37.368 38.460 -0.898 0.000 0.939 519 Y HN -0.055 nan 8.280 nan 0.000 0.504 520 F N -1.222 118.632 119.950 -0.161 0.000 2.802 520 F HA -0.047 4.600 4.527 0.200 0.000 0.300 520 F C 2.036 177.746 175.800 -0.151 0.000 1.168 520 F CA 1.325 59.218 58.000 -0.178 0.000 1.433 520 F CB -0.371 38.598 39.000 -0.051 0.000 1.115 520 F HN 0.003 nan 8.300 nan 0.000 0.582 521 T N -2.458 112.058 114.554 -0.062 0.000 3.151 521 T HA -0.012 4.456 4.350 0.198 0.000 0.239 521 T C 2.069 176.696 174.700 -0.121 0.000 0.979 521 T CA 0.834 62.902 62.100 -0.053 0.000 1.194 521 T CB -0.161 68.690 68.868 -0.028 0.000 0.982 521 T HN -0.008 nan 8.240 nan 0.000 0.428 522 S N 1.463 117.057 115.700 -0.177 0.000 2.414 522 S HA -0.022 4.567 4.470 0.198 0.000 0.227 522 S C 2.036 176.488 174.600 -0.248 0.000 1.022 522 S CA 1.197 59.288 58.200 -0.182 0.000 0.958 522 S CB -0.257 62.843 63.200 -0.166 0.000 0.797 522 S HN 0.502 nan 8.310 nan 0.000 0.493 523 T N 0.598 114.885 114.554 -0.445 0.000 3.071 523 T HA 0.176 4.645 4.350 0.198 0.000 0.239 523 T C 0.405 174.811 174.700 -0.491 0.000 0.997 523 T CA 0.332 62.133 62.100 -0.498 0.000 1.134 523 T CB 0.140 68.554 68.868 -0.756 0.000 0.928 523 T HN 0.071 nan 8.240 nan 0.000 0.453 524 E N 1.714 121.509 120.200 -0.675 0.000 3.167 524 E HA 0.252 4.721 4.350 0.198 0.000 0.212 524 E C -2.159 174.388 176.600 -0.088 0.000 1.143 524 E CA -1.926 54.254 56.400 -0.366 0.000 1.002 524 E CB 1.347 30.768 29.700 -0.465 0.000 1.315 524 E HN 0.276 nan 8.360 nan 0.000 0.422 525 P HA -0.096 nan 4.420 nan 0.000 0.220 525 P C 1.064 178.408 177.300 0.074 0.000 1.152 525 P CA 0.887 63.998 63.100 0.018 0.000 0.812 525 P CB 0.463 32.154 31.700 -0.015 0.000 0.792 526 Q N -1.583 118.257 119.800 0.066 0.000 2.482 526 Q HA -0.063 4.395 4.340 0.198 0.000 0.209 526 Q C 0.302 176.365 176.000 0.105 0.000 0.961 526 Q CA 0.034 55.876 55.803 0.065 0.000 0.945 526 Q CB -0.900 27.862 28.738 0.040 0.000 1.012 526 Q HN 0.360 nan 8.270 nan 0.000 0.515 527 Y N 3.280 123.617 120.300 0.061 0.000 2.805 527 Y HA -0.044 4.628 4.550 0.204 0.000 0.331 527 Y C 1.192 177.122 175.900 0.050 0.000 1.241 527 Y CA 0.667 58.828 58.100 0.102 0.000 1.546 527 Y CB -0.047 38.566 38.460 0.255 0.000 1.248 527 Y HN 0.327 nan 8.280 nan 0.000 0.559 528 Q N 0.000 119.405 119.800 -0.658 0.000 2.315 528 Q HA 0.000 4.459 4.340 0.198 0.000 0.214 528 Q CA 0.000 55.504 55.803 -0.499 0.000 1.022 528 Q CB 0.000 28.375 28.738 -0.606 0.000 1.108 528 Q HN 0.000 nan 8.270 nan 0.000 0.481