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 3byi_1_C DATA FIRST_RESID 263 DATA SEQUENCE PSLKTLQEKG LIKDQIFGSH LHKVCERENS TVPWFVKQCI EAVEKRGLDV DATA SEQUENCE DGIYRVSGNL ATIQKLRFIV NQEEKLNLDD SQWEDIHVVT GALKMFFREL DATA SEQUENCE PEPLFPYSFF EQFVEAIKKQ DNNTRIEAVK SLVQKLPPPN RDTMKVLFGH DATA SEQUENCE LTKIVAKASK NLMSTQSLGI VFGPTLLRAE NETGNMAIHM VYQNQIAELM DATA SEQUENCE LSEYSKIFGS 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 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P C 0.000 177.309 177.300 0.015 0.000 1.155 263 P CA 0.000 63.107 63.100 0.012 0.000 0.800 263 P CB 0.000 31.709 31.700 0.015 0.000 0.726 264 S N 1.272 116.981 115.700 0.014 0.000 2.580 264 S HA 0.059 4.529 4.470 0.000 0.000 0.261 264 S C 1.254 175.867 174.600 0.021 0.000 1.366 264 S CA -0.216 57.993 58.200 0.015 0.000 0.996 264 S CB 0.690 63.898 63.200 0.012 0.000 0.902 264 S HN 0.503 nan 8.310 nan 0.000 0.566 265 L N 1.600 122.836 121.223 0.023 0.000 2.131 265 L HA 0.020 4.360 4.340 0.000 0.000 0.210 265 L C 2.830 179.713 176.870 0.021 0.000 1.092 265 L CA 2.601 57.458 54.840 0.028 0.000 0.759 265 L CB -1.777 40.298 42.059 0.027 0.000 0.903 265 L HN 0.993 nan 8.230 nan 0.000 0.435 266 K N -1.051 119.359 120.400 0.016 0.000 1.987 266 K HA -0.222 4.098 4.320 0.000 0.000 0.216 266 K C 1.987 178.595 176.600 0.013 0.000 1.051 266 K CA 2.608 58.902 56.287 0.012 0.000 0.942 266 K CB -2.065 30.442 32.500 0.010 0.000 0.722 266 K HN 0.579 nan 8.250 nan 0.000 0.444 267 T N 1.399 115.961 114.554 0.014 0.000 2.746 267 T HA -0.059 4.291 4.350 0.000 0.000 0.267 267 T C 2.123 176.832 174.700 0.016 0.000 1.039 267 T CA 1.405 63.513 62.100 0.013 0.000 1.142 267 T CB -0.322 68.553 68.868 0.013 0.000 0.866 267 T HN 0.340 nan 8.240 nan 0.000 0.444 268 L N 0.552 121.789 121.223 0.023 0.000 2.127 268 L HA -0.187 4.153 4.340 0.000 0.000 0.211 268 L C 2.889 179.771 176.870 0.021 0.000 1.089 268 L CA 1.455 56.313 54.840 0.029 0.000 0.757 268 L CB -0.523 41.564 42.059 0.047 0.000 0.899 268 L HN 0.345 nan 8.230 nan 0.000 0.434 269 Q N -0.867 118.942 119.800 0.014 0.000 2.062 269 Q HA -0.149 4.191 4.340 0.000 0.000 0.196 269 Q C 2.354 178.356 176.000 0.004 0.000 0.967 269 Q CA 1.336 57.142 55.803 0.005 0.000 0.832 269 Q CB 0.027 28.767 28.738 0.004 0.000 0.899 269 Q HN 0.322 nan 8.270 nan 0.000 0.442 270 E N 1.188 121.392 120.200 0.006 0.000 2.070 270 E HA -0.164 4.187 4.350 0.000 0.000 0.197 270 E C 1.580 178.183 176.600 0.005 0.000 1.004 270 E CA 1.210 57.613 56.400 0.005 0.000 0.805 270 E CB -0.179 29.524 29.700 0.006 0.000 0.744 270 E HN 0.329 nan 8.360 nan 0.000 0.451 271 K N -0.644 119.761 120.400 0.008 0.000 2.551 271 K HA 0.100 4.421 4.320 0.000 0.000 0.192 271 K C 1.144 177.749 176.600 0.007 0.000 1.027 271 K CA 0.494 56.786 56.287 0.008 0.000 1.059 271 K CB 0.012 32.519 32.500 0.011 0.000 0.831 271 K HN 0.378 nan 8.250 nan 0.000 0.508 272 G N 1.042 109.845 108.800 0.004 0.000 2.393 272 G HA2 -0.278 3.682 3.960 0.000 0.000 0.299 272 G HA3 -0.278 3.682 3.960 0.000 0.000 0.299 272 G C 0.663 175.565 174.900 0.004 0.000 0.990 272 G CA 0.636 45.736 45.100 -0.000 0.000 1.118 272 G HN 0.322 nan 8.290 nan 0.000 0.513 273 L N -0.472 120.758 121.223 0.013 0.000 2.388 273 L HA 0.695 5.035 4.340 0.000 0.000 0.209 273 L C 1.512 178.396 176.870 0.024 0.000 1.061 273 L CA 1.327 56.183 54.840 0.027 0.000 0.834 273 L CB -0.095 41.991 42.059 0.045 0.000 1.029 273 L HN 0.438 nan 8.230 nan 0.000 0.473 274 I N 0.043 120.618 120.570 0.008 0.000 2.354 274 I HA 0.273 4.443 4.170 0.000 0.000 0.292 274 I C 1.225 177.296 176.117 -0.077 0.000 0.989 274 I CA -0.328 60.942 61.300 -0.049 0.000 1.188 274 I CB 1.778 39.774 38.000 -0.006 0.000 1.342 274 I HN 0.097 nan 8.210 nan 0.000 0.457 275 K N 2.895 123.215 120.400 -0.133 0.000 2.214 275 K HA 0.012 4.332 4.320 0.000 0.000 0.201 275 K C 0.504 177.052 176.600 -0.087 0.000 1.049 275 K CA 0.691 56.921 56.287 -0.095 0.000 0.978 275 K CB -0.104 32.340 32.500 -0.094 0.000 0.842 275 K HN 0.847 nan 8.250 nan 0.000 0.474 276 D N -0.856 119.467 120.400 -0.130 0.000 2.723 276 D HA -0.198 4.443 4.640 0.000 0.000 0.236 276 D C 0.908 177.189 176.300 -0.032 0.000 1.138 276 D CA 1.151 55.101 54.000 -0.084 0.000 0.676 276 D CB -1.270 39.499 40.800 -0.051 0.000 1.069 276 D HN 0.634 nan 8.370 nan 0.000 0.430 277 Q N -0.419 119.360 119.800 -0.035 0.000 2.049 277 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 277 Q C 2.163 178.185 176.000 0.035 0.000 0.971 277 Q CA 1.332 57.132 55.803 -0.005 0.000 0.833 277 Q CB 0.079 28.805 28.738 -0.020 0.000 0.896 277 Q HN 0.398 nan 8.270 nan 0.000 0.434 278 I N -1.422 119.193 120.570 0.075 0.000 2.681 278 I HA 0.226 4.396 4.170 0.000 0.000 0.247 278 I C 0.404 176.605 176.117 0.140 0.000 1.091 278 I CA -0.498 60.872 61.300 0.116 0.000 1.442 278 I CB -1.021 37.031 38.000 0.087 0.000 1.219 278 I HN 0.284 nan 8.210 nan 0.000 0.451 279 F N 1.550 121.499 119.950 -0.002 0.000 2.443 279 F HA 0.466 4.993 4.527 0.000 0.000 0.353 279 F C 1.544 177.279 175.800 -0.108 0.000 1.101 279 F CA 0.767 58.731 58.000 -0.059 0.000 1.226 279 F CB 0.495 39.459 39.000 -0.061 0.000 1.140 279 F HN 0.385 nan 8.300 nan 0.000 0.557 280 G N 1.680 110.448 108.800 -0.053 0.000 2.176 280 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 280 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 280 G C -0.042 174.821 174.900 -0.061 0.000 0.979 280 G CA 0.100 45.169 45.100 -0.051 0.000 0.641 280 G HN 0.697 nan 8.290 nan 0.000 0.530 281 S N 0.316 115.969 115.700 -0.078 0.000 2.608 281 S HA 0.576 5.046 4.470 0.000 0.000 0.291 281 S C 0.012 174.579 174.600 -0.055 0.000 1.146 281 S CA -0.756 57.427 58.200 -0.028 0.000 1.043 281 S CB 1.496 64.705 63.200 0.015 0.000 1.037 281 S HN 0.380 nan 8.310 nan 0.000 0.520 282 H N 1.449 120.477 119.070 -0.070 0.000 3.001 282 H HA 0.024 4.580 4.556 0.000 0.000 0.334 282 H C 1.042 176.347 175.328 -0.038 0.000 1.034 282 H CA -0.039 55.950 56.048 -0.098 0.000 1.420 282 H CB 0.536 30.215 29.762 -0.139 0.000 1.405 282 H HN 0.555 nan 8.280 nan 0.000 0.593 283 L N 5.732 126.787 121.223 -0.280 0.000 2.051 283 L HA -0.278 4.062 4.340 0.000 0.000 0.214 283 L C 2.155 179.197 176.870 0.286 0.000 1.076 283 L CA 1.980 56.839 54.840 0.031 0.000 0.758 283 L CB -0.745 41.328 42.059 0.022 0.000 0.890 283 L HN 0.748 nan 8.230 nan 0.000 0.433 284 H N -1.203 118.024 119.070 0.262 0.000 2.387 284 H HA -0.139 4.417 4.556 0.000 0.000 0.299 284 H C 2.071 177.477 175.328 0.131 0.000 1.090 284 H CA 1.178 57.347 56.048 0.203 0.000 1.332 284 H CB 0.032 29.924 29.762 0.217 0.000 1.386 284 H HN 0.402 nan 8.280 nan 0.000 0.516 285 K N 0.592 121.145 120.400 0.256 0.000 2.031 285 K HA -0.074 4.246 4.320 0.000 0.000 0.205 285 K C 2.357 179.025 176.600 0.114 0.000 1.049 285 K CA 0.969 57.343 56.287 0.144 0.000 0.939 285 K CB -0.096 32.469 32.500 0.109 0.000 0.717 285 K HN 0.031 nan 8.250 nan 0.000 0.438 286 V N 1.466 121.453 119.914 0.121 0.000 2.287 286 V HA -0.355 3.765 4.120 0.000 0.000 0.248 286 V C 2.508 178.662 176.094 0.100 0.000 1.053 286 V CA 1.760 64.126 62.300 0.109 0.000 1.027 286 V CB -0.512 31.402 31.823 0.151 0.000 0.646 286 V HN 0.428 nan 8.190 nan 0.000 0.447 287 C N -0.488 118.882 119.300 0.117 0.000 2.446 287 C HA -0.137 4.323 4.460 0.000 0.000 0.277 287 C C 2.781 177.813 174.990 0.069 0.000 1.275 287 C CA 1.149 60.222 59.018 0.092 0.000 1.727 287 C CB -0.922 26.874 27.740 0.095 0.000 2.010 287 C HN 0.708 nan 8.230 nan 0.000 0.486 288 E N 0.896 121.142 120.200 0.076 0.000 2.118 288 E HA -0.239 4.112 4.350 0.000 0.000 0.195 288 E C 2.183 178.806 176.600 0.038 0.000 0.992 288 E CA 1.212 57.645 56.400 0.055 0.000 0.804 288 E CB -0.156 29.584 29.700 0.068 0.000 0.741 288 E HN 0.592 nan 8.360 nan 0.000 0.458 289 R N -0.044 120.479 120.500 0.039 0.000 2.189 289 R HA -0.060 4.280 4.340 0.000 0.000 0.223 289 R C 1.650 177.952 176.300 0.004 0.000 1.092 289 R CA 1.281 57.392 56.100 0.019 0.000 0.989 289 R CB 0.050 30.362 30.300 0.019 0.000 0.876 289 R HN 0.260 nan 8.270 nan 0.000 0.457 290 E N -0.418 119.790 120.200 0.014 0.000 2.474 290 E HA 0.066 4.416 4.350 0.000 0.000 0.195 290 E C 0.062 176.666 176.600 0.006 0.000 1.039 290 E CA 0.367 56.766 56.400 -0.001 0.000 0.881 290 E CB 0.273 29.990 29.700 0.028 0.000 0.970 290 E HN 0.481 nan 8.360 nan 0.000 0.486 291 N N 1.448 120.156 118.700 0.014 0.000 2.714 291 N HA -0.205 4.535 4.740 0.000 0.000 0.252 291 N C -0.021 175.506 175.510 0.027 0.000 1.014 291 N CA 0.809 53.869 53.050 0.016 0.000 0.735 291 N CB -2.271 36.219 38.487 0.005 0.000 0.924 291 N HN 0.336 nan 8.380 nan 0.000 0.540 292 S N -3.092 112.632 115.700 0.040 0.000 2.740 292 S HA 0.815 5.285 4.470 0.000 0.000 0.300 292 S C 0.969 175.595 174.600 0.042 0.000 1.147 292 S CA 0.604 58.834 58.200 0.050 0.000 0.871 292 S CB 1.680 64.927 63.200 0.079 0.000 1.173 292 S HN 1.293 nan 8.310 nan 0.000 0.510 293 T N -2.107 112.471 114.554 0.039 0.000 3.044 293 T HA 0.400 4.750 4.350 0.000 0.000 0.260 293 T C -0.091 174.633 174.700 0.040 0.000 1.019 293 T CA -0.083 62.035 62.100 0.031 0.000 0.921 293 T CB -0.219 68.660 68.868 0.019 0.000 1.053 293 T HN 0.567 nan 8.240 nan 0.000 0.533 294 V N 2.457 122.395 119.914 0.041 0.000 2.577 294 V HA 0.477 4.598 4.120 0.000 0.000 0.303 294 V C -2.874 173.235 176.094 0.025 0.000 1.042 294 V CA -2.501 59.814 62.300 0.026 0.000 0.872 294 V CB 2.058 33.877 31.823 -0.007 0.000 0.998 294 V HN 0.040 nan 8.190 nan 0.000 0.423 295 P HA -0.009 nan 4.420 nan 0.000 0.268 295 P C 0.629 177.912 177.300 -0.028 0.000 1.204 295 P CA -0.067 63.021 63.100 -0.021 0.000 0.768 295 P CB 0.620 32.231 31.700 -0.148 0.000 0.842 296 W N 4.428 125.662 121.300 -0.111 0.000 2.325 296 W HA -0.261 4.399 4.660 0.000 0.000 0.299 296 W C 1.284 177.732 176.519 -0.119 0.000 1.215 296 W CA 1.227 58.515 57.345 -0.095 0.000 1.244 296 W CB -0.562 28.870 29.460 -0.047 0.000 1.140 296 W HN 0.344 nan 8.180 nan 0.000 0.523 297 F N 1.007 120.859 119.950 -0.163 0.000 2.134 297 F HA -0.205 4.323 4.527 0.000 0.000 0.299 297 F C 2.199 177.717 175.800 -0.470 0.000 1.097 297 F CA 2.061 59.862 58.000 -0.332 0.000 1.264 297 F CB -0.999 37.750 39.000 -0.419 0.000 1.001 297 F HN -0.300 nan 8.300 nan 0.000 0.479 298 V N 0.842 120.347 119.914 -0.682 0.000 2.287 298 V HA -0.328 3.792 4.120 0.000 0.000 0.248 298 V C 2.409 178.187 176.094 -0.527 0.000 1.053 298 V CA 2.322 64.240 62.300 -0.637 0.000 1.027 298 V CB -0.677 30.892 31.823 -0.422 0.000 0.646 298 V HN 0.284 nan 8.190 nan 0.000 0.447 299 K N -0.639 119.471 120.400 -0.484 0.000 2.148 299 K HA -0.174 4.146 4.320 0.000 0.000 0.204 299 K C 2.283 178.533 176.600 -0.584 0.000 1.050 299 K CA 1.216 57.207 56.287 -0.494 0.000 0.942 299 K CB -0.181 32.031 32.500 -0.479 0.000 0.724 299 K HN 0.511 nan 8.250 nan 0.000 0.446 300 Q N 0.241 119.626 119.800 -0.693 0.000 2.050 300 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 300 Q C 2.379 178.090 176.000 -0.481 0.000 0.980 300 Q CA 1.499 56.955 55.803 -0.577 0.000 0.840 300 Q CB -0.154 28.299 28.738 -0.476 0.000 0.898 300 Q HN 0.385 nan 8.270 nan 0.000 0.424 301 C N 0.180 119.115 119.300 -0.608 0.000 2.432 301 C HA -0.139 4.321 4.460 0.000 0.000 0.277 301 C C 2.561 177.315 174.990 -0.393 0.000 1.249 301 C CA 0.431 59.144 59.018 -0.509 0.000 1.725 301 C CB -0.918 26.437 27.740 -0.642 0.000 2.028 301 C HN 0.492 nan 8.230 nan 0.000 0.477 302 I N 0.790 121.074 120.570 -0.477 0.000 2.151 302 I HA -0.273 3.897 4.170 0.000 0.000 0.243 302 I C 2.703 178.546 176.117 -0.457 0.000 1.080 302 I CA 2.022 62.936 61.300 -0.644 0.000 1.339 302 I CB -0.580 37.045 38.000 -0.626 0.000 1.039 302 I HN 0.488 nan 8.210 nan 0.000 0.409 303 E N 1.142 121.132 120.200 -0.351 0.000 2.077 303 E HA -0.256 4.094 4.350 0.000 0.000 0.193 303 E C 2.260 178.757 176.600 -0.172 0.000 0.989 303 E CA 1.362 57.617 56.400 -0.241 0.000 0.800 303 E CB -0.055 29.494 29.700 -0.252 0.000 0.746 303 E HN 0.494 nan 8.360 nan 0.000 0.452 304 A N 0.539 123.251 122.820 -0.180 0.000 1.933 304 A HA -0.119 4.201 4.320 0.000 0.000 0.218 304 A C 2.369 179.898 177.584 -0.092 0.000 1.175 304 A CA 1.421 53.388 52.037 -0.118 0.000 0.628 304 A CB -0.509 18.422 19.000 -0.116 0.000 0.814 304 A HN 0.235 nan 8.150 nan 0.000 0.444 305 V N 0.065 119.917 119.914 -0.103 0.000 2.453 305 V HA -0.212 3.908 4.120 0.000 0.000 0.247 305 V C 2.315 178.439 176.094 0.051 0.000 1.048 305 V CA 2.037 64.325 62.300 -0.021 0.000 1.049 305 V CB -0.790 31.075 31.823 0.071 0.000 0.672 305 V HN 0.618 nan 8.190 nan 0.000 0.457 306 E N 0.114 120.343 120.200 0.049 0.000 2.150 306 E HA -0.244 4.106 4.350 0.000 0.000 0.193 306 E C 2.217 178.819 176.600 0.003 0.000 0.985 306 E CA 1.109 57.543 56.400 0.056 0.000 0.814 306 E CB -0.085 29.641 29.700 0.043 0.000 0.752 306 E HN 0.536 nan 8.360 nan 0.000 0.466 307 K N 1.191 121.576 120.400 -0.025 0.000 2.062 307 K HA -0.119 4.201 4.320 0.000 0.000 0.205 307 K C 1.625 178.213 176.600 -0.021 0.000 1.051 307 K CA 1.302 57.573 56.287 -0.026 0.000 0.941 307 K CB 0.215 32.693 32.500 -0.036 0.000 0.719 307 K HN 0.019 nan 8.250 nan 0.000 0.440 308 R N -2.173 118.311 120.500 -0.028 0.000 2.544 308 R HA 0.223 4.563 4.340 0.000 0.000 0.426 308 R C 0.708 176.978 176.300 -0.051 0.000 0.943 308 R CA 0.141 56.222 56.100 -0.033 0.000 1.162 308 R CB 0.812 31.093 30.300 -0.032 0.000 1.588 308 R HN 0.142 nan 8.270 nan 0.000 0.563 309 G N 0.458 109.231 108.800 -0.045 0.000 3.342 309 G HA2 0.143 4.103 3.960 0.000 0.000 0.252 309 G HA3 0.143 4.103 3.960 0.000 0.000 0.252 309 G C 1.023 175.906 174.900 -0.029 0.000 1.011 309 G CA -0.246 44.813 45.100 -0.068 0.000 0.869 309 G HN 0.071 nan 8.290 nan 0.000 0.514 310 L N 0.587 121.808 121.223 -0.002 0.000 2.217 310 L HA 0.118 4.458 4.340 0.000 0.000 0.211 310 L C 2.560 179.433 176.870 0.005 0.000 1.107 310 L CA 1.624 56.469 54.840 0.008 0.000 0.783 310 L CB -0.206 41.858 42.059 0.008 0.000 0.919 310 L HN 0.308 nan 8.230 nan 0.000 0.442 311 D N -0.600 119.799 120.400 -0.001 0.000 2.349 311 D HA 0.309 4.949 4.640 0.000 0.000 0.214 311 D C 0.749 177.054 176.300 0.008 0.000 1.063 311 D CA 0.032 54.034 54.000 0.004 0.000 0.847 311 D CB 0.205 41.006 40.800 0.000 0.000 0.933 311 D HN 0.013 nan 8.370 nan 0.000 0.513 312 V N 2.004 121.920 119.914 0.002 0.000 2.488 312 V HA 0.239 4.359 4.120 0.000 0.000 0.277 312 V C -0.287 175.846 176.094 0.064 0.000 1.046 312 V CA -1.006 61.302 62.300 0.014 0.000 0.986 312 V CB 1.153 32.943 31.823 -0.054 0.000 0.989 312 V HN 0.284 nan 8.190 nan 0.000 0.475 313 D N 4.177 124.624 120.400 0.078 0.000 2.472 313 D HA 0.339 4.979 4.640 0.000 0.000 0.248 313 D C 1.185 177.549 176.300 0.105 0.000 1.174 313 D CA 1.748 55.794 54.000 0.077 0.000 0.883 313 D CB 0.668 41.503 40.800 0.059 0.000 1.149 313 D HN 0.982 nan 8.370 nan 0.000 0.488 314 G N 2.521 111.370 108.800 0.081 0.000 2.160 314 G HA2 -0.322 3.638 3.960 0.000 0.000 0.251 314 G HA3 -0.322 3.638 3.960 0.000 0.000 0.251 314 G C 0.517 175.485 174.900 0.113 0.000 1.008 314 G CA -0.190 44.950 45.100 0.067 0.000 0.724 314 G HN 0.573 nan 8.290 nan 0.000 0.514 315 I N -0.156 120.505 120.570 0.152 0.000 2.821 315 I HA 0.303 4.473 4.170 0.000 0.000 0.294 315 I C 1.431 177.653 176.117 0.175 0.000 1.210 315 I CA 1.312 62.681 61.300 0.116 0.000 1.430 315 I CB -0.295 37.716 38.000 0.019 0.000 1.356 315 I HN 0.506 nan 8.210 nan 0.000 0.563 316 Y N 2.634 123.033 120.300 0.165 0.000 4.174 316 Y HA -0.368 4.182 4.550 0.000 0.000 0.342 316 Y C 1.963 177.873 175.900 0.016 0.000 1.191 316 Y CA 1.461 59.630 58.100 0.115 0.000 1.799 316 Y CB -1.367 37.218 38.460 0.209 0.000 0.869 316 Y HN 0.647 nan 8.280 nan 0.000 0.417 317 R N 0.836 121.417 120.500 0.134 0.000 2.105 317 R HA 0.229 4.570 4.340 0.000 0.000 0.214 317 R C 0.463 176.742 176.300 -0.035 0.000 1.091 317 R CA 0.780 56.903 56.100 0.038 0.000 1.007 317 R CB 0.249 30.570 30.300 0.034 0.000 0.912 317 R HN 0.015 nan 8.270 nan 0.000 0.450 318 V N 1.531 121.377 119.914 -0.113 0.000 2.843 318 V HA 0.030 4.150 4.120 0.000 0.000 0.305 318 V C 0.062 176.024 176.094 -0.220 0.000 1.065 318 V CA 0.289 62.416 62.300 -0.289 0.000 1.116 318 V CB 1.599 32.981 31.823 -0.735 0.000 0.968 318 V HN 0.222 nan 8.190 nan 0.000 0.487 319 S N 2.512 118.113 115.700 -0.165 0.000 2.462 319 S HA 0.589 5.059 4.470 0.000 0.000 0.294 319 S C 0.467 175.056 174.600 -0.018 0.000 1.144 319 S CA -0.274 57.895 58.200 -0.052 0.000 1.088 319 S CB 1.458 64.642 63.200 -0.027 0.000 1.009 319 S HN 1.072 nan 8.310 nan 0.000 0.484 320 G N 1.995 110.842 108.800 0.078 0.000 2.562 320 G HA2 0.165 4.125 3.960 0.000 0.000 0.275 320 G HA3 0.165 4.125 3.960 0.000 0.000 0.275 320 G C 0.080 175.030 174.900 0.084 0.000 1.196 320 G CA -0.622 44.553 45.100 0.125 0.000 0.908 320 G HN 0.655 nan 8.290 nan 0.000 0.524 321 N N 0.365 119.118 118.700 0.088 0.000 2.414 321 N HA -0.063 4.677 4.740 0.000 0.000 0.268 321 N C 1.319 176.873 175.510 0.074 0.000 1.286 321 N CA -0.408 52.683 53.050 0.069 0.000 0.896 321 N CB 0.918 39.444 38.487 0.065 0.000 1.093 321 N HN 0.248 nan 8.380 nan 0.000 0.480 322 L N 5.653 126.908 121.223 0.054 0.000 2.083 322 L HA -0.065 4.275 4.340 0.000 0.000 0.209 322 L C 2.269 179.169 176.870 0.050 0.000 1.083 322 L CA 1.923 56.794 54.840 0.051 0.000 0.752 322 L CB -1.141 40.939 42.059 0.035 0.000 0.899 322 L HN 0.738 nan 8.230 nan 0.000 0.433 323 A N -1.565 121.281 122.820 0.043 0.000 1.883 323 A HA -0.250 4.070 4.320 0.000 0.000 0.217 323 A C 2.254 179.879 177.584 0.068 0.000 1.186 323 A CA 2.507 54.566 52.037 0.037 0.000 0.624 323 A CB -1.169 17.844 19.000 0.022 0.000 0.822 323 A HN 0.502 nan 8.150 nan 0.000 0.444 324 T N 0.086 114.701 114.554 0.101 0.000 2.821 324 T HA -0.043 4.307 4.350 0.000 0.000 0.267 324 T C 1.796 176.640 174.700 0.241 0.000 1.046 324 T CA 1.345 63.557 62.100 0.186 0.000 1.139 324 T CB -0.389 68.598 68.868 0.197 0.000 0.871 324 T HN 0.409 nan 8.240 nan 0.000 0.454 325 I N 1.093 121.755 120.570 0.153 0.000 2.208 325 I HA -0.211 3.959 4.170 0.000 0.000 0.245 325 I C 2.900 179.040 176.117 0.037 0.000 1.097 325 I CA 1.161 62.523 61.300 0.103 0.000 1.363 325 I CB -0.311 37.745 38.000 0.094 0.000 1.051 325 I HN 0.189 nan 8.210 nan 0.000 0.413 326 Q N 0.964 120.784 119.800 0.035 0.000 2.119 326 Q HA -0.234 4.106 4.340 0.000 0.000 0.201 326 Q C 2.171 178.190 176.000 0.031 0.000 0.972 326 Q CA 1.717 57.518 55.803 -0.003 0.000 0.847 326 Q CB -0.309 28.432 28.738 0.006 0.000 0.903 326 Q HN 0.647 nan 8.270 nan 0.000 0.433 327 K N 0.419 120.877 120.400 0.096 0.000 2.155 327 K HA -0.036 4.284 4.320 0.000 0.000 0.203 327 K C 2.117 178.858 176.600 0.235 0.000 1.052 327 K CA 0.575 56.960 56.287 0.164 0.000 0.948 327 K CB -0.343 32.245 32.500 0.147 0.000 0.728 327 K HN 0.084 nan 8.250 nan 0.000 0.448 328 L N 1.539 122.856 121.223 0.156 0.000 2.017 328 L HA -0.163 4.177 4.340 0.000 0.000 0.208 328 L C 2.987 179.730 176.870 -0.213 0.000 1.073 328 L CA 1.511 56.239 54.840 -0.186 0.000 0.745 328 L CB -0.302 41.492 42.059 -0.441 0.000 0.894 328 L HN 0.316 nan 8.230 nan 0.000 0.432 329 R N -0.829 119.495 120.500 -0.294 0.000 2.091 329 R HA -0.276 4.064 4.340 0.000 0.000 0.238 329 R C 2.320 178.374 176.300 -0.409 0.000 1.136 329 R CA 2.212 57.900 56.100 -0.686 0.000 0.959 329 R CB -0.593 29.180 30.300 -0.878 0.000 0.856 329 R HN 0.391 nan 8.270 nan 0.000 0.437 330 F N 1.024 120.816 119.950 -0.262 0.000 2.113 330 F HA -0.113 4.414 4.527 0.000 0.000 0.297 330 F C 2.037 177.785 175.800 -0.086 0.000 1.103 330 F CA 1.526 59.439 58.000 -0.144 0.000 1.248 330 F CB -0.155 38.802 39.000 -0.072 0.000 0.999 330 F HN -0.027 nan 8.300 nan 0.000 0.475 331 I N -0.603 120.076 120.570 0.181 0.000 2.194 331 I HA -0.345 3.825 4.170 0.000 0.000 0.246 331 I C 2.225 178.327 176.117 -0.026 0.000 1.093 331 I CA 1.328 62.704 61.300 0.127 0.000 1.355 331 I CB -0.539 37.587 38.000 0.210 0.000 1.046 331 I HN 0.009 nan 8.210 nan 0.000 0.413 332 V N 0.814 120.663 119.914 -0.108 0.000 2.307 332 V HA -0.263 3.858 4.120 0.000 0.000 0.245 332 V C 2.137 178.163 176.094 -0.114 0.000 1.045 332 V CA 1.886 64.107 62.300 -0.132 0.000 1.024 332 V CB -0.809 30.846 31.823 -0.281 0.000 0.651 332 V HN 0.437 nan 8.190 nan 0.000 0.449 333 N N 0.054 118.649 118.700 -0.175 0.000 2.149 333 N HA -0.153 4.587 4.740 0.000 0.000 0.188 333 N C 1.767 177.138 175.510 -0.231 0.000 1.019 333 N CA 0.999 53.936 53.050 -0.190 0.000 0.857 333 N CB -0.318 37.998 38.487 -0.286 0.000 0.997 333 N HN 0.423 nan 8.380 nan 0.000 0.426 334 Q N 0.952 120.573 119.800 -0.298 0.000 2.515 334 Q HA -0.008 4.332 4.340 0.000 0.000 0.214 334 Q C -0.428 175.516 176.000 -0.093 0.000 0.971 334 Q CA 0.085 55.762 55.803 -0.210 0.000 0.952 334 Q CB -0.277 28.363 28.738 -0.164 0.000 0.999 334 Q HN 0.445 nan 8.270 nan 0.000 0.524 335 E N 1.087 121.241 120.200 -0.077 0.000 2.202 335 E HA -0.228 4.122 4.350 0.000 0.000 0.214 335 E C -0.759 175.831 176.600 -0.016 0.000 1.303 335 E CA 0.460 56.836 56.400 -0.040 0.000 0.714 335 E CB -0.980 28.694 29.700 -0.044 0.000 1.130 335 E HN 0.485 nan 8.360 nan 0.000 0.356 336 E N 0.168 120.371 120.200 0.006 0.000 2.345 336 E HA 0.374 4.724 4.350 0.000 0.000 0.259 336 E C 0.612 177.247 176.600 0.057 0.000 1.117 336 E CA -0.076 56.348 56.400 0.040 0.000 0.913 336 E CB 0.438 30.183 29.700 0.076 0.000 1.057 336 E HN 0.254 nan 8.360 nan 0.000 0.432 337 K N 1.789 122.229 120.400 0.067 0.000 2.402 337 K HA 0.102 4.422 4.320 0.000 0.000 0.285 337 K C -0.559 176.123 176.600 0.136 0.000 1.054 337 K CA -0.051 56.289 56.287 0.088 0.000 1.001 337 K CB -0.248 32.297 32.500 0.075 0.000 0.946 337 K HN 0.337 nan 8.250 nan 0.000 0.473 338 L N 2.581 123.899 121.223 0.159 0.000 2.275 338 L HA 0.453 4.794 4.340 0.000 0.000 0.288 338 L C -0.401 176.583 176.870 0.190 0.000 1.046 338 L CA -0.492 54.455 54.840 0.179 0.000 0.805 338 L CB 1.689 43.829 42.059 0.135 0.000 1.193 338 L HN 0.810 nan 8.230 nan 0.000 0.426 339 N N 4.780 123.622 118.700 0.237 0.000 2.531 339 N HA 0.234 4.974 4.740 0.000 0.000 0.268 339 N C 0.225 175.915 175.510 0.299 0.000 1.023 339 N CA -0.350 52.827 53.050 0.212 0.000 0.896 339 N CB 0.965 39.559 38.487 0.179 0.000 1.233 339 N HN 0.769 nan 8.380 nan 0.000 0.512 340 L N 1.348 122.678 121.223 0.178 0.000 2.622 340 L HA 0.041 4.381 4.340 0.000 0.000 0.233 340 L C 0.658 177.673 176.870 0.241 0.000 1.156 340 L CA 0.522 55.483 54.840 0.201 0.000 0.866 340 L CB 0.082 42.142 42.059 0.002 0.000 0.980 340 L HN 0.428 nan 8.230 nan 0.000 0.448 341 D N -0.559 119.948 120.400 0.178 0.000 2.349 341 D HA -0.012 4.628 4.640 0.000 0.000 0.215 341 D C 0.276 176.643 176.300 0.112 0.000 1.016 341 D CA 0.370 54.441 54.000 0.119 0.000 0.870 341 D CB 0.089 40.931 40.800 0.071 0.000 0.917 341 D HN 0.255 nan 8.370 nan 0.000 0.524 342 D N 0.160 120.659 120.400 0.165 0.000 2.423 342 D HA -0.051 4.589 4.640 0.000 0.000 0.238 342 D C 1.616 177.868 176.300 -0.081 0.000 1.142 342 D CA 0.125 54.140 54.000 0.024 0.000 0.884 342 D CB 1.249 42.032 40.800 -0.027 0.000 1.199 342 D HN -0.034 nan 8.370 nan 0.000 0.438 343 S N 1.648 117.275 115.700 -0.121 0.000 2.419 343 S HA -0.285 4.185 4.470 0.000 0.000 0.235 343 S C 1.604 176.072 174.600 -0.221 0.000 1.019 343 S CA 1.204 59.329 58.200 -0.124 0.000 0.982 343 S CB -0.219 62.919 63.200 -0.103 0.000 0.789 343 S HN 0.585 nan 8.310 nan 0.000 0.490 344 Q N 0.010 119.540 119.800 -0.451 0.000 2.181 344 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 344 Q C 0.632 176.258 176.000 -0.622 0.000 0.980 344 Q CA 1.590 56.966 55.803 -0.711 0.000 0.862 344 Q CB -0.180 27.847 28.738 -1.184 0.000 0.905 344 Q HN 0.929 nan 8.270 nan 0.000 0.429 345 W N 0.553 121.863 121.300 0.016 0.000 3.194 345 W HA 0.175 4.835 4.660 -0.000 0.000 0.408 345 W C 1.119 177.635 176.519 -0.005 0.000 1.072 345 W CA -0.305 57.049 57.345 0.015 0.000 1.953 345 W CB 0.292 29.767 29.460 0.026 0.000 1.091 345 W HN 0.265 nan 8.180 nan 0.000 0.699 346 E N 0.503 120.766 120.200 0.105 0.000 2.338 346 E HA -0.163 4.188 4.350 0.000 0.000 0.197 346 E C 0.245 176.866 176.600 0.035 0.000 1.007 346 E CA 0.669 57.102 56.400 0.055 0.000 0.849 346 E CB -0.044 29.660 29.700 0.007 0.000 0.774 346 E HN 0.001 nan 8.360 nan 0.000 0.506 347 D N 0.928 121.361 120.400 0.056 0.000 2.352 347 D HA 0.011 4.651 4.640 0.000 0.000 0.245 347 D C 0.554 176.847 176.300 -0.011 0.000 1.224 347 D CA -0.410 53.602 54.000 0.020 0.000 0.879 347 D CB 1.001 41.845 40.800 0.072 0.000 1.057 347 D HN 0.066 nan 8.370 nan 0.000 0.491 348 I N 4.719 125.201 120.570 -0.146 0.000 2.567 348 I HA -0.218 3.952 4.170 0.000 0.000 0.257 348 I C 1.650 177.641 176.117 -0.209 0.000 1.184 348 I CA 1.265 62.453 61.300 -0.188 0.000 1.451 348 I CB -0.260 37.585 38.000 -0.259 0.000 1.089 348 I HN 0.513 nan 8.210 nan 0.000 0.441 349 H N -0.800 118.256 119.070 -0.023 0.000 2.491 349 H HA 0.031 4.587 4.556 0.000 0.000 0.290 349 H C 2.405 177.739 175.328 0.011 0.000 1.050 349 H CA 1.409 57.438 56.048 -0.032 0.000 1.309 349 H CB -0.440 29.314 29.762 -0.014 0.000 1.392 349 H HN 0.240 nan 8.280 nan 0.000 0.554 350 V N 0.552 120.549 119.914 0.139 0.000 2.358 350 V HA -0.186 3.934 4.120 0.000 0.000 0.246 350 V C 2.707 178.860 176.094 0.098 0.000 1.047 350 V CA 1.138 63.525 62.300 0.145 0.000 1.035 350 V CB -0.571 31.383 31.823 0.219 0.000 0.658 350 V HN 0.182 nan 8.190 nan 0.000 0.452 351 V N 0.937 120.877 119.914 0.043 0.000 2.307 351 V HA -0.247 3.873 4.120 0.000 0.000 0.245 351 V C 2.855 178.951 176.094 0.003 0.000 1.045 351 V CA 2.532 64.822 62.300 -0.017 0.000 1.024 351 V CB -1.246 30.530 31.823 -0.077 0.000 0.651 351 V HN 0.822 nan 8.190 nan 0.000 0.449 352 T N -0.976 113.559 114.554 -0.033 0.000 2.746 352 T HA -0.123 4.227 4.350 0.000 0.000 0.267 352 T C 2.003 176.797 174.700 0.157 0.000 1.039 352 T CA 1.638 63.734 62.100 -0.006 0.000 1.142 352 T CB -0.974 67.701 68.868 -0.322 0.000 0.866 352 T HN 0.471 nan 8.240 nan 0.000 0.444 353 G N 1.299 110.176 108.800 0.129 0.000 2.440 353 G HA2 0.042 4.002 3.960 0.000 0.000 0.218 353 G HA3 0.042 4.002 3.960 0.000 0.000 0.218 353 G C 1.917 176.942 174.900 0.209 0.000 1.154 353 G CA 0.885 46.076 45.100 0.151 0.000 0.767 353 G HN 0.777 nan 8.290 nan 0.000 0.552 354 A N 0.129 123.089 122.820 0.233 0.000 1.929 354 A HA 0.169 4.489 4.320 0.000 0.000 0.216 354 A C 2.311 180.214 177.584 0.531 0.000 1.176 354 A CA 1.485 53.755 52.037 0.387 0.000 0.628 354 A CB -0.344 18.897 19.000 0.402 0.000 0.816 354 A HN 0.389 nan 8.150 nan 0.000 0.444 355 L N 0.025 121.440 121.223 0.320 0.000 2.017 355 L HA -0.117 4.224 4.340 0.000 0.000 0.208 355 L C 2.188 179.330 176.870 0.454 0.000 1.073 355 L CA 2.159 57.157 54.840 0.262 0.000 0.745 355 L CB -0.516 41.656 42.059 0.189 0.000 0.894 355 L HN 0.329 nan 8.230 nan 0.000 0.432 356 K N -1.096 119.549 120.400 0.408 0.000 2.097 356 K HA -0.197 4.123 4.320 0.000 0.000 0.205 356 K C 2.128 178.919 176.600 0.320 0.000 1.050 356 K CA 1.817 58.312 56.287 0.346 0.000 0.938 356 K CB -0.304 32.280 32.500 0.140 0.000 0.718 356 K HN 0.388 nan 8.250 nan 0.000 0.442 357 M N 0.438 120.233 119.600 0.326 0.000 2.117 357 M HA -0.194 4.286 4.480 0.000 0.000 0.262 357 M C 2.005 178.530 176.300 0.374 0.000 1.065 357 M CA 1.562 57.062 55.300 0.333 0.000 1.114 357 M CB -0.167 32.651 32.600 0.363 0.000 1.361 357 M HN 0.110 nan 8.290 nan 0.000 0.408 358 F N 0.580 120.667 119.950 0.227 0.000 2.091 358 F HA -0.261 4.266 4.527 0.000 0.000 0.299 358 F C 1.455 177.101 175.800 -0.256 0.000 1.103 358 F CA 1.980 59.789 58.000 -0.319 0.000 1.228 358 F CB -0.553 38.072 39.000 -0.625 0.000 0.984 358 F HN 0.115 nan 8.300 nan 0.000 0.477 359 F N 0.191 120.192 119.950 0.085 0.000 2.234 359 F HA -0.062 4.465 4.527 0.000 0.000 0.299 359 F C 2.471 178.220 175.800 -0.084 0.000 1.087 359 F CA 1.147 59.131 58.000 -0.025 0.000 1.340 359 F CB -0.423 38.649 39.000 0.120 0.000 1.031 359 F HN -0.197 nan 8.300 nan 0.000 0.500 360 R N -0.106 120.480 120.500 0.143 0.000 2.148 360 R HA -0.119 4.221 4.340 0.000 0.000 0.223 360 R C 1.782 178.088 176.300 0.009 0.000 1.088 360 R CA 1.037 57.182 56.100 0.075 0.000 0.985 360 R CB -0.225 30.129 30.300 0.090 0.000 0.880 360 R HN 0.292 nan 8.270 nan 0.000 0.451 361 E N 0.297 120.472 120.200 -0.041 0.000 2.478 361 E HA 0.055 4.406 4.350 0.000 0.000 0.194 361 E C -0.335 176.153 176.600 -0.186 0.000 1.045 361 E CA -0.207 56.155 56.400 -0.063 0.000 0.868 361 E CB 0.318 30.043 29.700 0.043 0.000 0.885 361 E HN 0.175 nan 8.360 nan 0.000 0.505 362 L N 2.401 123.439 121.223 -0.309 0.000 2.540 362 L HA -0.009 4.331 4.340 0.000 0.000 0.276 362 L C -1.321 175.442 176.870 -0.178 0.000 1.212 362 L CA -0.954 53.682 54.840 -0.339 0.000 0.893 362 L CB 0.348 42.186 42.059 -0.368 0.000 1.138 362 L HN 0.060 nan 8.230 nan 0.000 0.491 363 P HA -0.113 nan 4.420 nan 0.000 0.222 363 P C 0.193 177.491 177.300 -0.003 0.000 1.147 363 P CA 1.231 64.311 63.100 -0.033 0.000 0.790 363 P CB 0.393 32.107 31.700 0.024 0.000 0.780 364 E N -0.093 120.048 120.200 -0.098 0.000 2.266 364 E HA 0.324 4.674 4.350 0.000 0.000 0.268 364 E C -2.545 173.934 176.600 -0.203 0.000 0.879 364 E CA -2.747 53.594 56.400 -0.098 0.000 0.762 364 E CB 2.774 32.482 29.700 0.013 0.000 1.199 364 E HN -0.033 nan 8.360 nan 0.000 0.422 365 P HA -0.021 nan 4.420 nan 0.000 0.272 365 P C 0.925 178.171 177.300 -0.090 0.000 1.240 365 P CA -0.273 62.721 63.100 -0.175 0.000 0.791 365 P CB 0.932 32.463 31.700 -0.281 0.000 0.978 366 L N 1.452 122.699 121.223 0.040 0.000 2.043 366 L HA -0.061 4.279 4.340 0.000 0.000 0.212 366 L C 0.813 177.656 176.870 -0.045 0.000 1.075 366 L CA 1.671 56.538 54.840 0.044 0.000 0.752 366 L CB -1.077 41.025 42.059 0.073 0.000 0.891 366 L HN 0.169 nan 8.230 nan 0.000 0.432 367 F N 1.512 121.400 119.950 -0.103 0.000 2.404 367 F HA 0.334 4.861 4.527 0.000 0.000 0.359 367 F C -1.817 173.930 175.800 -0.088 0.000 1.134 367 F CA -2.690 55.251 58.000 -0.099 0.000 1.160 367 F CB -0.416 38.502 39.000 -0.136 0.000 1.186 367 F HN -0.006 nan 8.300 nan 0.000 0.526 368 P HA -0.018 nan 4.420 nan 0.000 0.269 368 P C 0.171 177.654 177.300 0.306 0.000 1.209 368 P CA 0.056 63.228 63.100 0.120 0.000 0.776 368 P CB 0.487 32.305 31.700 0.197 0.000 0.876 369 Y N 0.601 121.084 120.300 0.304 0.000 2.293 369 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 369 Y C 2.524 178.627 175.900 0.339 0.000 1.137 369 Y CA 1.859 60.125 58.100 0.276 0.000 1.202 369 Y CB -1.335 37.212 38.460 0.145 0.000 0.990 369 Y HN 0.358 nan 8.280 nan 0.000 0.537 370 S N -0.889 115.108 115.700 0.495 0.000 2.493 370 S HA -0.177 4.293 4.470 0.000 0.000 0.243 370 S C 1.337 176.076 174.600 0.233 0.000 0.991 370 S CA 1.076 59.470 58.200 0.324 0.000 0.957 370 S CB -0.875 62.473 63.200 0.246 0.000 0.756 370 S HN 0.318 nan 8.310 nan 0.000 0.521 371 F N -0.299 119.834 119.950 0.305 0.000 2.721 371 F HA 0.427 4.955 4.527 0.000 0.000 0.301 371 F C 1.408 177.464 175.800 0.426 0.000 1.096 371 F CA -1.383 56.800 58.000 0.304 0.000 1.308 371 F CB -0.378 38.872 39.000 0.417 0.000 1.086 371 F HN 0.214 nan 8.300 nan 0.000 0.587 372 F N 2.104 122.332 119.950 0.463 0.000 2.146 372 F HA -0.095 4.432 4.527 0.000 0.000 0.298 372 F C 2.342 178.290 175.800 0.248 0.000 1.096 372 F CA 2.062 60.295 58.000 0.390 0.000 1.275 372 F CB -0.848 38.345 39.000 0.322 0.000 1.008 372 F HN 0.051 nan 8.300 nan 0.000 0.480 373 E N 0.119 120.387 120.200 0.112 0.000 2.085 373 E HA -0.283 4.067 4.350 0.000 0.000 0.194 373 E C 1.823 178.346 176.600 -0.129 0.000 0.994 373 E CA 1.897 58.260 56.400 -0.062 0.000 0.801 373 E CB -1.006 28.708 29.700 0.022 0.000 0.743 373 E HN 0.615 nan 8.360 nan 0.000 0.453 374 Q N -1.166 118.589 119.800 -0.075 0.000 2.187 374 Q HA 0.204 4.544 4.340 0.000 0.000 0.199 374 Q C 1.891 177.796 176.000 -0.159 0.000 0.957 374 Q CA 1.063 56.778 55.803 -0.147 0.000 0.857 374 Q CB -0.279 28.333 28.738 -0.210 0.000 0.929 374 Q HN 0.688 nan 8.270 nan 0.000 0.453 375 F N -0.815 119.115 119.950 -0.033 0.000 2.234 375 F HA -0.159 4.368 4.527 0.000 0.000 0.299 375 F C 1.945 177.612 175.800 -0.221 0.000 1.087 375 F CA 0.477 58.453 58.000 -0.041 0.000 1.340 375 F CB 0.080 39.140 39.000 0.101 0.000 1.031 375 F HN -0.096 nan 8.300 nan 0.000 0.500 376 V N -0.618 119.132 119.914 -0.273 0.000 2.323 376 V HA -0.224 3.896 4.120 0.000 0.000 0.244 376 V C 2.168 178.049 176.094 -0.354 0.000 1.041 376 V CA 1.993 63.973 62.300 -0.533 0.000 1.025 376 V CB -0.675 30.596 31.823 -0.921 0.000 0.656 376 V HN 0.183 nan 8.190 nan 0.000 0.451 377 E N -0.258 119.793 120.200 -0.249 0.000 2.160 377 E HA -0.201 4.150 4.350 0.000 0.000 0.195 377 E C 2.286 178.812 176.600 -0.124 0.000 0.991 377 E CA 1.111 57.413 56.400 -0.165 0.000 0.810 377 E CB -0.763 28.859 29.700 -0.129 0.000 0.742 377 E HN 0.764 nan 8.360 nan 0.000 0.466 378 A N 1.282 124.037 122.820 -0.110 0.000 1.841 378 A HA -0.107 4.213 4.320 0.000 0.000 0.214 378 A C 2.373 179.933 177.584 -0.040 0.000 1.195 378 A CA 1.780 53.779 52.037 -0.063 0.000 0.611 378 A CB -0.695 18.287 19.000 -0.030 0.000 0.835 378 A HN 0.577 nan 8.150 nan 0.000 0.443 379 I N -2.749 117.798 120.570 -0.038 0.000 2.676 379 I HA -0.047 4.123 4.170 0.000 0.000 0.259 379 I C 1.598 177.693 176.117 -0.035 0.000 1.194 379 I CA 1.518 62.804 61.300 -0.022 0.000 1.473 379 I CB -0.254 37.747 38.000 0.000 0.000 1.096 379 I HN 0.048 nan 8.210 nan 0.000 0.443 380 K N 1.416 121.770 120.400 -0.077 0.000 2.555 380 K HA 0.081 4.401 4.320 0.000 0.000 0.193 380 K C 0.425 177.006 176.600 -0.032 0.000 1.032 380 K CA 0.175 56.433 56.287 -0.048 0.000 1.004 380 K CB -0.039 32.417 32.500 -0.073 0.000 0.804 380 K HN 0.223 nan 8.250 nan 0.000 0.496 381 K N 1.140 121.520 120.400 -0.035 0.000 2.397 381 K HA -0.060 4.260 4.320 0.000 0.000 0.265 381 K C 1.115 177.706 176.600 -0.015 0.000 0.982 381 K CA 0.493 56.763 56.287 -0.027 0.000 0.931 381 K CB 0.550 33.032 32.500 -0.030 0.000 0.943 381 K HN 0.010 nan 8.250 nan 0.000 0.501 382 Q N 0.453 120.244 119.800 -0.014 0.000 2.137 382 Q HA -0.080 4.261 4.340 0.000 0.000 0.198 382 Q C 0.151 176.148 176.000 -0.005 0.000 0.960 382 Q CA 1.408 57.206 55.803 -0.008 0.000 0.847 382 Q CB -0.052 28.680 28.738 -0.009 0.000 0.915 382 Q HN 0.754 nan 8.270 nan 0.000 0.448 383 D N -2.278 118.118 120.400 -0.007 0.000 2.533 383 D HA 0.181 4.821 4.640 0.000 0.000 0.247 383 D C 0.264 176.561 176.300 -0.006 0.000 1.056 383 D CA -0.786 53.211 54.000 -0.005 0.000 1.054 383 D CB 0.476 41.272 40.800 -0.006 0.000 1.400 383 D HN -0.228 nan 8.370 nan 0.000 0.533 384 N N -0.536 118.162 118.700 -0.003 0.000 2.216 384 N HA -0.115 4.625 4.740 0.000 0.000 0.183 384 N C 1.006 176.510 175.510 -0.010 0.000 1.017 384 N CA 0.971 54.019 53.050 -0.003 0.000 0.861 384 N CB -0.219 38.269 38.487 0.001 0.000 0.986 384 N HN 0.353 nan 8.380 nan 0.000 0.428 385 N N -0.693 117.999 118.700 -0.012 0.000 2.188 385 N HA -0.062 4.678 4.740 0.000 0.000 0.184 385 N C 1.300 176.795 175.510 -0.024 0.000 1.018 385 N CA 1.261 54.300 53.050 -0.018 0.000 0.858 385 N CB -0.524 37.953 38.487 -0.017 0.000 0.989 385 N HN 0.293 nan 8.380 nan 0.000 0.426 386 T N 1.193 115.734 114.554 -0.022 0.000 2.812 386 T HA 0.025 4.375 4.350 0.000 0.000 0.264 386 T C 1.975 176.657 174.700 -0.030 0.000 1.042 386 T CA 0.620 62.703 62.100 -0.028 0.000 1.140 386 T CB 0.094 68.947 68.868 -0.026 0.000 0.870 386 T HN 0.232 nan 8.240 nan 0.000 0.445 387 R N 0.573 121.059 120.500 -0.023 0.000 2.115 387 R HA -0.084 4.256 4.340 0.000 0.000 0.239 387 R C 2.418 178.706 176.300 -0.021 0.000 1.133 387 R CA 1.617 57.706 56.100 -0.018 0.000 0.935 387 R CB -0.726 29.570 30.300 -0.007 0.000 0.853 387 R HN 0.366 nan 8.270 nan 0.000 0.433 388 I N 0.945 121.500 120.570 -0.026 0.000 2.091 388 I HA -0.318 3.853 4.170 0.000 0.000 0.239 388 I C 2.409 178.491 176.117 -0.059 0.000 1.061 388 I CA 1.424 62.700 61.300 -0.040 0.000 1.317 388 I CB -0.313 37.663 38.000 -0.040 0.000 1.031 388 I HN 0.202 nan 8.210 nan 0.000 0.401 389 E N 0.751 120.917 120.200 -0.055 0.000 2.077 389 E HA -0.194 4.156 4.350 0.000 0.000 0.193 389 E C 2.286 178.845 176.600 -0.069 0.000 0.989 389 E CA 1.433 57.795 56.400 -0.064 0.000 0.800 389 E CB -0.413 29.256 29.700 -0.053 0.000 0.746 389 E HN 0.540 nan 8.360 nan 0.000 0.452 390 A N 1.071 123.855 122.820 -0.061 0.000 1.902 390 A HA -0.135 4.185 4.320 0.000 0.000 0.217 390 A C 2.637 180.169 177.584 -0.086 0.000 1.181 390 A CA 1.493 53.486 52.037 -0.073 0.000 0.623 390 A CB -0.667 18.295 19.000 -0.064 0.000 0.818 390 A HN 0.139 nan 8.150 nan 0.000 0.443 391 V N 0.204 120.092 119.914 -0.043 0.000 2.307 391 V HA -0.246 3.874 4.120 0.000 0.000 0.245 391 V C 2.546 178.613 176.094 -0.045 0.000 1.045 391 V CA 2.317 64.630 62.300 0.021 0.000 1.024 391 V CB -0.615 31.268 31.823 0.099 0.000 0.651 391 V HN 0.702 nan 8.190 nan 0.000 0.449 392 K N -0.019 120.312 120.400 -0.115 0.000 2.063 392 K HA -0.244 4.076 4.320 0.000 0.000 0.208 392 K C 2.461 178.980 176.600 -0.134 0.000 1.048 392 K CA 1.951 58.130 56.287 -0.179 0.000 0.928 392 K CB -0.384 32.010 32.500 -0.176 0.000 0.713 392 K HN 0.393 nan 8.250 nan 0.000 0.442 393 S N 0.545 116.181 115.700 -0.107 0.000 2.383 393 S HA -0.114 4.356 4.470 0.000 0.000 0.229 393 S C 1.894 176.440 174.600 -0.089 0.000 1.030 393 S CA 1.207 59.353 58.200 -0.091 0.000 1.002 393 S CB -0.195 62.952 63.200 -0.088 0.000 0.829 393 S HN 0.359 nan 8.310 nan 0.000 0.467 394 L N 0.623 121.764 121.223 -0.137 0.000 2.109 394 L HA -0.008 4.332 4.340 0.000 0.000 0.207 394 L C 2.463 179.319 176.870 -0.023 0.000 1.086 394 L CA 0.702 55.442 54.840 -0.166 0.000 0.760 394 L CB -0.558 41.135 42.059 -0.610 0.000 0.910 394 L HN 0.204 nan 8.230 nan 0.000 0.437 395 V N -0.186 119.718 119.914 -0.018 0.000 2.332 395 V HA -0.341 3.779 4.120 0.000 0.000 0.248 395 V C 2.423 178.503 176.094 -0.023 0.000 1.055 395 V CA 1.790 64.085 62.300 -0.008 0.000 1.038 395 V CB -0.561 31.160 31.823 -0.170 0.000 0.651 395 V HN 0.509 nan 8.190 nan 0.000 0.450 396 Q N -0.508 119.269 119.800 -0.038 0.000 2.226 396 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 396 Q C 2.034 178.051 176.000 0.028 0.000 0.975 396 Q CA 1.218 57.011 55.803 -0.016 0.000 0.866 396 Q CB -0.122 28.596 28.738 -0.034 0.000 0.915 396 Q HN 0.602 nan 8.270 nan 0.000 0.440 397 K N -0.131 120.315 120.400 0.078 0.000 2.444 397 K HA 0.118 4.438 4.320 0.000 0.000 0.193 397 K C 0.141 176.893 176.600 0.254 0.000 1.024 397 K CA -0.115 56.274 56.287 0.170 0.000 1.077 397 K CB 0.300 32.922 32.500 0.203 0.000 0.833 397 K HN 0.136 nan 8.250 nan 0.000 0.517 398 L N 2.412 123.685 121.223 0.084 0.000 2.467 398 L HA 0.078 4.418 4.340 0.000 0.000 0.270 398 L C -2.072 174.794 176.870 -0.007 0.000 1.205 398 L CA -1.934 52.851 54.840 -0.091 0.000 0.828 398 L CB -0.085 41.875 42.059 -0.165 0.000 1.101 398 L HN -0.134 nan 8.230 nan 0.000 0.479 399 P HA 0.071 nan 4.420 nan 0.000 0.268 399 P C -2.135 175.121 177.300 -0.073 0.000 1.204 399 P CA -1.093 61.978 63.100 -0.049 0.000 0.768 399 P CB 0.178 31.823 31.700 -0.091 0.000 0.842 400 P HA -0.182 nan 4.420 nan 0.000 0.216 400 P C -1.316 175.961 177.300 -0.037 0.000 1.154 400 P CA 2.468 65.543 63.100 -0.041 0.000 0.865 400 P CB -1.527 30.151 31.700 -0.038 0.000 0.789 401 P HA -0.168 nan 4.420 nan 0.000 0.215 401 P C 1.130 178.449 177.300 0.031 0.000 1.157 401 P CA 1.627 64.721 63.100 -0.010 0.000 0.868 401 P CB -0.602 31.092 31.700 -0.010 0.000 0.788 402 N N -0.953 117.760 118.700 0.022 0.000 2.069 402 N HA -0.173 4.567 4.740 0.000 0.000 0.191 402 N C 1.872 177.366 175.510 -0.026 0.000 1.031 402 N CA 1.106 54.157 53.050 0.001 0.000 0.852 402 N CB -0.531 37.931 38.487 -0.042 0.000 1.018 402 N HN 0.040 nan 8.380 nan 0.000 0.423 403 R N 0.641 121.134 120.500 -0.013 0.000 2.066 403 R HA -0.094 4.246 4.340 0.000 0.000 0.232 403 R C 0.710 177.069 176.300 0.099 0.000 1.131 403 R CA 1.584 57.713 56.100 0.048 0.000 0.955 403 R CB -0.056 30.267 30.300 0.039 0.000 0.851 403 R HN 0.215 nan 8.270 nan 0.000 0.432 404 D N -0.556 119.879 120.400 0.059 0.000 2.224 404 D HA -0.074 4.566 4.640 0.000 0.000 0.205 404 D C 1.677 177.994 176.300 0.029 0.000 0.965 404 D CA 1.312 55.344 54.000 0.053 0.000 0.852 404 D CB -0.189 40.632 40.800 0.036 0.000 0.947 404 D HN 0.270 nan 8.370 nan 0.000 0.494 405 T N 0.750 115.326 114.554 0.036 0.000 2.777 405 T HA -0.069 4.281 4.350 0.000 0.000 0.266 405 T C 2.132 176.823 174.700 -0.016 0.000 1.040 405 T CA 0.713 62.838 62.100 0.043 0.000 1.141 405 T CB -0.070 68.877 68.868 0.132 0.000 0.868 405 T HN 0.124 nan 8.240 nan 0.000 0.444 406 M N 0.817 120.411 119.600 -0.009 0.000 2.080 406 M HA -0.157 4.323 4.480 0.000 0.000 0.260 406 M C 2.463 178.675 176.300 -0.145 0.000 1.068 406 M CA 1.709 57.020 55.300 0.019 0.000 1.109 406 M CB -0.363 32.352 32.600 0.192 0.000 1.342 406 M HN 0.145 nan 8.290 nan 0.000 0.405 407 K N 0.193 120.447 120.400 -0.243 0.000 2.009 407 K HA -0.172 4.148 4.320 0.000 0.000 0.210 407 K C 1.719 178.200 176.600 -0.199 0.000 1.049 407 K CA 1.670 57.679 56.287 -0.463 0.000 0.929 407 K CB -0.170 32.277 32.500 -0.088 0.000 0.714 407 K HN 0.118 nan 8.250 nan 0.000 0.440 408 V N 1.400 121.238 119.914 -0.126 0.000 2.295 408 V HA -0.251 3.869 4.120 0.000 0.000 0.246 408 V C 2.315 178.298 176.094 -0.185 0.000 1.049 408 V CA 1.768 63.996 62.300 -0.120 0.000 1.024 408 V CB -0.395 31.372 31.823 -0.094 0.000 0.648 408 V HN 0.396 nan 8.190 nan 0.000 0.447 409 L N -0.608 120.468 121.223 -0.245 0.000 2.005 409 L HA -0.093 4.247 4.340 0.000 0.000 0.207 409 L C 2.154 178.711 176.870 -0.522 0.000 1.072 409 L CA 2.057 56.665 54.840 -0.386 0.000 0.744 409 L CB -0.715 41.011 42.059 -0.555 0.000 0.895 409 L HN 0.270 nan 8.230 nan 0.000 0.433 410 F N -0.181 119.503 119.950 -0.442 0.000 2.234 410 F HA -0.065 4.462 4.527 0.000 0.000 0.299 410 F C 2.399 177.750 175.800 -0.748 0.000 1.087 410 F CA 1.115 58.822 58.000 -0.489 0.000 1.340 410 F CB -1.033 37.773 39.000 -0.324 0.000 1.031 410 F HN 0.230 nan 8.300 nan 0.000 0.500 411 G N -0.887 107.482 108.800 -0.717 0.000 2.446 411 G HA2 -0.368 3.592 3.960 0.000 0.000 0.217 411 G HA3 -0.368 3.592 3.960 0.000 0.000 0.217 411 G C 1.356 175.960 174.900 -0.493 0.000 1.168 411 G CA 1.426 45.928 45.100 -0.998 0.000 0.771 411 G HN 0.422 nan 8.290 nan 0.000 0.551 412 H N 0.722 119.557 119.070 -0.391 0.000 2.321 412 H HA 0.064 4.620 4.556 0.000 0.000 0.300 412 H C 2.441 177.606 175.328 -0.272 0.000 1.087 412 H CA 1.513 57.393 56.048 -0.279 0.000 1.319 412 H CB -0.406 29.209 29.762 -0.245 0.000 1.379 412 H HN 0.274 nan 8.280 nan 0.000 0.501 413 L N 0.296 121.171 121.223 -0.579 0.000 2.191 413 L HA -0.139 4.201 4.340 0.000 0.000 0.212 413 L C 2.685 179.343 176.870 -0.353 0.000 1.103 413 L CA 1.523 56.024 54.840 -0.565 0.000 0.769 413 L CB -0.793 40.919 42.059 -0.578 0.000 0.908 413 L HN 0.556 nan 8.230 nan 0.000 0.438 414 T N -2.717 111.639 114.554 -0.330 0.000 2.803 414 T HA -0.212 4.138 4.350 0.000 0.000 0.269 414 T C 1.737 176.334 174.700 -0.171 0.000 1.052 414 T CA 1.044 63.010 62.100 -0.223 0.000 1.136 414 T CB -0.224 68.488 68.868 -0.260 0.000 0.864 414 T HN 0.333 nan 8.240 nan 0.000 0.467 415 K N 0.393 120.669 120.400 -0.207 0.000 2.217 415 K HA 0.109 4.429 4.320 0.000 0.000 0.202 415 K C 2.110 178.637 176.600 -0.121 0.000 1.051 415 K CA 0.650 56.854 56.287 -0.138 0.000 0.952 415 K CB -0.152 32.280 32.500 -0.113 0.000 0.736 415 K HN 0.331 nan 8.250 nan 0.000 0.453 416 I N 0.860 121.326 120.570 -0.174 0.000 2.252 416 I HA -0.190 3.980 4.170 0.000 0.000 0.245 416 I C 2.302 178.391 176.117 -0.047 0.000 1.102 416 I CA 1.191 62.437 61.300 -0.091 0.000 1.385 416 I CB -0.871 37.083 38.000 -0.077 0.000 1.064 416 I HN -0.107 nan 8.210 nan 0.000 0.414 417 V N 1.481 121.357 119.914 -0.063 0.000 2.358 417 V HA -0.209 3.912 4.120 0.000 0.000 0.246 417 V C 2.856 178.939 176.094 -0.019 0.000 1.047 417 V CA 1.631 63.913 62.300 -0.029 0.000 1.035 417 V CB -1.152 30.653 31.823 -0.029 0.000 0.658 417 V HN 0.436 nan 8.190 nan 0.000 0.452 418 A N -0.622 122.180 122.820 -0.030 0.000 1.986 418 A HA -0.219 4.101 4.320 0.000 0.000 0.220 418 A C 2.026 179.604 177.584 -0.010 0.000 1.171 418 A CA 1.643 53.670 52.037 -0.018 0.000 0.640 418 A CB -0.312 18.673 19.000 -0.025 0.000 0.811 418 A HN 0.505 nan 8.150 nan 0.000 0.451 419 K N -0.500 119.893 120.400 -0.012 0.000 2.493 419 K HA 0.386 4.706 4.320 0.000 0.000 0.207 419 K C 1.545 178.149 176.600 0.006 0.000 1.033 419 K CA 0.471 56.757 56.287 -0.003 0.000 1.161 419 K CB 0.142 32.640 32.500 -0.004 0.000 0.873 419 K HN 0.411 nan 8.250 nan 0.000 0.491 420 A N 1.014 123.838 122.820 0.007 0.000 1.958 420 A HA -0.215 4.105 4.320 0.000 0.000 0.221 420 A C 2.229 179.823 177.584 0.016 0.000 1.178 420 A CA 1.944 53.990 52.037 0.015 0.000 0.642 420 A CB -0.367 18.641 19.000 0.014 0.000 0.816 420 A HN 0.224 nan 8.150 nan 0.000 0.453 421 S N -0.966 114.742 115.700 0.012 0.000 2.383 421 S HA -0.135 4.335 4.470 0.000 0.000 0.229 421 S C 2.131 176.739 174.600 0.013 0.000 1.030 421 S CA 1.708 59.915 58.200 0.012 0.000 1.002 421 S CB -0.117 63.089 63.200 0.009 0.000 0.829 421 S HN 0.638 nan 8.310 nan 0.000 0.467 422 K N 1.323 121.731 120.400 0.013 0.000 2.244 422 K HA 0.131 4.451 4.320 0.000 0.000 0.200 422 K C 1.518 178.131 176.600 0.021 0.000 1.052 422 K CA 0.922 57.218 56.287 0.014 0.000 0.980 422 K CB -0.393 32.113 32.500 0.010 0.000 0.838 422 K HN 0.793 nan 8.250 nan 0.000 0.481 423 N N 0.587 119.302 118.700 0.025 0.000 2.299 423 N HA 0.095 4.835 4.740 0.000 0.000 0.187 423 N C 0.589 176.125 175.510 0.043 0.000 1.099 423 N CA 0.318 53.391 53.050 0.038 0.000 0.867 423 N CB -0.258 38.255 38.487 0.044 0.000 0.974 423 N HN 0.218 nan 8.380 nan 0.000 0.477 424 L N -1.534 119.710 121.223 0.034 0.000 4.232 424 L HA -0.201 4.139 4.340 0.000 0.000 0.415 424 L C -0.421 176.472 176.870 0.039 0.000 1.168 424 L CA 0.415 55.274 54.840 0.032 0.000 0.966 424 L CB -1.715 40.361 42.059 0.029 0.000 2.052 424 L HN 0.278 nan 8.230 nan 0.000 0.887 425 M N -0.154 119.474 119.600 0.047 0.000 2.471 425 M HA 0.627 5.107 4.480 0.000 0.000 0.309 425 M C 0.687 177.012 176.300 0.042 0.000 1.186 425 M CA 0.205 55.539 55.300 0.056 0.000 1.008 425 M CB 1.732 34.382 32.600 0.083 0.000 1.551 425 M HN 0.292 nan 8.290 nan 0.000 0.477 426 S N -1.094 114.633 115.700 0.045 0.000 2.651 426 S HA 0.484 4.954 4.470 0.000 0.000 0.279 426 S C 0.550 175.174 174.600 0.040 0.000 1.148 426 S CA -0.556 57.665 58.200 0.036 0.000 0.837 426 S CB 1.165 64.385 63.200 0.033 0.000 1.138 426 S HN 0.632 nan 8.310 nan 0.000 0.478 427 T N 1.584 116.159 114.554 0.035 0.000 2.737 427 T HA -0.164 4.186 4.350 0.000 0.000 0.269 427 T C 1.612 176.345 174.700 0.056 0.000 1.040 427 T CA 2.278 64.404 62.100 0.043 0.000 1.142 427 T CB -0.501 68.390 68.868 0.039 0.000 0.861 427 T HN 0.622 nan 8.240 nan 0.000 0.456 428 Q N 1.084 120.913 119.800 0.048 0.000 2.049 428 Q HA -0.026 4.315 4.340 0.000 0.000 0.198 428 Q C 2.745 178.778 176.000 0.055 0.000 0.971 428 Q CA 1.686 57.519 55.803 0.049 0.000 0.833 428 Q CB -0.516 28.244 28.738 0.038 0.000 0.896 428 Q HN 0.692 nan 8.270 nan 0.000 0.434 429 S N -0.135 115.598 115.700 0.055 0.000 2.402 429 S HA -0.069 4.401 4.470 0.000 0.000 0.229 429 S C 1.905 176.556 174.600 0.084 0.000 1.021 429 S CA 0.711 58.946 58.200 0.059 0.000 0.974 429 S CB -0.415 62.818 63.200 0.054 0.000 0.800 429 S HN 0.279 nan 8.310 nan 0.000 0.484 430 L N 1.346 122.634 121.223 0.107 0.000 2.093 430 L HA 0.063 4.404 4.340 0.000 0.000 0.208 430 L C 2.979 179.972 176.870 0.205 0.000 1.085 430 L CA 1.104 56.049 54.840 0.175 0.000 0.755 430 L CB -1.087 41.042 42.059 0.116 0.000 0.904 430 L HN 0.534 nan 8.230 nan 0.000 0.435 431 G N 0.147 109.029 108.800 0.137 0.000 2.422 431 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 431 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 431 G C 1.585 176.543 174.900 0.096 0.000 1.146 431 G CA 0.545 45.722 45.100 0.129 0.000 0.769 431 G HN 0.278 nan 8.290 nan 0.000 0.547 432 I N 0.275 120.885 120.570 0.068 0.000 2.286 432 I HA -0.153 4.017 4.170 0.000 0.000 0.248 432 I C 2.699 178.816 176.117 -0.000 0.000 1.115 432 I CA 0.533 61.853 61.300 0.033 0.000 1.392 432 I CB -0.085 37.930 38.000 0.026 0.000 1.065 432 I HN 0.048 nan 8.210 nan 0.000 0.418 433 V N -0.058 119.845 119.914 -0.017 0.000 2.323 433 V HA -0.219 3.901 4.120 0.000 0.000 0.244 433 V C 1.950 177.879 176.094 -0.276 0.000 1.041 433 V CA 1.856 64.053 62.300 -0.171 0.000 1.025 433 V CB -0.518 31.162 31.823 -0.240 0.000 0.656 433 V HN 0.258 nan 8.190 nan 0.000 0.451 434 F N 0.692 120.605 119.950 -0.060 0.000 2.698 434 F HA 0.246 4.774 4.527 0.001 0.000 0.295 434 F C 2.233 177.983 175.800 -0.085 0.000 1.124 434 F CA 0.688 58.622 58.000 -0.110 0.000 1.426 434 F CB -0.621 38.257 39.000 -0.203 0.000 1.120 434 F HN 0.162 nan 8.300 nan 0.000 0.583 435 G N 1.665 110.515 108.800 0.082 0.000 2.511 435 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 435 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 435 G C -0.707 174.182 174.900 -0.019 0.000 1.218 435 G CA 0.873 45.983 45.100 0.016 0.000 0.788 435 G HN 0.191 nan 8.290 nan 0.000 0.560 436 P HA -0.009 nan 4.420 nan 0.000 0.217 436 P C 1.996 179.283 177.300 -0.021 0.000 1.150 436 P CA 1.685 64.772 63.100 -0.020 0.000 0.832 436 P CB -0.269 31.419 31.700 -0.019 0.000 0.787 437 T N -0.338 114.195 114.554 -0.034 0.000 2.788 437 T HA -0.059 4.291 4.350 0.000 0.000 0.268 437 T C 1.621 176.343 174.700 0.036 0.000 1.044 437 T CA 1.153 63.248 62.100 -0.009 0.000 1.139 437 T CB -0.620 68.193 68.868 -0.092 0.000 0.867 437 T HN 0.095 nan 8.240 nan 0.000 0.454 438 L N -0.964 120.276 121.223 0.027 0.000 2.515 438 L HA 0.297 4.637 4.340 0.000 0.000 0.223 438 L C 1.612 178.536 176.870 0.090 0.000 1.079 438 L CA 0.408 55.296 54.840 0.080 0.000 0.857 438 L CB 0.053 42.201 42.059 0.148 0.000 1.050 438 L HN 0.194 nan 8.230 nan 0.000 0.476 439 L N -1.658 119.520 121.223 -0.075 0.000 2.685 439 L HA 0.244 4.584 4.340 0.000 0.000 0.235 439 L C 0.826 177.615 176.870 -0.135 0.000 1.070 439 L CA 0.099 54.851 54.840 -0.146 0.000 0.888 439 L CB 0.191 42.088 42.059 -0.269 0.000 1.203 439 L HN -0.016 nan 8.230 nan 0.000 0.499 440 R N 0.026 120.482 120.500 -0.073 0.000 3.516 440 R HA -0.254 4.086 4.340 0.000 0.000 0.271 440 R C 1.238 177.512 176.300 -0.043 0.000 1.098 440 R CA 0.352 56.445 56.100 -0.012 0.000 0.732 440 R CB -1.816 28.527 30.300 0.072 0.000 1.152 440 R HN 0.438 nan 8.270 nan 0.000 0.455 441 A N 0.520 123.222 122.820 -0.197 0.000 2.066 441 A HA -0.146 4.174 4.320 0.000 0.000 0.218 441 A C 1.781 179.227 177.584 -0.230 0.000 1.157 441 A CA 1.455 53.221 52.037 -0.452 0.000 0.670 441 A CB -0.075 18.656 19.000 -0.448 0.000 0.804 441 A HN 0.525 nan 8.150 nan 0.000 0.453 442 E N 1.032 121.195 120.200 -0.061 0.000 2.160 442 E HA -0.197 4.153 4.350 0.000 0.000 0.195 442 E C 1.458 178.042 176.600 -0.027 0.000 0.991 442 E CA 1.429 57.833 56.400 0.007 0.000 0.810 442 E CB -0.380 29.330 29.700 0.016 0.000 0.742 442 E HN 0.577 nan 8.360 nan 0.000 0.466 443 N N 0.707 119.360 118.700 -0.078 0.000 2.244 443 N HA -0.072 4.668 4.740 0.000 0.000 0.183 443 N C 0.260 175.672 175.510 -0.162 0.000 1.016 443 N CA 0.696 53.686 53.050 -0.100 0.000 0.866 443 N CB -0.072 38.355 38.487 -0.099 0.000 0.980 443 N HN 0.176 nan 8.380 nan 0.000 0.430 444 E N 0.805 120.840 120.200 -0.275 0.000 2.418 444 E HA -0.006 4.344 4.350 0.000 0.000 0.261 444 E C 0.320 176.850 176.600 -0.118 0.000 1.070 444 E CA 0.153 56.368 56.400 -0.309 0.000 0.931 444 E CB 0.086 29.479 29.700 -0.511 0.000 0.954 444 E HN 0.285 nan 8.360 nan 0.000 0.439 445 T N -0.717 113.819 114.554 -0.029 0.000 2.901 445 T HA 0.520 4.871 4.350 0.000 0.000 0.301 445 T C 0.704 175.557 174.700 0.256 0.000 1.012 445 T CA -0.011 62.137 62.100 0.080 0.000 1.135 445 T CB 1.054 69.954 68.868 0.052 0.000 0.936 445 T HN 0.650 nan 8.240 nan 0.000 0.539 446 G N 2.170 111.118 108.800 0.247 0.000 2.260 446 G HA2 0.020 3.980 3.960 0.000 0.000 0.250 446 G HA3 0.020 3.980 3.960 0.000 0.000 0.250 446 G C -1.287 173.679 174.900 0.110 0.000 1.340 446 G CA -0.815 44.433 45.100 0.247 0.000 1.056 446 G HN 0.912 nan 8.290 nan 0.000 0.471 447 N N 0.711 119.347 118.700 -0.107 0.000 2.426 447 N HA 0.352 5.092 4.740 0.000 0.000 0.257 447 N C 1.379 176.774 175.510 -0.191 0.000 1.002 447 N CA -0.206 52.758 53.050 -0.143 0.000 0.942 447 N CB 1.332 39.714 38.487 -0.176 0.000 1.112 447 N HN 0.611 nan 8.380 nan 0.000 0.499 448 M N 3.571 123.157 119.600 -0.022 0.000 2.099 448 M HA -0.121 4.359 4.480 0.000 0.000 0.262 448 M C 1.790 178.080 176.300 -0.017 0.000 1.067 448 M CA 1.565 56.894 55.300 0.048 0.000 1.124 448 M CB -0.054 32.575 32.600 0.049 0.000 1.353 448 M HN 0.698 nan 8.290 nan 0.000 0.410 449 A N 0.698 123.482 122.820 -0.059 0.000 1.917 449 A HA -0.220 4.100 4.320 0.000 0.000 0.219 449 A C 1.959 179.455 177.584 -0.147 0.000 1.182 449 A CA 1.952 53.944 52.037 -0.076 0.000 0.633 449 A CB -1.131 17.827 19.000 -0.069 0.000 0.819 449 A HN 0.620 nan 8.150 nan 0.000 0.448 450 I N -1.547 118.866 120.570 -0.263 0.000 2.202 450 I HA -0.211 3.959 4.170 0.000 0.000 0.242 450 I C 2.410 178.137 176.117 -0.649 0.000 1.091 450 I CA 1.212 62.210 61.300 -0.503 0.000 1.368 450 I CB -0.535 37.110 38.000 -0.591 0.000 1.058 450 I HN 0.382 nan 8.210 nan 0.000 0.410 451 H N 0.281 119.206 119.070 -0.242 0.000 2.423 451 H HA -0.068 4.488 4.556 0.000 0.000 0.297 451 H C 2.319 177.696 175.328 0.082 0.000 1.075 451 H CA 1.296 57.366 56.048 0.037 0.000 1.342 451 H CB -0.261 29.591 29.762 0.149 0.000 1.395 451 H HN 0.364 nan 8.280 nan 0.000 0.530 452 M N -0.292 119.371 119.600 0.104 0.000 2.159 452 M HA -0.125 4.355 4.480 0.000 0.000 0.263 452 M C 2.433 178.774 176.300 0.070 0.000 1.063 452 M CA 0.987 56.333 55.300 0.076 0.000 1.110 452 M CB -0.044 32.575 32.600 0.031 0.000 1.374 452 M HN -0.004 nan 8.290 nan 0.000 0.411 453 V N -0.807 119.113 119.914 0.010 0.000 2.453 453 V HA -0.245 3.875 4.120 0.000 0.000 0.247 453 V C 2.140 178.333 176.094 0.164 0.000 1.048 453 V CA 1.524 63.846 62.300 0.036 0.000 1.049 453 V CB -0.870 30.934 31.823 -0.032 0.000 0.672 453 V HN 0.314 nan 8.190 nan 0.000 0.457 454 Y N 1.622 121.997 120.300 0.126 0.000 2.128 454 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 454 Y C 2.828 178.811 175.900 0.138 0.000 1.154 454 Y CA 1.669 59.852 58.100 0.139 0.000 1.149 454 Y CB -1.146 37.457 38.460 0.237 0.000 0.976 454 Y HN 0.514 nan 8.280 nan 0.000 0.505 455 Q N -0.477 119.534 119.800 0.350 0.000 2.123 455 Q HA -0.129 4.212 4.340 0.000 0.000 0.199 455 Q C 1.478 177.518 176.000 0.067 0.000 0.966 455 Q CA 1.462 57.374 55.803 0.182 0.000 0.845 455 Q CB -0.420 28.400 28.738 0.135 0.000 0.907 455 Q HN 0.265 nan 8.270 nan 0.000 0.439 456 N N 0.685 119.440 118.700 0.091 0.000 2.188 456 N HA -0.112 4.628 4.740 0.000 0.000 0.184 456 N C 1.808 177.359 175.510 0.068 0.000 1.018 456 N CA 1.220 54.312 53.050 0.069 0.000 0.858 456 N CB -0.131 38.394 38.487 0.064 0.000 0.989 456 N HN 0.286 nan 8.380 nan 0.000 0.426 457 Q N 0.502 120.353 119.800 0.084 0.000 2.119 457 Q HA 0.053 4.393 4.340 0.000 0.000 0.201 457 Q C 2.251 178.277 176.000 0.043 0.000 0.972 457 Q CA 0.611 56.457 55.803 0.071 0.000 0.847 457 Q CB -0.232 28.563 28.738 0.094 0.000 0.903 457 Q HN 0.462 nan 8.270 nan 0.000 0.433 458 I N 0.597 121.181 120.570 0.023 0.000 2.179 458 I HA -0.273 3.898 4.170 0.000 0.000 0.242 458 I C 2.324 178.402 176.117 -0.065 0.000 1.088 458 I CA 1.186 62.461 61.300 -0.042 0.000 1.357 458 I CB -0.399 37.508 38.000 -0.154 0.000 1.051 458 I HN 0.063 nan 8.210 nan 0.000 0.409 459 A N 0.154 122.954 122.820 -0.034 0.000 1.902 459 A HA -0.222 4.098 4.320 0.000 0.000 0.217 459 A C 2.230 179.884 177.584 0.116 0.000 1.181 459 A CA 1.625 53.728 52.037 0.111 0.000 0.623 459 A CB -0.577 18.528 19.000 0.175 0.000 0.818 459 A HN 0.436 nan 8.150 nan 0.000 0.443 460 E N -0.887 119.358 120.200 0.074 0.000 2.110 460 E HA -0.189 4.161 4.350 0.000 0.000 0.193 460 E C 1.926 178.546 176.600 0.033 0.000 0.988 460 E CA 1.200 57.638 56.400 0.063 0.000 0.804 460 E CB -0.214 29.519 29.700 0.054 0.000 0.745 460 E HN 0.508 nan 8.360 nan 0.000 0.458 461 L N 0.650 121.878 121.223 0.009 0.000 2.056 461 L HA -0.157 4.183 4.340 0.000 0.000 0.207 461 L C 2.172 179.019 176.870 -0.038 0.000 1.078 461 L CA 1.490 56.328 54.840 -0.004 0.000 0.749 461 L CB -0.178 41.883 42.059 0.002 0.000 0.901 461 L HN 0.133 nan 8.230 nan 0.000 0.433 462 M N -1.588 117.926 119.600 -0.143 0.000 2.213 462 M HA -0.159 4.321 4.480 0.000 0.000 0.263 462 M C 2.164 178.358 176.300 -0.176 0.000 1.062 462 M CA 1.336 56.446 55.300 -0.317 0.000 1.105 462 M CB -0.965 30.997 32.600 -1.063 0.000 1.385 462 M HN 0.325 nan 8.290 nan 0.000 0.417 463 L N 0.381 121.573 121.223 -0.051 0.000 2.084 463 L HA -0.043 4.297 4.340 0.000 0.000 0.202 463 L C 2.673 179.604 176.870 0.102 0.000 1.074 463 L CA 2.084 56.991 54.840 0.112 0.000 0.757 463 L CB -0.888 41.254 42.059 0.137 0.000 0.918 463 L HN 0.364 nan 8.230 nan 0.000 0.444 464 S N -1.662 114.080 115.700 0.069 0.000 2.461 464 S HA 0.000 4.470 4.470 0.000 0.000 0.228 464 S C 1.102 175.748 174.600 0.077 0.000 1.005 464 S CA 0.590 58.828 58.200 0.064 0.000 0.942 464 S CB -0.267 62.959 63.200 0.043 0.000 0.776 464 S HN 0.475 nan 8.310 nan 0.000 0.514 465 E N 0.285 120.533 120.200 0.079 0.000 2.736 465 E HA 0.211 4.561 4.350 0.000 0.000 0.208 465 E C 0.216 176.882 176.600 0.109 0.000 0.996 465 E CA -0.351 56.090 56.400 0.067 0.000 1.104 465 E CB -0.132 29.578 29.700 0.017 0.000 1.111 465 E HN 0.665 nan 8.360 nan 0.000 0.455 466 Y N 1.947 122.293 120.300 0.077 0.000 2.114 466 Y HA -0.329 4.221 4.550 0.000 0.000 0.282 466 Y C 2.082 178.103 175.900 0.203 0.000 1.165 466 Y CA 2.310 60.530 58.100 0.199 0.000 1.148 466 Y CB -0.095 38.439 38.460 0.124 0.000 0.972 466 Y HN -0.012 nan 8.280 nan 0.000 0.504 467 S N 0.229 115.948 115.700 0.031 0.000 2.368 467 S HA -0.184 4.286 4.470 0.000 0.000 0.225 467 S C 1.838 176.375 174.600 -0.105 0.000 1.030 467 S CA 1.696 59.849 58.200 -0.078 0.000 0.999 467 S CB -0.263 62.966 63.200 0.048 0.000 0.844 467 S HN 0.474 nan 8.310 nan 0.000 0.459 468 K N 0.380 120.742 120.400 -0.063 0.000 2.217 468 K HA 0.150 4.470 4.320 0.000 0.000 0.202 468 K C 1.836 178.352 176.600 -0.140 0.000 1.051 468 K CA 0.763 57.002 56.287 -0.079 0.000 0.952 468 K CB -0.136 32.335 32.500 -0.049 0.000 0.736 468 K HN 0.340 nan 8.250 nan 0.000 0.453 469 I N -0.673 119.781 120.570 -0.192 0.000 2.400 469 I HA -0.138 4.032 4.170 0.000 0.000 0.248 469 I C 1.310 177.088 176.117 -0.564 0.000 1.109 469 I CA 1.158 62.232 61.300 -0.377 0.000 1.425 469 I CB 0.168 37.891 38.000 -0.461 0.000 1.094 469 I HN 0.011 nan 8.210 nan 0.000 0.425 470 F N -0.053 119.701 119.950 -0.327 0.000 2.717 470 F HA 0.314 4.841 4.527 0.000 0.000 0.297 470 F C 1.588 177.202 175.800 -0.310 0.000 1.113 470 F CA -0.102 57.687 58.000 -0.352 0.000 1.319 470 F CB -0.171 38.492 39.000 -0.561 0.000 1.097 470 F HN -0.097 nan 8.300 nan 0.000 0.595 471 G N -0.483 108.218 108.800 -0.166 0.000 2.782 471 G HA2 0.632 4.592 3.960 0.000 0.000 0.201 471 G HA3 0.632 4.592 3.960 0.000 0.000 0.201 471 G C -0.370 174.482 174.900 -0.081 0.000 1.374 471 G CA 0.275 45.315 45.100 -0.099 0.000 1.039 471 G HN 0.297 nan 8.290 nan 0.000 0.576 472 S N 0.000 115.667 115.700 -0.055 0.000 2.498 472 S HA 0.000 4.470 4.470 0.000 0.000 0.327 472 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 472 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 472 S HN 0.000 nan 8.310 nan 0.000 0.517