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_B DATA FIRST_RESID 261 DATA SEQUENCE MRPSLKTLQE KGLIKDQIFG SHLHKVCERE NSTVPWFVKQ CIEAVEKRGL DATA SEQUENCE DVDGIYRVSG NLATIQKLRF IVNQEEKLNL DDSQWEDIHV VTGALKMFFR DATA SEQUENCE ELPEPLFPYS FFEQFVEAIK KQDNNTRIEA VKSLVQKLPP PNRDTMKVLF DATA SEQUENCE GHLTKIVAKA SKNLMSTQSL GIVFGPTLLR AENETGNMAI HMVYQNQIAE DATA SEQUENCE LMLSEYSKIF G 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 261 M HA 0.000 nan 4.480 nan 0.000 0.227 261 M C 0.000 176.302 176.300 0.003 0.000 1.140 261 M CA 0.000 55.301 55.300 0.001 0.000 0.988 261 M CB 0.000 32.601 32.600 0.001 0.000 1.302 262 R N 1.787 122.289 120.500 0.003 0.000 2.583 262 R HA 0.845 5.187 4.340 0.003 0.000 0.268 262 R C -1.610 174.695 176.300 0.008 0.000 1.101 262 R CA -0.775 55.328 56.100 0.005 0.000 1.180 262 R CB 0.644 30.946 30.300 0.004 0.000 1.128 262 R HN 0.639 nan 8.270 nan 0.000 0.568 263 P HA 0.120 nan 4.420 nan 0.000 0.276 263 P C -0.964 176.345 177.300 0.015 0.000 1.261 263 P CA -0.524 62.584 63.100 0.013 0.000 0.800 263 P CB 1.018 32.727 31.700 0.016 0.000 1.066 264 S N -0.330 115.379 115.700 0.015 0.000 2.730 264 S HA 0.190 4.662 4.470 0.003 0.000 0.284 264 S C 1.000 175.613 174.600 0.022 0.000 1.153 264 S CA -0.691 57.519 58.200 0.017 0.000 0.995 264 S CB 0.475 63.683 63.200 0.013 0.000 1.058 264 S HN 0.315 nan 8.310 nan 0.000 0.552 265 L N 1.101 122.338 121.223 0.023 0.000 2.141 265 L HA 0.109 4.451 4.340 0.003 0.000 0.209 265 L C 2.761 179.642 176.870 0.019 0.000 1.094 265 L CA 2.372 57.227 54.840 0.026 0.000 0.763 265 L CB -1.748 40.327 42.059 0.027 0.000 0.908 265 L HN 0.994 nan 8.230 nan 0.000 0.437 266 K N -1.108 119.301 120.400 0.015 0.000 1.965 266 K HA -0.185 4.137 4.320 0.003 0.000 0.218 266 K C 1.978 178.584 176.600 0.011 0.000 1.048 266 K CA 2.395 58.688 56.287 0.011 0.000 0.960 266 K CB -1.912 30.594 32.500 0.010 0.000 0.732 266 K HN 0.459 nan 8.250 nan 0.000 0.444 267 T N 1.540 116.101 114.554 0.012 0.000 2.624 267 T HA -0.210 4.142 4.350 0.003 0.000 0.266 267 T C 2.073 176.781 174.700 0.014 0.000 1.050 267 T CA 1.933 64.040 62.100 0.012 0.000 1.163 267 T CB -0.429 68.446 68.868 0.012 0.000 0.861 267 T HN 0.359 nan 8.240 nan 0.000 0.443 268 L N 0.223 121.457 121.223 0.019 0.000 2.141 268 L HA -0.108 4.234 4.340 0.003 0.000 0.209 268 L C 2.889 179.769 176.870 0.017 0.000 1.094 268 L CA 1.304 56.158 54.840 0.024 0.000 0.763 268 L CB -0.424 41.658 42.059 0.039 0.000 0.908 268 L HN 0.311 nan 8.230 nan 0.000 0.437 269 Q N -0.432 119.374 119.800 0.011 0.000 2.062 269 Q HA -0.171 4.171 4.340 0.003 0.000 0.196 269 Q C 2.106 178.106 176.000 0.001 0.000 0.967 269 Q CA 1.184 56.988 55.803 0.001 0.000 0.832 269 Q CB 0.046 28.784 28.738 -0.001 0.000 0.899 269 Q HN 0.461 nan 8.270 nan 0.000 0.442 270 E N 0.612 120.814 120.200 0.003 0.000 2.033 270 E HA -0.257 4.095 4.350 0.003 0.000 0.199 270 E C 2.142 178.743 176.600 0.003 0.000 1.011 270 E CA 1.738 58.140 56.400 0.003 0.000 0.815 270 E CB -0.219 29.484 29.700 0.004 0.000 0.755 270 E HN 0.281 nan 8.360 nan 0.000 0.451 271 K N 0.376 120.779 120.400 0.005 0.000 2.515 271 K HA 0.012 4.334 4.320 0.003 0.000 0.196 271 K C 1.572 178.175 176.600 0.004 0.000 1.038 271 K CA 1.216 57.507 56.287 0.006 0.000 0.967 271 K CB -0.910 31.595 32.500 0.009 0.000 0.780 271 K HN 0.439 nan 8.250 nan 0.000 0.483 272 G N -2.903 105.898 108.800 0.002 0.000 2.176 272 G HA2 -0.093 3.869 3.960 0.003 0.000 0.253 272 G HA3 -0.093 3.869 3.960 0.003 0.000 0.253 272 G C 1.528 176.426 174.900 -0.002 0.000 0.979 272 G CA 0.986 46.084 45.100 -0.004 0.000 0.641 272 G HN 1.426 nan 8.290 nan 0.000 0.530 273 L N -0.478 120.750 121.223 0.008 0.000 2.141 273 L HA 0.633 4.975 4.340 0.003 0.000 0.209 273 L C 1.505 178.387 176.870 0.020 0.000 1.094 273 L CA 2.127 56.979 54.840 0.021 0.000 0.763 273 L CB -0.377 41.702 42.059 0.032 0.000 0.908 273 L HN 0.509 nan 8.230 nan 0.000 0.437 274 I N 0.319 120.891 120.570 0.004 0.000 2.436 274 I HA 0.413 4.585 4.170 0.003 0.000 0.289 274 I C -0.532 175.541 176.117 -0.073 0.000 1.010 274 I CA -0.949 60.327 61.300 -0.040 0.000 1.098 274 I CB 1.828 39.829 38.000 0.001 0.000 1.266 274 I HN 0.426 nan 8.210 nan 0.000 0.434 275 K N 3.251 123.576 120.400 -0.126 0.000 2.270 275 K HA 0.574 4.896 4.320 0.003 0.000 0.255 275 K C -1.306 175.214 176.600 -0.133 0.000 0.936 275 K CA -0.751 55.476 56.287 -0.100 0.000 0.809 275 K CB 1.935 34.390 32.500 -0.075 0.000 1.131 275 K HN 0.286 nan 8.250 nan 0.000 0.427 276 D N 2.580 122.930 120.400 -0.083 0.000 3.163 276 D HA 0.063 4.705 4.640 0.003 0.000 0.284 276 D C 0.375 176.662 176.300 -0.021 0.000 1.368 276 D CA -0.038 53.923 54.000 -0.066 0.000 0.895 276 D CB 1.037 41.813 40.800 -0.039 0.000 1.061 276 D HN 0.586 nan 8.370 nan 0.000 0.496 277 Q N -0.088 119.698 119.800 -0.023 0.000 2.163 277 Q HA 0.149 4.491 4.340 0.003 0.000 0.198 277 Q C 1.472 177.497 176.000 0.041 0.000 0.954 277 Q CA 1.025 56.830 55.803 0.003 0.000 0.851 277 Q CB 0.324 29.055 28.738 -0.012 0.000 0.928 277 Q HN 0.427 nan 8.270 nan 0.000 0.459 278 I N -1.245 119.372 120.570 0.079 0.000 2.512 278 I HA 0.013 4.185 4.170 0.003 0.000 0.247 278 I C -0.038 176.167 176.117 0.146 0.000 1.094 278 I CA -0.019 61.362 61.300 0.135 0.000 1.427 278 I CB 0.175 38.261 38.000 0.143 0.000 1.149 278 I HN -0.014 nan 8.210 nan 0.000 0.438 279 F N 1.084 121.008 119.950 -0.043 0.000 2.384 279 F HA 0.442 4.971 4.527 0.004 0.000 0.338 279 F C 1.362 177.092 175.800 -0.117 0.000 1.103 279 F CA 0.168 58.112 58.000 -0.093 0.000 1.157 279 F CB 0.930 39.878 39.000 -0.086 0.000 1.167 279 F HN 0.216 nan 8.300 nan 0.000 0.529 280 G N 1.494 110.277 108.800 -0.027 0.000 2.179 280 G HA2 -0.263 3.699 3.960 0.003 0.000 0.260 280 G HA3 -0.263 3.699 3.960 0.003 0.000 0.260 280 G C 0.131 175.003 174.900 -0.046 0.000 0.977 280 G CA 0.156 45.236 45.100 -0.033 0.000 0.641 280 G HN 0.658 nan 8.290 nan 0.000 0.533 281 S N 0.460 116.120 115.700 -0.066 0.000 2.616 281 S HA 0.515 4.987 4.470 0.003 0.000 0.277 281 S C 0.183 174.759 174.600 -0.041 0.000 1.234 281 S CA -0.655 57.533 58.200 -0.020 0.000 1.028 281 S CB 1.149 64.357 63.200 0.013 0.000 0.988 281 S HN 0.388 nan 8.310 nan 0.000 0.522 282 H N 1.797 120.837 119.070 -0.050 0.000 2.897 282 H HA 0.033 4.591 4.556 0.003 0.000 0.347 282 H C 1.031 176.362 175.328 0.005 0.000 1.068 282 H CA -0.104 55.913 56.048 -0.052 0.000 1.426 282 H CB 0.591 30.315 29.762 -0.064 0.000 1.410 282 H HN 0.516 nan 8.280 nan 0.000 0.597 283 L N 5.392 126.479 121.223 -0.227 0.000 2.043 283 L HA -0.238 4.104 4.340 0.003 0.000 0.212 283 L C 2.123 179.186 176.870 0.322 0.000 1.075 283 L CA 1.890 56.762 54.840 0.053 0.000 0.752 283 L CB -0.744 41.341 42.059 0.043 0.000 0.891 283 L HN 0.719 nan 8.230 nan 0.000 0.432 284 H N -1.475 117.783 119.070 0.313 0.000 2.428 284 H HA -0.068 4.490 4.556 0.004 0.000 0.296 284 H C 1.897 177.304 175.328 0.131 0.000 1.062 284 H CA 0.707 56.885 56.048 0.215 0.000 1.350 284 H CB 0.225 30.113 29.762 0.211 0.000 1.403 284 H HN 0.278 nan 8.280 nan 0.000 0.533 285 K N 0.842 121.400 120.400 0.264 0.000 2.025 285 K HA -0.075 4.247 4.320 0.003 0.000 0.207 285 K C 2.333 179.000 176.600 0.111 0.000 1.049 285 K CA 0.625 56.998 56.287 0.143 0.000 0.933 285 K CB -0.418 32.149 32.500 0.112 0.000 0.714 285 K HN 0.082 nan 8.250 nan 0.000 0.438 286 V N 1.360 121.347 119.914 0.122 0.000 2.252 286 V HA -0.352 3.770 4.120 0.003 0.000 0.249 286 V C 2.614 178.767 176.094 0.098 0.000 1.056 286 V CA 1.839 64.205 62.300 0.110 0.000 1.022 286 V CB -0.566 31.345 31.823 0.145 0.000 0.641 286 V HN 0.332 nan 8.190 nan 0.000 0.445 287 C N -0.648 118.717 119.300 0.108 0.000 2.446 287 C HA -0.102 4.360 4.460 0.003 0.000 0.277 287 C C 2.799 177.818 174.990 0.048 0.000 1.275 287 C CA 1.098 60.160 59.018 0.074 0.000 1.727 287 C CB -0.740 27.034 27.740 0.057 0.000 2.010 287 C HN 0.674 nan 8.230 nan 0.000 0.486 288 E N 1.117 121.352 120.200 0.057 0.000 2.051 288 E HA -0.160 4.192 4.350 0.003 0.000 0.192 288 E C 2.327 178.941 176.600 0.024 0.000 0.991 288 E CA 1.409 57.832 56.400 0.039 0.000 0.799 288 E CB -0.242 29.490 29.700 0.052 0.000 0.748 288 E HN 0.464 nan 8.360 nan 0.000 0.449 289 R N 0.103 120.619 120.500 0.026 0.000 2.117 289 R HA -0.141 4.201 4.340 0.003 0.000 0.243 289 R C 1.889 178.181 176.300 -0.014 0.000 1.143 289 R CA 1.686 57.788 56.100 0.004 0.000 0.968 289 R CB -0.225 30.076 30.300 0.002 0.000 0.863 289 R HN 0.331 nan 8.270 nan 0.000 0.444 290 E N -0.140 120.057 120.200 -0.004 0.000 2.479 290 E HA 0.022 4.374 4.350 0.003 0.000 0.193 290 E C -0.208 176.387 176.600 -0.009 0.000 1.049 290 E CA -0.214 56.175 56.400 -0.020 0.000 0.870 290 E CB 0.067 29.771 29.700 0.008 0.000 0.944 290 E HN 0.293 nan 8.360 nan 0.000 0.492 291 N N 0.844 119.543 118.700 -0.001 0.000 2.708 291 N HA -0.179 4.563 4.740 0.003 0.000 0.249 291 N C -1.261 174.254 175.510 0.007 0.000 1.097 291 N CA 0.762 53.812 53.050 0.000 0.000 0.710 291 N CB -0.487 37.996 38.487 -0.007 0.000 1.032 291 N HN 0.252 nan 8.380 nan 0.000 0.551 292 S N -3.333 112.376 115.700 0.015 0.000 2.595 292 S HA 0.592 5.064 4.470 0.003 0.000 0.281 292 S C 0.893 175.502 174.600 0.015 0.000 1.117 292 S CA -0.114 58.097 58.200 0.020 0.000 0.873 292 S CB 1.842 65.065 63.200 0.038 0.000 1.108 292 S HN 0.207 nan 8.310 nan 0.000 0.477 293 T N -1.673 112.885 114.554 0.007 0.000 3.086 293 T HA 0.350 4.702 4.350 0.003 0.000 0.250 293 T C 0.103 174.809 174.700 0.011 0.000 1.074 293 T CA -0.052 62.046 62.100 -0.003 0.000 0.988 293 T CB -0.429 68.431 68.868 -0.013 0.000 0.988 293 T HN 0.583 nan 8.240 nan 0.000 0.530 294 V N 2.203 122.129 119.914 0.021 0.000 2.577 294 V HA 0.459 4.582 4.120 0.003 0.000 0.303 294 V C -2.787 173.327 176.094 0.033 0.000 1.042 294 V CA -2.581 59.731 62.300 0.021 0.000 0.872 294 V CB 2.055 33.872 31.823 -0.009 0.000 0.998 294 V HN 0.044 nan 8.190 nan 0.000 0.423 295 P HA -0.000 nan 4.420 nan 0.000 0.268 295 P C 0.253 177.567 177.300 0.024 0.000 1.204 295 P CA 0.081 63.209 63.100 0.047 0.000 0.768 295 P CB 0.512 32.204 31.700 -0.014 0.000 0.842 296 W N 5.357 126.602 121.300 -0.092 0.000 2.321 296 W HA -0.277 4.384 4.660 0.002 0.000 0.306 296 W C 1.691 178.131 176.519 -0.132 0.000 1.217 296 W CA 1.171 58.462 57.345 -0.089 0.000 1.257 296 W CB -0.826 28.610 29.460 -0.039 0.000 1.145 296 W HN 0.328 nan 8.180 nan 0.000 0.509 297 F N 0.617 120.357 119.950 -0.350 0.000 2.126 297 F HA -0.217 4.312 4.527 0.004 0.000 0.299 297 F C 2.178 177.564 175.800 -0.689 0.000 1.096 297 F CA 2.288 59.877 58.000 -0.684 0.000 1.255 297 F CB -0.985 37.665 39.000 -0.583 0.000 0.997 297 F HN -0.202 nan 8.300 nan 0.000 0.479 298 V N 0.483 119.956 119.914 -0.734 0.000 2.343 298 V HA -0.314 3.808 4.120 0.003 0.000 0.247 298 V C 2.381 178.168 176.094 -0.512 0.000 1.051 298 V CA 2.211 64.122 62.300 -0.649 0.000 1.036 298 V CB -0.648 30.924 31.823 -0.419 0.000 0.654 298 V HN 0.268 nan 8.190 nan 0.000 0.451 299 K N -0.568 119.578 120.400 -0.424 0.000 2.097 299 K HA -0.152 4.170 4.320 0.003 0.000 0.205 299 K C 2.322 178.660 176.600 -0.436 0.000 1.050 299 K CA 1.060 57.136 56.287 -0.351 0.000 0.938 299 K CB -0.170 32.194 32.500 -0.226 0.000 0.718 299 K HN 0.454 nan 8.250 nan 0.000 0.442 300 Q N 0.311 119.747 119.800 -0.607 0.000 2.046 300 Q HA -0.146 4.196 4.340 0.003 0.000 0.200 300 Q C 2.437 178.101 176.000 -0.560 0.000 0.975 300 Q CA 1.285 56.721 55.803 -0.612 0.000 0.836 300 Q CB -0.652 27.592 28.738 -0.822 0.000 0.896 300 Q HN 0.377 nan 8.270 nan 0.000 0.428 301 C N 0.804 119.681 119.300 -0.704 0.000 2.432 301 C HA -0.086 4.376 4.460 0.003 0.000 0.277 301 C C 2.820 177.563 174.990 -0.412 0.000 1.249 301 C CA 0.192 58.868 59.018 -0.569 0.000 1.725 301 C CB -1.140 26.207 27.740 -0.655 0.000 2.028 301 C HN 0.433 nan 8.230 nan 0.000 0.477 302 I N 1.463 121.752 120.570 -0.468 0.000 2.194 302 I HA -0.264 3.908 4.170 0.003 0.000 0.246 302 I C 2.957 178.821 176.117 -0.422 0.000 1.093 302 I CA 2.374 63.307 61.300 -0.613 0.000 1.355 302 I CB -0.836 36.806 38.000 -0.597 0.000 1.046 302 I HN 0.554 nan 8.210 nan 0.000 0.413 303 E N 0.976 120.985 120.200 -0.318 0.000 2.072 303 E HA -0.160 4.192 4.350 0.003 0.000 0.191 303 E C 2.280 178.782 176.600 -0.163 0.000 0.985 303 E CA 1.417 57.691 56.400 -0.211 0.000 0.801 303 E CB -0.815 28.767 29.700 -0.196 0.000 0.750 303 E HN 0.629 nan 8.360 nan 0.000 0.452 304 A N 0.337 123.043 122.820 -0.190 0.000 1.902 304 A HA 0.031 4.353 4.320 0.003 0.000 0.217 304 A C 2.714 180.236 177.584 -0.104 0.000 1.181 304 A CA 1.776 53.731 52.037 -0.138 0.000 0.623 304 A CB -0.470 18.437 19.000 -0.155 0.000 0.818 304 A HN 0.457 nan 8.150 nan 0.000 0.443 305 V N 0.206 120.055 119.914 -0.109 0.000 2.427 305 V HA -0.229 3.893 4.120 0.003 0.000 0.248 305 V C 2.337 178.463 176.094 0.053 0.000 1.051 305 V CA 2.100 64.388 62.300 -0.019 0.000 1.048 305 V CB -0.824 31.052 31.823 0.087 0.000 0.666 305 V HN 0.620 nan 8.190 nan 0.000 0.456 306 E N 0.022 120.253 120.200 0.052 0.000 2.150 306 E HA -0.237 4.115 4.350 0.003 0.000 0.193 306 E C 2.232 178.836 176.600 0.006 0.000 0.985 306 E CA 1.048 57.484 56.400 0.060 0.000 0.814 306 E CB -0.087 29.638 29.700 0.041 0.000 0.752 306 E HN 0.523 nan 8.360 nan 0.000 0.466 307 K N 1.144 121.530 120.400 -0.024 0.000 2.062 307 K HA -0.100 4.222 4.320 0.003 0.000 0.205 307 K C 1.639 178.224 176.600 -0.025 0.000 1.051 307 K CA 1.103 57.373 56.287 -0.028 0.000 0.941 307 K CB 0.250 32.726 32.500 -0.040 0.000 0.719 307 K HN 0.024 nan 8.250 nan 0.000 0.440 308 R N -2.079 118.401 120.500 -0.034 0.000 2.563 308 R HA 0.203 4.545 4.340 0.003 0.000 0.443 308 R C 0.720 176.984 176.300 -0.060 0.000 0.956 308 R CA 0.146 56.221 56.100 -0.041 0.000 1.141 308 R CB 0.714 30.989 30.300 -0.042 0.000 1.553 308 R HN 0.125 nan 8.270 nan 0.000 0.577 309 G N 0.494 109.263 108.800 -0.051 0.000 3.146 309 G HA2 0.142 4.104 3.960 0.003 0.000 0.238 309 G HA3 0.142 4.104 3.960 0.003 0.000 0.238 309 G C 1.051 175.933 174.900 -0.030 0.000 1.022 309 G CA -0.237 44.818 45.100 -0.076 0.000 0.880 309 G HN 0.078 nan 8.290 nan 0.000 0.533 310 L N 0.432 121.654 121.223 -0.002 0.000 2.217 310 L HA 0.089 4.431 4.340 0.003 0.000 0.211 310 L C 1.259 178.133 176.870 0.006 0.000 1.107 310 L CA 0.812 55.658 54.840 0.011 0.000 0.783 310 L CB 0.064 42.129 42.059 0.010 0.000 0.919 310 L HN 0.038 nan 8.230 nan 0.000 0.442 311 D N -0.640 119.760 120.400 -0.001 0.000 2.363 311 D HA 0.100 4.742 4.640 0.003 0.000 0.214 311 D C 0.344 176.649 176.300 0.008 0.000 1.093 311 D CA 0.233 54.235 54.000 0.004 0.000 0.837 311 D CB 0.750 41.550 40.800 -0.000 0.000 0.948 311 D HN 0.014 nan 8.370 nan 0.000 0.507 312 V N 2.211 122.126 119.914 0.003 0.000 2.461 312 V HA 0.028 4.150 4.120 0.003 0.000 0.275 312 V C 0.286 176.422 176.094 0.069 0.000 1.047 312 V CA -0.688 61.621 62.300 0.015 0.000 0.955 312 V CB 1.235 33.019 31.823 -0.065 0.000 0.988 312 V HN -0.053 nan 8.190 nan 0.000 0.471 313 D N 4.201 124.650 120.400 0.082 0.000 2.487 313 D HA 0.299 4.941 4.640 0.003 0.000 0.243 313 D C 1.220 177.585 176.300 0.109 0.000 1.154 313 D CA 1.627 55.674 54.000 0.079 0.000 0.876 313 D CB 0.833 41.668 40.800 0.058 0.000 1.161 313 D HN 0.990 nan 8.370 nan 0.000 0.478 314 G N 2.415 111.266 108.800 0.085 0.000 2.143 314 G HA2 -0.321 3.641 3.960 0.003 0.000 0.248 314 G HA3 -0.321 3.641 3.960 0.003 0.000 0.248 314 G C 0.515 175.484 174.900 0.115 0.000 0.991 314 G CA -0.145 44.995 45.100 0.067 0.000 0.689 314 G HN 0.567 nan 8.290 nan 0.000 0.522 315 I N -0.012 120.662 120.570 0.173 0.000 2.828 315 I HA 0.310 4.482 4.170 0.003 0.000 0.292 315 I C 1.377 177.603 176.117 0.182 0.000 1.206 315 I CA 1.263 62.648 61.300 0.142 0.000 1.420 315 I CB -0.397 37.631 38.000 0.046 0.000 1.368 315 I HN 0.505 nan 8.210 nan 0.000 0.556 316 Y N 2.745 123.147 120.300 0.171 0.000 4.174 316 Y HA -0.360 4.192 4.550 0.003 0.000 0.342 316 Y C 1.944 177.847 175.900 0.007 0.000 1.191 316 Y CA 1.461 59.626 58.100 0.109 0.000 1.799 316 Y CB -1.445 37.137 38.460 0.203 0.000 0.869 316 Y HN 0.641 nan 8.280 nan 0.000 0.417 317 R N 0.862 121.433 120.500 0.118 0.000 2.105 317 R HA 0.245 4.587 4.340 0.003 0.000 0.214 317 R C 0.436 176.710 176.300 -0.043 0.000 1.091 317 R CA 0.771 56.888 56.100 0.028 0.000 1.007 317 R CB 0.230 30.548 30.300 0.030 0.000 0.912 317 R HN 0.014 nan 8.270 nan 0.000 0.450 318 V N 1.692 121.533 119.914 -0.122 0.000 2.740 318 V HA 0.020 4.142 4.120 0.003 0.000 0.303 318 V C -0.027 175.932 176.094 -0.225 0.000 1.054 318 V CA 0.345 62.471 62.300 -0.290 0.000 1.106 318 V CB 1.589 32.968 31.823 -0.741 0.000 0.957 318 V HN 0.248 nan 8.190 nan 0.000 0.486 319 S N 2.958 118.559 115.700 -0.164 0.000 2.480 319 S HA 0.573 5.045 4.470 0.003 0.000 0.286 319 S C 0.473 175.053 174.600 -0.033 0.000 1.180 319 S CA -0.288 57.876 58.200 -0.060 0.000 1.075 319 S CB 1.457 64.637 63.200 -0.032 0.000 0.996 319 S HN 1.060 nan 8.310 nan 0.000 0.487 320 G N 2.002 110.834 108.800 0.054 0.000 2.599 320 G HA2 0.153 4.115 3.960 0.003 0.000 0.264 320 G HA3 0.153 4.115 3.960 0.003 0.000 0.264 320 G C 0.091 175.033 174.900 0.071 0.000 1.200 320 G CA -0.623 44.538 45.100 0.102 0.000 0.896 320 G HN 0.664 nan 8.290 nan 0.000 0.536 321 N N 0.389 119.135 118.700 0.077 0.000 2.414 321 N HA -0.068 4.674 4.740 0.003 0.000 0.268 321 N C 1.318 176.870 175.510 0.069 0.000 1.286 321 N CA -0.380 52.706 53.050 0.061 0.000 0.896 321 N CB 0.876 39.399 38.487 0.061 0.000 1.093 321 N HN 0.272 nan 8.380 nan 0.000 0.480 322 L N 5.823 127.077 121.223 0.051 0.000 2.093 322 L HA -0.050 4.292 4.340 0.003 0.000 0.208 322 L C 2.281 179.180 176.870 0.049 0.000 1.085 322 L CA 1.887 56.757 54.840 0.050 0.000 0.755 322 L CB -1.059 41.021 42.059 0.035 0.000 0.904 322 L HN 0.725 nan 8.230 nan 0.000 0.435 323 A N -1.579 121.264 122.820 0.039 0.000 1.917 323 A HA -0.252 4.070 4.320 0.003 0.000 0.219 323 A C 2.268 179.890 177.584 0.063 0.000 1.182 323 A CA 2.523 54.580 52.037 0.033 0.000 0.633 323 A CB -1.172 17.838 19.000 0.017 0.000 0.819 323 A HN 0.498 nan 8.150 nan 0.000 0.448 324 T N -0.002 114.608 114.554 0.095 0.000 2.857 324 T HA -0.013 4.339 4.350 0.003 0.000 0.266 324 T C 1.788 176.635 174.700 0.244 0.000 1.048 324 T CA 1.309 63.515 62.100 0.177 0.000 1.139 324 T CB -0.362 68.612 68.868 0.176 0.000 0.874 324 T HN 0.416 nan 8.240 nan 0.000 0.455 325 I N 1.168 121.833 120.570 0.159 0.000 2.226 325 I HA -0.202 3.970 4.170 0.003 0.000 0.245 325 I C 2.861 179.009 176.117 0.052 0.000 1.100 325 I CA 1.123 62.493 61.300 0.117 0.000 1.374 325 I CB -0.333 37.728 38.000 0.102 0.000 1.057 325 I HN 0.176 nan 8.210 nan 0.000 0.413 326 Q N 1.051 120.876 119.800 0.042 0.000 2.124 326 Q HA -0.244 4.098 4.340 0.003 0.000 0.202 326 Q C 2.169 178.194 176.000 0.040 0.000 0.977 326 Q CA 1.759 57.564 55.803 0.003 0.000 0.850 326 Q CB -0.320 28.422 28.738 0.006 0.000 0.901 326 Q HN 0.654 nan 8.270 nan 0.000 0.429 327 K N 0.348 120.809 120.400 0.102 0.000 2.167 327 K HA -0.032 4.291 4.320 0.003 0.000 0.203 327 K C 2.119 178.875 176.600 0.260 0.000 1.052 327 K CA 0.511 56.901 56.287 0.173 0.000 0.956 327 K CB -0.342 32.248 32.500 0.150 0.000 0.735 327 K HN 0.071 nan 8.250 nan 0.000 0.451 328 L N 1.532 122.874 121.223 0.199 0.000 2.012 328 L HA -0.165 4.177 4.340 0.003 0.000 0.210 328 L C 3.000 179.773 176.870 -0.163 0.000 1.073 328 L CA 1.539 56.294 54.840 -0.142 0.000 0.748 328 L CB -0.305 41.537 42.059 -0.362 0.000 0.891 328 L HN 0.324 nan 8.230 nan 0.000 0.431 329 R N -0.917 119.429 120.500 -0.258 0.000 2.105 329 R HA -0.268 4.074 4.340 0.003 0.000 0.239 329 R C 2.300 178.375 176.300 -0.375 0.000 1.135 329 R CA 2.123 57.826 56.100 -0.661 0.000 0.967 329 R CB -0.485 29.280 30.300 -0.892 0.000 0.861 329 R HN 0.376 nan 8.270 nan 0.000 0.442 330 F N 0.826 120.633 119.950 -0.238 0.000 2.128 330 F HA -0.065 4.464 4.527 0.003 0.000 0.295 330 F C 2.004 177.771 175.800 -0.054 0.000 1.100 330 F CA 1.309 59.234 58.000 -0.124 0.000 1.260 330 F CB -0.084 38.879 39.000 -0.062 0.000 1.009 330 F HN -0.049 nan 8.300 nan 0.000 0.476 331 I N -0.646 120.051 120.570 0.211 0.000 2.163 331 I HA -0.338 3.834 4.170 0.003 0.000 0.243 331 I C 2.241 178.383 176.117 0.042 0.000 1.085 331 I CA 1.266 62.662 61.300 0.159 0.000 1.347 331 I CB -0.576 37.566 38.000 0.236 0.000 1.044 331 I HN -0.012 nan 8.210 nan 0.000 0.408 332 V N 0.917 120.815 119.914 -0.027 0.000 2.261 332 V HA -0.290 3.832 4.120 0.003 0.000 0.246 332 V C 2.174 178.254 176.094 -0.023 0.000 1.047 332 V CA 2.036 64.326 62.300 -0.017 0.000 1.015 332 V CB -0.826 30.881 31.823 -0.193 0.000 0.642 332 V HN 0.441 nan 8.190 nan 0.000 0.446 333 N N 0.002 118.633 118.700 -0.115 0.000 2.149 333 N HA -0.159 4.583 4.740 0.003 0.000 0.188 333 N C 1.750 177.152 175.510 -0.181 0.000 1.019 333 N CA 1.019 53.982 53.050 -0.145 0.000 0.857 333 N CB -0.336 37.998 38.487 -0.256 0.000 0.997 333 N HN 0.433 nan 8.380 nan 0.000 0.426 334 Q N 0.968 120.631 119.800 -0.227 0.000 2.515 334 Q HA -0.006 4.336 4.340 0.003 0.000 0.214 334 Q C -0.472 175.494 176.000 -0.057 0.000 0.971 334 Q CA 0.073 55.782 55.803 -0.157 0.000 0.952 334 Q CB -0.327 28.342 28.738 -0.115 0.000 0.999 334 Q HN 0.443 nan 8.270 nan 0.000 0.524 335 E N 1.194 121.374 120.200 -0.033 0.000 2.202 335 E HA -0.228 4.124 4.350 0.003 0.000 0.214 335 E C -0.747 175.860 176.600 0.013 0.000 1.303 335 E CA 0.465 56.857 56.400 -0.013 0.000 0.714 335 E CB -0.940 28.723 29.700 -0.061 0.000 1.130 335 E HN 0.466 nan 8.360 nan 0.000 0.356 336 E N 0.143 120.381 120.200 0.062 0.000 2.345 336 E HA 0.390 4.742 4.350 0.003 0.000 0.259 336 E C 0.602 177.294 176.600 0.153 0.000 1.117 336 E CA -0.209 56.248 56.400 0.095 0.000 0.913 336 E CB 0.476 30.247 29.700 0.119 0.000 1.057 336 E HN 0.257 nan 8.360 nan 0.000 0.432 337 K N 1.755 122.243 120.400 0.146 0.000 2.419 337 K HA 0.081 4.403 4.320 0.003 0.000 0.282 337 K C -0.525 176.216 176.600 0.236 0.000 1.056 337 K CA 0.032 56.435 56.287 0.195 0.000 1.035 337 K CB -0.333 32.252 32.500 0.142 0.000 0.921 337 K HN 0.336 nan 8.250 nan 0.000 0.472 338 L N 2.421 123.821 121.223 0.296 0.000 2.289 338 L HA 0.503 4.845 4.340 0.003 0.000 0.285 338 L C -0.405 176.557 176.870 0.154 0.000 1.049 338 L CA -0.469 54.492 54.840 0.201 0.000 0.804 338 L CB 1.796 43.916 42.059 0.103 0.000 1.195 338 L HN 0.812 nan 8.230 nan 0.000 0.428 339 N N 4.495 123.306 118.700 0.186 0.000 2.540 339 N HA 0.241 4.983 4.740 0.003 0.000 0.275 339 N C 0.046 175.692 175.510 0.226 0.000 1.053 339 N CA -0.329 52.812 53.050 0.153 0.000 0.876 339 N CB 0.964 39.542 38.487 0.152 0.000 1.284 339 N HN 0.754 nan 8.380 nan 0.000 0.518 340 L N 1.292 122.568 121.223 0.089 0.000 2.610 340 L HA 0.092 4.434 4.340 0.003 0.000 0.232 340 L C 0.746 177.722 176.870 0.177 0.000 1.149 340 L CA 0.484 55.392 54.840 0.114 0.000 0.872 340 L CB 0.129 42.124 42.059 -0.106 0.000 0.992 340 L HN 0.431 nan 8.230 nan 0.000 0.447 341 D N -0.475 120.004 120.400 0.131 0.000 2.349 341 D HA -0.015 4.627 4.640 0.003 0.000 0.215 341 D C 0.180 176.537 176.300 0.096 0.000 1.016 341 D CA 0.390 54.444 54.000 0.090 0.000 0.870 341 D CB 0.141 40.970 40.800 0.048 0.000 0.917 341 D HN 0.279 nan 8.370 nan 0.000 0.524 342 D N 0.156 120.648 120.400 0.155 0.000 2.414 342 D HA -0.011 4.631 4.640 0.003 0.000 0.242 342 D C 1.194 177.455 176.300 -0.064 0.000 1.129 342 D CA 0.099 54.124 54.000 0.041 0.000 0.885 342 D CB 1.461 42.282 40.800 0.035 0.000 1.198 342 D HN -0.248 nan 8.370 nan 0.000 0.437 343 S N 1.212 116.845 115.700 -0.111 0.000 2.419 343 S HA -0.222 4.250 4.470 0.003 0.000 0.233 343 S C 1.670 176.143 174.600 -0.211 0.000 1.016 343 S CA 1.143 59.273 58.200 -0.116 0.000 0.974 343 S CB -0.057 63.086 63.200 -0.094 0.000 0.786 343 S HN 0.501 nan 8.310 nan 0.000 0.492 344 Q N -0.791 118.750 119.800 -0.431 0.000 2.217 344 Q HA -0.158 4.184 4.340 0.003 0.000 0.209 344 Q C 0.536 176.145 176.000 -0.652 0.000 0.988 344 Q CA 1.810 57.166 55.803 -0.746 0.000 0.878 344 Q CB -0.093 27.848 28.738 -1.328 0.000 0.909 344 Q HN 0.802 nan 8.270 nan 0.000 0.424 345 W N -1.184 120.118 121.300 0.003 0.000 3.067 345 W HA 0.304 4.965 4.660 0.003 0.000 0.417 345 W C 1.757 178.262 176.519 -0.022 0.000 1.029 345 W CA 0.078 57.422 57.345 -0.003 0.000 1.992 345 W CB -0.016 29.443 29.460 -0.001 0.000 1.122 345 W HN 0.147 nan 8.180 nan 0.000 0.681 346 E N 0.862 121.116 120.200 0.089 0.000 2.204 346 E HA -0.173 4.179 4.350 0.003 0.000 0.194 346 E C 0.596 177.212 176.600 0.027 0.000 0.989 346 E CA 1.254 57.679 56.400 0.041 0.000 0.824 346 E CB -0.220 29.478 29.700 -0.003 0.000 0.756 346 E HN 0.148 nan 8.360 nan 0.000 0.477 347 D N -0.418 120.011 120.400 0.049 0.000 2.336 347 D HA 0.136 4.778 4.640 0.003 0.000 0.249 347 D C 0.624 176.920 176.300 -0.006 0.000 1.213 347 D CA -0.574 53.441 54.000 0.025 0.000 0.870 347 D CB 0.790 41.636 40.800 0.077 0.000 1.076 347 D HN 0.122 nan 8.370 nan 0.000 0.483 348 I N 4.734 125.218 120.570 -0.143 0.000 2.756 348 I HA -0.197 3.975 4.170 0.003 0.000 0.262 348 I C 1.619 177.606 176.117 -0.216 0.000 1.225 348 I CA 1.163 62.343 61.300 -0.199 0.000 1.472 348 I CB -0.216 37.624 38.000 -0.266 0.000 1.094 348 I HN 0.496 nan 8.210 nan 0.000 0.454 349 H N -0.869 118.178 119.070 -0.039 0.000 2.495 349 H HA 0.063 4.621 4.556 0.004 0.000 0.287 349 H C 2.393 177.718 175.328 -0.006 0.000 1.033 349 H CA 1.281 57.300 56.048 -0.048 0.000 1.307 349 H CB -0.283 29.462 29.762 -0.028 0.000 1.401 349 H HN 0.236 nan 8.280 nan 0.000 0.555 350 V N 0.494 120.488 119.914 0.134 0.000 2.427 350 V HA -0.175 3.947 4.120 0.003 0.000 0.248 350 V C 2.641 178.787 176.094 0.086 0.000 1.051 350 V CA 1.085 63.468 62.300 0.138 0.000 1.048 350 V CB -0.455 31.495 31.823 0.211 0.000 0.666 350 V HN 0.184 nan 8.190 nan 0.000 0.456 351 V N 0.754 120.681 119.914 0.021 0.000 2.379 351 V HA -0.214 3.908 4.120 0.003 0.000 0.245 351 V C 2.827 178.897 176.094 -0.040 0.000 1.044 351 V CA 2.381 64.648 62.300 -0.056 0.000 1.036 351 V CB -1.065 30.685 31.823 -0.121 0.000 0.664 351 V HN 0.819 nan 8.190 nan 0.000 0.453 352 T N -1.013 113.501 114.554 -0.066 0.000 2.777 352 T HA -0.095 4.257 4.350 0.003 0.000 0.266 352 T C 2.011 176.789 174.700 0.130 0.000 1.040 352 T CA 1.584 63.654 62.100 -0.050 0.000 1.141 352 T CB -0.859 67.763 68.868 -0.410 0.000 0.868 352 T HN 0.448 nan 8.240 nan 0.000 0.444 353 G N 1.187 110.053 108.800 0.110 0.000 2.422 353 G HA2 0.055 4.017 3.960 0.003 0.000 0.218 353 G HA3 0.055 4.017 3.960 0.003 0.000 0.218 353 G C 1.901 176.925 174.900 0.206 0.000 1.146 353 G CA 0.855 46.041 45.100 0.143 0.000 0.769 353 G HN 0.773 nan 8.290 nan 0.000 0.547 354 A N 0.206 123.160 122.820 0.224 0.000 1.929 354 A HA 0.161 4.483 4.320 0.003 0.000 0.216 354 A C 2.306 180.185 177.584 0.492 0.000 1.176 354 A CA 1.489 53.753 52.037 0.378 0.000 0.628 354 A CB -0.364 18.864 19.000 0.380 0.000 0.816 354 A HN 0.386 nan 8.150 nan 0.000 0.444 355 L N 0.031 121.427 121.223 0.288 0.000 2.017 355 L HA -0.113 4.229 4.340 0.003 0.000 0.208 355 L C 2.182 179.315 176.870 0.438 0.000 1.073 355 L CA 2.119 57.108 54.840 0.249 0.000 0.745 355 L CB -0.586 41.590 42.059 0.195 0.000 0.894 355 L HN 0.331 nan 8.230 nan 0.000 0.432 356 K N -1.095 119.553 120.400 0.414 0.000 2.057 356 K HA -0.220 4.102 4.320 0.003 0.000 0.207 356 K C 2.147 178.949 176.600 0.337 0.000 1.049 356 K CA 1.940 58.448 56.287 0.368 0.000 0.931 356 K CB -0.321 32.283 32.500 0.174 0.000 0.714 356 K HN 0.380 nan 8.250 nan 0.000 0.440 357 M N 0.400 120.199 119.600 0.331 0.000 2.080 357 M HA -0.212 4.270 4.480 0.003 0.000 0.260 357 M C 2.040 178.546 176.300 0.343 0.000 1.068 357 M CA 1.598 57.102 55.300 0.340 0.000 1.109 357 M CB -0.205 32.635 32.600 0.400 0.000 1.342 357 M HN 0.108 nan 8.290 nan 0.000 0.405 358 F N 0.644 120.666 119.950 0.120 0.000 2.063 358 F HA -0.299 4.231 4.527 0.004 0.000 0.298 358 F C 1.513 177.137 175.800 -0.293 0.000 1.109 358 F CA 2.099 59.833 58.000 -0.444 0.000 1.212 358 F CB -0.633 37.969 39.000 -0.663 0.000 0.973 358 F HN 0.118 nan 8.300 nan 0.000 0.480 359 F N 0.297 120.307 119.950 0.100 0.000 2.186 359 F HA -0.095 4.433 4.527 0.003 0.000 0.299 359 F C 2.503 178.265 175.800 -0.063 0.000 1.090 359 F CA 1.362 59.360 58.000 -0.003 0.000 1.307 359 F CB -0.508 38.576 39.000 0.141 0.000 1.019 359 F HN -0.188 nan 8.300 nan 0.000 0.489 360 R N -0.054 120.542 120.500 0.161 0.000 2.148 360 R HA -0.155 4.187 4.340 0.003 0.000 0.227 360 R C 1.806 178.123 176.300 0.029 0.000 1.103 360 R CA 1.303 57.458 56.100 0.092 0.000 0.983 360 R CB -0.333 30.030 30.300 0.106 0.000 0.874 360 R HN 0.341 nan 8.270 nan 0.000 0.451 361 E N 0.503 120.693 120.200 -0.016 0.000 2.474 361 E HA 0.055 4.407 4.350 0.003 0.000 0.194 361 E C -0.246 176.265 176.600 -0.148 0.000 1.041 361 E CA -0.211 56.167 56.400 -0.036 0.000 0.874 361 E CB 0.302 30.045 29.700 0.071 0.000 0.914 361 E HN 0.159 nan 8.360 nan 0.000 0.498 362 L N 2.306 123.369 121.223 -0.267 0.000 2.525 362 L HA -0.008 4.334 4.340 0.003 0.000 0.278 362 L C -1.399 175.385 176.870 -0.144 0.000 1.218 362 L CA -0.999 53.663 54.840 -0.296 0.000 0.878 362 L CB 0.274 42.130 42.059 -0.339 0.000 1.127 362 L HN 0.057 nan 8.230 nan 0.000 0.492 363 P HA -0.114 nan 4.420 nan 0.000 0.220 363 P C 0.175 177.495 177.300 0.033 0.000 1.148 363 P CA 1.236 64.336 63.100 0.001 0.000 0.803 363 P CB 0.333 32.066 31.700 0.056 0.000 0.782 364 E N -0.260 119.915 120.200 -0.041 0.000 2.238 364 E HA 0.321 4.673 4.350 0.003 0.000 0.267 364 E C -2.544 173.954 176.600 -0.171 0.000 0.887 364 E CA -2.815 53.552 56.400 -0.056 0.000 0.769 364 E CB 2.438 32.152 29.700 0.024 0.000 1.187 364 E HN -0.055 nan 8.360 nan 0.000 0.416 365 P HA -0.015 nan 4.420 nan 0.000 0.272 365 P C 0.860 178.114 177.300 -0.076 0.000 1.230 365 P CA -0.255 62.744 63.100 -0.168 0.000 0.788 365 P CB 0.804 32.327 31.700 -0.295 0.000 0.949 366 L N 1.465 122.724 121.223 0.060 0.000 2.081 366 L HA -0.041 4.301 4.340 0.003 0.000 0.212 366 L C 0.658 177.527 176.870 -0.002 0.000 1.080 366 L CA 1.654 56.539 54.840 0.075 0.000 0.754 366 L CB -0.992 41.142 42.059 0.126 0.000 0.893 366 L HN 0.147 nan 8.230 nan 0.000 0.433 367 F N 1.591 121.487 119.950 -0.089 0.000 2.413 367 F HA 0.364 4.893 4.527 0.004 0.000 0.359 367 F C -1.829 173.931 175.800 -0.067 0.000 1.122 367 F CA -2.811 55.142 58.000 -0.078 0.000 1.160 367 F CB -0.365 38.558 39.000 -0.129 0.000 1.146 367 F HN -0.028 nan 8.300 nan 0.000 0.514 368 P HA -0.027 nan 4.420 nan 0.000 0.269 368 P C 0.241 177.720 177.300 0.299 0.000 1.209 368 P CA 0.058 63.253 63.100 0.158 0.000 0.776 368 P CB 0.473 32.332 31.700 0.265 0.000 0.876 369 Y N 0.719 121.190 120.300 0.285 0.000 2.333 369 Y HA -0.197 4.355 4.550 0.004 0.000 0.290 369 Y C 2.532 178.622 175.900 0.318 0.000 1.144 369 Y CA 1.922 60.176 58.100 0.256 0.000 1.228 369 Y CB -1.369 37.169 38.460 0.130 0.000 0.985 369 Y HN 0.363 nan 8.280 nan 0.000 0.542 370 S N -1.046 114.932 115.700 0.463 0.000 2.442 370 S HA -0.180 4.292 4.470 0.003 0.000 0.236 370 S C 1.591 176.349 174.600 0.264 0.000 1.007 370 S CA 1.079 59.471 58.200 0.319 0.000 0.965 370 S CB -0.902 62.443 63.200 0.242 0.000 0.773 370 S HN 0.307 nan 8.310 nan 0.000 0.504 371 F N 0.165 120.298 119.950 0.304 0.000 2.754 371 F HA 0.377 4.906 4.527 0.004 0.000 0.297 371 F C 1.654 177.725 175.800 0.451 0.000 1.122 371 F CA -1.091 57.096 58.000 0.311 0.000 1.400 371 F CB -0.513 38.740 39.000 0.422 0.000 1.117 371 F HN 0.184 nan 8.300 nan 0.000 0.587 372 F N 1.683 121.938 119.950 0.508 0.000 2.095 372 F HA -0.238 4.291 4.527 0.003 0.000 0.298 372 F C 2.524 178.484 175.800 0.266 0.000 1.104 372 F CA 2.085 60.336 58.000 0.418 0.000 1.232 372 F CB -0.578 38.628 39.000 0.343 0.000 0.987 372 F HN 0.102 nan 8.300 nan 0.000 0.475 373 E N -0.502 119.760 120.200 0.103 0.000 2.130 373 E HA -0.310 4.043 4.350 0.003 0.000 0.196 373 E C 1.979 178.491 176.600 -0.146 0.000 0.998 373 E CA 1.679 58.034 56.400 -0.075 0.000 0.806 373 E CB -0.055 29.659 29.700 0.023 0.000 0.738 373 E HN 0.491 nan 8.360 nan 0.000 0.459 374 Q N -0.452 119.294 119.800 -0.091 0.000 2.096 374 Q HA -0.001 4.341 4.340 0.003 0.000 0.197 374 Q C 1.812 177.710 176.000 -0.169 0.000 0.964 374 Q CA 1.297 57.004 55.803 -0.160 0.000 0.838 374 Q CB -0.305 28.296 28.738 -0.229 0.000 0.906 374 Q HN 0.323 nan 8.270 nan 0.000 0.444 375 F N -0.476 119.449 119.950 -0.042 0.000 2.126 375 F HA -0.248 4.281 4.527 0.003 0.000 0.299 375 F C 2.092 177.758 175.800 -0.224 0.000 1.096 375 F CA 0.815 58.783 58.000 -0.053 0.000 1.255 375 F CB -0.254 38.792 39.000 0.076 0.000 0.997 375 F HN -0.091 nan 8.300 nan 0.000 0.479 376 V N -0.181 119.570 119.914 -0.272 0.000 2.237 376 V HA -0.302 3.820 4.120 0.003 0.000 0.245 376 V C 2.184 178.074 176.094 -0.341 0.000 1.046 376 V CA 2.045 64.035 62.300 -0.518 0.000 1.007 376 V CB -0.702 30.537 31.823 -0.973 0.000 0.638 376 V HN 0.294 nan 8.190 nan 0.000 0.445 377 E N -0.013 120.029 120.200 -0.264 0.000 2.108 377 E HA -0.351 4.001 4.350 0.003 0.000 0.203 377 E C 2.296 178.820 176.600 -0.128 0.000 1.022 377 E CA 1.754 58.051 56.400 -0.172 0.000 0.823 377 E CB -0.346 29.270 29.700 -0.140 0.000 0.744 377 E HN 0.598 nan 8.360 nan 0.000 0.456 378 A N 1.247 124.001 122.820 -0.110 0.000 1.851 378 A HA -0.225 4.097 4.320 0.003 0.000 0.216 378 A C 2.247 179.803 177.584 -0.047 0.000 1.195 378 A CA 2.094 54.090 52.037 -0.069 0.000 0.622 378 A CB -0.928 18.049 19.000 -0.039 0.000 0.831 378 A HN 0.426 nan 8.150 nan 0.000 0.444 379 I N -3.350 117.194 120.570 -0.042 0.000 2.676 379 I HA -0.049 4.123 4.170 0.003 0.000 0.259 379 I C 1.787 177.881 176.117 -0.039 0.000 1.194 379 I CA 1.532 62.817 61.300 -0.025 0.000 1.473 379 I CB -0.284 37.713 38.000 -0.005 0.000 1.096 379 I HN 0.052 nan 8.210 nan 0.000 0.443 380 K N 1.537 121.889 120.400 -0.080 0.000 2.515 380 K HA 0.030 4.352 4.320 0.003 0.000 0.196 380 K C 0.549 177.124 176.600 -0.040 0.000 1.038 380 K CA 0.309 56.560 56.287 -0.061 0.000 0.967 380 K CB -0.006 32.434 32.500 -0.099 0.000 0.780 380 K HN 0.296 nan 8.250 nan 0.000 0.483 381 K N 0.892 121.267 120.400 -0.041 0.000 2.285 381 K HA -0.080 4.242 4.320 0.003 0.000 0.255 381 K C 1.209 177.797 176.600 -0.020 0.000 1.000 381 K CA 0.595 56.862 56.287 -0.032 0.000 0.887 381 K CB 0.462 32.941 32.500 -0.034 0.000 0.997 381 K HN 0.025 nan 8.250 nan 0.000 0.510 382 Q N 0.180 119.969 119.800 -0.017 0.000 2.259 382 Q HA -0.005 4.337 4.340 0.003 0.000 0.201 382 Q C -0.096 175.899 176.000 -0.008 0.000 0.938 382 Q CA 0.926 56.722 55.803 -0.011 0.000 0.872 382 Q CB 0.072 28.803 28.738 -0.011 0.000 0.971 382 Q HN 0.718 nan 8.270 nan 0.000 0.494 383 D N -1.676 118.718 120.400 -0.011 0.000 2.350 383 D HA 0.162 4.804 4.640 0.003 0.000 0.238 383 D C 0.081 176.375 176.300 -0.010 0.000 0.989 383 D CA -0.770 53.225 54.000 -0.008 0.000 0.921 383 D CB 0.785 41.579 40.800 -0.009 0.000 1.297 383 D HN -0.209 nan 8.370 nan 0.000 0.490 384 N N 0.508 119.204 118.700 -0.007 0.000 2.443 384 N HA -0.143 4.599 4.740 0.003 0.000 0.184 384 N C 0.923 176.425 175.510 -0.013 0.000 1.037 384 N CA 0.797 53.842 53.050 -0.007 0.000 0.896 384 N CB -0.091 38.395 38.487 -0.002 0.000 0.959 384 N HN 0.379 nan 8.380 nan 0.000 0.442 385 N N -0.906 117.785 118.700 -0.015 0.000 2.207 385 N HA -0.036 4.706 4.740 0.003 0.000 0.182 385 N C 1.114 176.608 175.510 -0.027 0.000 1.020 385 N CA 1.420 54.458 53.050 -0.021 0.000 0.858 385 N CB -0.227 38.249 38.487 -0.018 0.000 0.991 385 N HN 0.305 nan 8.380 nan 0.000 0.427 386 T N 0.994 115.533 114.554 -0.026 0.000 2.788 386 T HA -0.036 4.316 4.350 0.003 0.000 0.268 386 T C 1.984 176.663 174.700 -0.035 0.000 1.044 386 T CA 0.779 62.860 62.100 -0.032 0.000 1.139 386 T CB -0.012 68.838 68.868 -0.030 0.000 0.867 386 T HN 0.234 nan 8.240 nan 0.000 0.454 387 R N 0.443 120.926 120.500 -0.029 0.000 2.083 387 R HA 0.001 4.343 4.340 0.003 0.000 0.237 387 R C 2.481 178.764 176.300 -0.029 0.000 1.137 387 R CA 1.441 57.527 56.100 -0.025 0.000 0.951 387 R CB -0.589 29.703 30.300 -0.014 0.000 0.851 387 R HN 0.386 nan 8.270 nan 0.000 0.434 388 I N 0.774 121.324 120.570 -0.034 0.000 2.179 388 I HA -0.257 3.915 4.170 0.003 0.000 0.242 388 I C 2.316 178.393 176.117 -0.067 0.000 1.088 388 I CA 1.249 62.520 61.300 -0.049 0.000 1.357 388 I CB -0.180 37.792 38.000 -0.047 0.000 1.051 388 I HN 0.122 nan 8.210 nan 0.000 0.409 389 E N 0.723 120.887 120.200 -0.061 0.000 2.106 389 E HA -0.135 4.217 4.350 0.003 0.000 0.192 389 E C 2.323 178.878 176.600 -0.075 0.000 0.984 389 E CA 1.322 57.681 56.400 -0.069 0.000 0.806 389 E CB -0.293 29.373 29.700 -0.056 0.000 0.750 389 E HN 0.489 nan 8.360 nan 0.000 0.458 390 A N 0.822 123.601 122.820 -0.069 0.000 1.969 390 A HA -0.100 4.222 4.320 0.003 0.000 0.218 390 A C 2.533 180.056 177.584 -0.101 0.000 1.169 390 A CA 1.151 53.138 52.037 -0.083 0.000 0.635 390 A CB -0.365 18.589 19.000 -0.077 0.000 0.810 390 A HN 0.128 nan 8.150 nan 0.000 0.445 391 V N -0.077 119.797 119.914 -0.067 0.000 2.407 391 V HA -0.187 3.935 4.120 0.003 0.000 0.245 391 V C 2.439 178.482 176.094 -0.085 0.000 1.041 391 V CA 2.058 64.343 62.300 -0.025 0.000 1.040 391 V CB -0.588 31.270 31.823 0.059 0.000 0.671 391 V HN 0.640 nan 8.190 nan 0.000 0.455 392 K N 0.323 120.642 120.400 -0.136 0.000 2.044 392 K HA -0.222 4.101 4.320 0.003 0.000 0.210 392 K C 2.383 178.904 176.600 -0.132 0.000 1.049 392 K CA 2.042 58.220 56.287 -0.181 0.000 0.927 392 K CB -0.244 32.159 32.500 -0.161 0.000 0.713 392 K HN 0.438 nan 8.250 nan 0.000 0.443 393 S N 1.250 116.887 115.700 -0.105 0.000 2.353 393 S HA -0.155 4.317 4.470 0.003 0.000 0.222 393 S C 1.894 176.451 174.600 -0.071 0.000 1.035 393 S CA 1.415 59.565 58.200 -0.084 0.000 1.025 393 S CB -0.296 62.853 63.200 -0.084 0.000 0.902 393 S HN 0.272 nan 8.310 nan 0.000 0.440 394 L N 1.033 122.186 121.223 -0.117 0.000 2.042 394 L HA -0.104 4.238 4.340 0.003 0.000 0.210 394 L C 2.344 179.221 176.870 0.012 0.000 1.076 394 L CA 0.914 55.693 54.840 -0.102 0.000 0.749 394 L CB -0.606 41.162 42.059 -0.486 0.000 0.893 394 L HN 0.207 nan 8.230 nan 0.000 0.432 395 V N -0.555 119.339 119.914 -0.033 0.000 2.407 395 V HA -0.308 3.814 4.120 0.003 0.000 0.248 395 V C 2.357 178.435 176.094 -0.027 0.000 1.055 395 V CA 1.612 63.895 62.300 -0.029 0.000 1.049 395 V CB -0.475 31.233 31.823 -0.191 0.000 0.662 395 V HN 0.512 nan 8.190 nan 0.000 0.455 396 Q N -0.474 119.306 119.800 -0.033 0.000 2.291 396 Q HA -0.177 4.165 4.340 0.003 0.000 0.206 396 Q C 2.004 178.027 176.000 0.038 0.000 0.976 396 Q CA 1.121 56.919 55.803 -0.009 0.000 0.875 396 Q CB -0.085 28.638 28.738 -0.026 0.000 0.927 396 Q HN 0.596 nan 8.270 nan 0.000 0.450 397 K N -0.189 120.269 120.400 0.098 0.000 2.393 397 K HA 0.120 4.442 4.320 0.003 0.000 0.193 397 K C 0.116 176.862 176.600 0.243 0.000 1.026 397 K CA -0.117 56.288 56.287 0.197 0.000 1.064 397 K CB 0.347 33.011 32.500 0.273 0.000 0.833 397 K HN 0.113 nan 8.250 nan 0.000 0.521 398 L N 2.485 123.731 121.223 0.038 0.000 2.467 398 L HA 0.082 4.424 4.340 0.003 0.000 0.270 398 L C -2.084 174.770 176.870 -0.026 0.000 1.205 398 L CA -1.944 52.794 54.840 -0.170 0.000 0.828 398 L CB -0.041 41.873 42.059 -0.241 0.000 1.101 398 L HN -0.128 nan 8.230 nan 0.000 0.479 399 P HA 0.062 nan 4.420 nan 0.000 0.269 399 P C -2.170 175.089 177.300 -0.068 0.000 1.209 399 P CA -1.100 61.996 63.100 -0.006 0.000 0.776 399 P CB 0.113 31.838 31.700 0.042 0.000 0.876 400 P HA -0.111 nan 4.420 nan 0.000 0.216 400 P C -1.352 175.905 177.300 -0.071 0.000 1.150 400 P CA 2.113 65.180 63.100 -0.056 0.000 0.837 400 P CB -1.493 30.180 31.700 -0.045 0.000 0.786 401 P HA -0.193 nan 4.420 nan 0.000 0.216 401 P C 1.052 178.340 177.300 -0.020 0.000 1.153 401 P CA 1.680 64.723 63.100 -0.096 0.000 0.858 401 P CB -0.585 30.989 31.700 -0.209 0.000 0.789 402 N N -1.235 117.452 118.700 -0.021 0.000 2.135 402 N HA -0.100 4.642 4.740 0.003 0.000 0.186 402 N C 1.843 177.330 175.510 -0.038 0.000 1.027 402 N CA 0.760 53.799 53.050 -0.019 0.000 0.849 402 N CB -0.563 37.894 38.487 -0.051 0.000 1.002 402 N HN 0.010 nan 8.380 nan 0.000 0.425 403 R N 0.935 121.423 120.500 -0.020 0.000 2.080 403 R HA -0.149 4.193 4.340 0.003 0.000 0.236 403 R C 0.756 177.106 176.300 0.085 0.000 1.137 403 R CA 1.873 58.013 56.100 0.067 0.000 0.943 403 R CB -0.166 30.175 30.300 0.067 0.000 0.846 403 R HN 0.182 nan 8.270 nan 0.000 0.431 404 D N -0.674 119.746 120.400 0.034 0.000 2.178 404 D HA -0.085 4.557 4.640 0.003 0.000 0.202 404 D C 1.742 178.035 176.300 -0.011 0.000 0.974 404 D CA 1.527 55.536 54.000 0.014 0.000 0.841 404 D CB -0.251 40.553 40.800 0.007 0.000 0.953 404 D HN 0.296 nan 8.370 nan 0.000 0.478 405 T N 0.443 115.002 114.554 0.008 0.000 2.857 405 T HA -0.025 4.327 4.350 0.003 0.000 0.266 405 T C 2.102 176.785 174.700 -0.028 0.000 1.048 405 T CA 0.627 62.743 62.100 0.026 0.000 1.139 405 T CB -0.050 68.892 68.868 0.122 0.000 0.874 405 T HN 0.113 nan 8.240 nan 0.000 0.455 406 M N 0.851 120.434 119.600 -0.028 0.000 2.080 406 M HA -0.120 4.362 4.480 0.003 0.000 0.260 406 M C 2.437 178.637 176.300 -0.166 0.000 1.068 406 M CA 1.616 56.923 55.300 0.011 0.000 1.109 406 M CB -0.321 32.372 32.600 0.156 0.000 1.342 406 M HN 0.120 nan 8.290 nan 0.000 0.405 407 K N 0.320 120.495 120.400 -0.375 0.000 2.026 407 K HA -0.150 4.172 4.320 0.003 0.000 0.208 407 K C 1.703 178.146 176.600 -0.262 0.000 1.048 407 K CA 1.533 57.419 56.287 -0.667 0.000 0.929 407 K CB -0.090 32.207 32.500 -0.338 0.000 0.713 407 K HN 0.126 nan 8.250 nan 0.000 0.439 408 V N 1.624 121.441 119.914 -0.162 0.000 2.295 408 V HA -0.257 3.865 4.120 0.003 0.000 0.246 408 V C 2.337 178.323 176.094 -0.179 0.000 1.049 408 V CA 1.675 63.895 62.300 -0.133 0.000 1.024 408 V CB -0.465 31.299 31.823 -0.099 0.000 0.648 408 V HN 0.372 nan 8.190 nan 0.000 0.447 409 L N -0.405 120.680 121.223 -0.230 0.000 1.976 409 L HA -0.101 4.241 4.340 0.003 0.000 0.209 409 L C 2.203 178.781 176.870 -0.487 0.000 1.071 409 L CA 2.069 56.688 54.840 -0.369 0.000 0.746 409 L CB -0.792 40.926 42.059 -0.568 0.000 0.890 409 L HN 0.258 nan 8.230 nan 0.000 0.432 410 F N -0.100 119.623 119.950 -0.377 0.000 2.216 410 F HA -0.114 4.414 4.527 0.002 0.000 0.300 410 F C 2.391 177.830 175.800 -0.602 0.000 1.085 410 F CA 1.231 59.002 58.000 -0.383 0.000 1.326 410 F CB -1.055 37.853 39.000 -0.154 0.000 1.027 410 F HN 0.250 nan 8.300 nan 0.000 0.497 411 G N -1.070 107.355 108.800 -0.625 0.000 2.421 411 G HA2 -0.360 3.602 3.960 0.003 0.000 0.216 411 G HA3 -0.360 3.602 3.960 0.003 0.000 0.216 411 G C 1.346 175.963 174.900 -0.472 0.000 1.171 411 G CA 1.354 45.865 45.100 -0.981 0.000 0.775 411 G HN 0.431 nan 8.290 nan 0.000 0.543 412 H N 0.717 119.562 119.070 -0.375 0.000 2.353 412 H HA 0.067 4.624 4.556 0.002 0.000 0.300 412 H C 2.405 177.578 175.328 -0.258 0.000 1.090 412 H CA 1.442 57.330 56.048 -0.267 0.000 1.327 412 H CB -0.360 29.261 29.762 -0.235 0.000 1.383 412 H HN 0.279 nan 8.280 nan 0.000 0.508 413 L N 0.227 121.126 121.223 -0.540 0.000 2.201 413 L HA -0.118 4.224 4.340 0.003 0.000 0.212 413 L C 2.656 179.335 176.870 -0.318 0.000 1.105 413 L CA 1.480 56.003 54.840 -0.529 0.000 0.775 413 L CB -0.771 40.959 42.059 -0.548 0.000 0.913 413 L HN 0.543 nan 8.230 nan 0.000 0.440 414 T N -2.766 111.615 114.554 -0.290 0.000 2.881 414 T HA -0.178 4.174 4.350 0.003 0.000 0.270 414 T C 1.726 176.331 174.700 -0.158 0.000 1.068 414 T CA 0.922 62.907 62.100 -0.192 0.000 1.131 414 T CB -0.167 68.572 68.868 -0.215 0.000 0.871 414 T HN 0.330 nan 8.240 nan 0.000 0.479 415 K N 0.408 120.689 120.400 -0.198 0.000 2.217 415 K HA 0.111 4.433 4.320 0.003 0.000 0.202 415 K C 2.068 178.595 176.600 -0.121 0.000 1.051 415 K CA 0.658 56.865 56.287 -0.134 0.000 0.952 415 K CB -0.140 32.293 32.500 -0.112 0.000 0.736 415 K HN 0.313 nan 8.250 nan 0.000 0.453 416 I N 0.953 121.418 120.570 -0.176 0.000 2.202 416 I HA -0.192 3.980 4.170 0.003 0.000 0.242 416 I C 2.311 178.401 176.117 -0.044 0.000 1.091 416 I CA 1.219 62.463 61.300 -0.093 0.000 1.368 416 I CB -1.015 36.938 38.000 -0.078 0.000 1.058 416 I HN -0.112 nan 8.210 nan 0.000 0.410 417 V N 1.539 121.420 119.914 -0.055 0.000 2.343 417 V HA -0.211 3.911 4.120 0.003 0.000 0.247 417 V C 2.845 178.931 176.094 -0.013 0.000 1.051 417 V CA 1.636 63.924 62.300 -0.020 0.000 1.036 417 V CB -1.210 30.603 31.823 -0.016 0.000 0.654 417 V HN 0.446 nan 8.190 nan 0.000 0.451 418 A N -0.613 122.192 122.820 -0.025 0.000 2.024 418 A HA -0.183 4.139 4.320 0.003 0.000 0.220 418 A C 1.988 179.567 177.584 -0.007 0.000 1.164 418 A CA 1.470 53.499 52.037 -0.014 0.000 0.643 418 A CB -0.261 18.727 19.000 -0.020 0.000 0.806 418 A HN 0.444 nan 8.150 nan 0.000 0.451 419 K N -0.340 120.054 120.400 -0.009 0.000 2.446 419 K HA 0.386 4.708 4.320 0.003 0.000 0.203 419 K C 1.621 178.226 176.600 0.009 0.000 1.027 419 K CA 0.602 56.888 56.287 -0.000 0.000 1.166 419 K CB -0.102 32.397 32.500 -0.002 0.000 0.869 419 K HN 0.406 nan 8.250 nan 0.000 0.504 420 A N 1.114 123.940 122.820 0.010 0.000 1.958 420 A HA -0.216 4.106 4.320 0.003 0.000 0.221 420 A C 2.294 179.890 177.584 0.019 0.000 1.178 420 A CA 2.090 54.138 52.037 0.018 0.000 0.642 420 A CB -0.436 18.575 19.000 0.018 0.000 0.816 420 A HN 0.239 nan 8.150 nan 0.000 0.453 421 S N -0.800 114.909 115.700 0.014 0.000 2.400 421 S HA -0.152 4.320 4.470 0.003 0.000 0.232 421 S C 1.898 176.506 174.600 0.015 0.000 1.025 421 S CA 1.786 59.995 58.200 0.014 0.000 0.993 421 S CB -0.149 63.058 63.200 0.011 0.000 0.808 421 S HN 0.697 nan 8.310 nan 0.000 0.478 422 K N 0.784 121.193 120.400 0.015 0.000 2.244 422 K HA 0.078 4.400 4.320 0.003 0.000 0.200 422 K C 1.485 178.098 176.600 0.022 0.000 1.052 422 K CA 0.986 57.282 56.287 0.016 0.000 0.980 422 K CB -0.025 32.481 32.500 0.011 0.000 0.838 422 K HN 0.390 nan 8.250 nan 0.000 0.481 423 N N 0.616 119.332 118.700 0.028 0.000 2.325 423 N HA 0.019 4.761 4.740 0.003 0.000 0.182 423 N C 0.415 175.953 175.510 0.047 0.000 1.088 423 N CA 0.118 53.193 53.050 0.041 0.000 0.879 423 N CB -0.107 38.409 38.487 0.048 0.000 0.983 423 N HN 0.056 nan 8.380 nan 0.000 0.471 424 L N -1.567 119.679 121.223 0.037 0.000 4.291 424 L HA -0.196 4.146 4.340 0.003 0.000 0.413 424 L C -0.457 176.438 176.870 0.042 0.000 1.162 424 L CA 0.393 55.254 54.840 0.035 0.000 0.961 424 L CB -1.589 40.489 42.059 0.032 0.000 2.095 424 L HN 0.263 nan 8.230 nan 0.000 0.838 425 M N -0.262 119.368 119.600 0.051 0.000 2.471 425 M HA 0.660 5.142 4.480 0.003 0.000 0.309 425 M C 0.641 176.969 176.300 0.048 0.000 1.186 425 M CA 0.131 55.468 55.300 0.061 0.000 1.008 425 M CB 1.710 34.363 32.600 0.089 0.000 1.551 425 M HN 0.270 nan 8.290 nan 0.000 0.477 426 S N -1.120 114.612 115.700 0.052 0.000 2.651 426 S HA 0.491 4.963 4.470 0.003 0.000 0.279 426 S C 0.531 175.162 174.600 0.051 0.000 1.148 426 S CA -0.583 57.643 58.200 0.043 0.000 0.837 426 S CB 1.145 64.368 63.200 0.039 0.000 1.138 426 S HN 0.630 nan 8.310 nan 0.000 0.478 427 T N 1.587 116.168 114.554 0.046 0.000 2.737 427 T HA -0.167 4.185 4.350 0.003 0.000 0.269 427 T C 1.604 176.345 174.700 0.068 0.000 1.040 427 T CA 2.265 64.399 62.100 0.056 0.000 1.142 427 T CB -0.500 68.398 68.868 0.050 0.000 0.861 427 T HN 0.617 nan 8.240 nan 0.000 0.456 428 Q N 1.144 120.979 119.800 0.057 0.000 2.046 428 Q HA -0.026 4.316 4.340 0.003 0.000 0.200 428 Q C 2.744 178.781 176.000 0.063 0.000 0.975 428 Q CA 1.709 57.546 55.803 0.056 0.000 0.836 428 Q CB -0.528 28.236 28.738 0.044 0.000 0.896 428 Q HN 0.697 nan 8.270 nan 0.000 0.428 429 S N -0.075 115.662 115.700 0.063 0.000 2.406 429 S HA -0.048 4.424 4.470 0.003 0.000 0.228 429 S C 1.915 176.571 174.600 0.093 0.000 1.020 429 S CA 0.694 58.934 58.200 0.065 0.000 0.965 429 S CB -0.426 62.809 63.200 0.058 0.000 0.798 429 S HN 0.252 nan 8.310 nan 0.000 0.488 430 L N 1.486 122.782 121.223 0.122 0.000 2.093 430 L HA 0.056 4.398 4.340 0.003 0.000 0.208 430 L C 2.955 179.969 176.870 0.241 0.000 1.085 430 L CA 1.085 56.048 54.840 0.205 0.000 0.755 430 L CB -1.127 41.026 42.059 0.156 0.000 0.904 430 L HN 0.516 nan 8.230 nan 0.000 0.435 431 G N 0.309 109.206 108.800 0.161 0.000 2.422 431 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 431 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 431 G C 1.587 176.551 174.900 0.106 0.000 1.146 431 G CA 0.609 45.797 45.100 0.146 0.000 0.769 431 G HN 0.282 nan 8.290 nan 0.000 0.547 432 I N 0.316 120.930 120.570 0.074 0.000 2.286 432 I HA -0.155 4.017 4.170 0.003 0.000 0.248 432 I C 2.676 178.793 176.117 0.000 0.000 1.115 432 I CA 0.480 61.802 61.300 0.037 0.000 1.392 432 I CB -0.037 37.980 38.000 0.028 0.000 1.065 432 I HN 0.053 nan 8.210 nan 0.000 0.418 433 V N -0.207 119.695 119.914 -0.021 0.000 2.346 433 V HA -0.204 3.918 4.120 0.003 0.000 0.244 433 V C 1.913 177.833 176.094 -0.290 0.000 1.037 433 V CA 1.821 64.007 62.300 -0.191 0.000 1.029 433 V CB -0.519 31.120 31.823 -0.308 0.000 0.663 433 V HN 0.260 nan 8.190 nan 0.000 0.454 434 F N 0.722 120.645 119.950 -0.046 0.000 2.754 434 F HA 0.259 4.789 4.527 0.005 0.000 0.297 434 F C 2.226 177.981 175.800 -0.074 0.000 1.122 434 F CA 0.652 58.595 58.000 -0.095 0.000 1.400 434 F CB -0.594 38.299 39.000 -0.178 0.000 1.117 434 F HN 0.161 nan 8.300 nan 0.000 0.587 435 G N 1.780 110.635 108.800 0.092 0.000 2.587 435 G HA2 -0.235 3.727 3.960 0.003 0.000 0.217 435 G HA3 -0.235 3.727 3.960 0.003 0.000 0.217 435 G C -0.718 174.174 174.900 -0.014 0.000 1.240 435 G CA 0.914 46.026 45.100 0.020 0.000 0.794 435 G HN 0.184 nan 8.290 nan 0.000 0.580 436 P HA 0.004 nan 4.420 nan 0.000 0.217 436 P C 1.994 179.288 177.300 -0.010 0.000 1.150 436 P CA 1.663 64.756 63.100 -0.012 0.000 0.832 436 P CB -0.253 31.441 31.700 -0.010 0.000 0.787 437 T N -0.310 114.233 114.554 -0.018 0.000 2.788 437 T HA -0.074 4.278 4.350 0.003 0.000 0.268 437 T C 1.590 176.323 174.700 0.055 0.000 1.044 437 T CA 1.200 63.308 62.100 0.014 0.000 1.139 437 T CB -0.628 68.211 68.868 -0.047 0.000 0.867 437 T HN 0.104 nan 8.240 nan 0.000 0.454 438 L N -1.096 120.149 121.223 0.037 0.000 2.515 438 L HA 0.309 4.651 4.340 0.003 0.000 0.223 438 L C 1.669 178.572 176.870 0.056 0.000 1.079 438 L CA 0.320 55.209 54.840 0.083 0.000 0.857 438 L CB 0.056 42.205 42.059 0.151 0.000 1.050 438 L HN 0.178 nan 8.230 nan 0.000 0.476 439 L N -1.605 119.555 121.223 -0.105 0.000 2.547 439 L HA 0.249 4.591 4.340 0.003 0.000 0.218 439 L C 1.186 177.974 176.870 -0.137 0.000 1.048 439 L CA 0.134 54.869 54.840 -0.175 0.000 0.859 439 L CB 0.162 42.051 42.059 -0.284 0.000 1.128 439 L HN 0.063 nan 8.230 nan 0.000 0.483 440 R N 0.320 120.778 120.500 -0.070 0.000 3.531 440 R HA -0.226 4.116 4.340 0.003 0.000 0.280 440 R C 0.615 176.927 176.300 0.020 0.000 1.130 440 R CA 0.379 56.479 56.100 -0.000 0.000 0.757 440 R CB -1.242 29.076 30.300 0.030 0.000 1.218 440 R HN 0.396 nan 8.270 nan 0.000 0.454 441 A N -0.079 122.660 122.820 -0.134 0.000 2.251 441 A HA 0.048 4.370 4.320 0.003 0.000 0.209 441 A C 1.386 178.835 177.584 -0.226 0.000 1.187 441 A CA 0.580 52.394 52.037 -0.371 0.000 0.823 441 A CB 0.056 18.602 19.000 -0.756 0.000 0.846 441 A HN 0.560 nan 8.150 nan 0.000 0.486 442 E N 0.194 120.352 120.200 -0.070 0.000 2.204 442 E HA -0.155 4.197 4.350 0.003 0.000 0.195 442 E C 1.566 178.158 176.600 -0.013 0.000 0.990 442 E CA 1.331 57.731 56.400 -0.001 0.000 0.821 442 E CB -0.145 29.562 29.700 0.012 0.000 0.750 442 E HN 0.555 nan 8.360 nan 0.000 0.477 443 N N 0.080 118.734 118.700 -0.076 0.000 2.282 443 N HA -0.027 4.715 4.740 0.003 0.000 0.185 443 N C -0.494 174.933 175.510 -0.138 0.000 1.099 443 N CA 0.052 53.058 53.050 -0.074 0.000 0.878 443 N CB 0.408 38.857 38.487 -0.063 0.000 0.993 443 N HN -0.045 nan 8.380 nan 0.000 0.481 444 E N 0.953 120.987 120.200 -0.276 0.000 2.534 444 E HA -0.065 4.287 4.350 0.003 0.000 0.264 444 E C 0.108 176.627 176.600 -0.134 0.000 0.981 444 E CA 0.422 56.626 56.400 -0.328 0.000 0.948 444 E CB 0.049 29.423 29.700 -0.543 0.000 0.934 444 E HN 0.304 nan 8.360 nan 0.000 0.459 445 T N 0.231 114.770 114.554 -0.026 0.000 2.928 445 T HA 0.475 4.827 4.350 0.003 0.000 0.305 445 T C 0.761 175.626 174.700 0.275 0.000 1.035 445 T CA -0.058 62.095 62.100 0.089 0.000 1.145 445 T CB 1.079 69.978 68.868 0.053 0.000 0.963 445 T HN 0.672 nan 8.240 nan 0.000 0.545 446 G N 1.988 110.944 108.800 0.260 0.000 2.270 446 G HA2 0.053 4.015 3.960 0.003 0.000 0.268 446 G HA3 0.053 4.015 3.960 0.003 0.000 0.268 446 G C -1.300 173.643 174.900 0.072 0.000 1.312 446 G CA -0.753 44.488 45.100 0.234 0.000 1.050 446 G HN 0.945 nan 8.290 nan 0.000 0.474 447 N N 0.152 118.746 118.700 -0.176 0.000 2.438 447 N HA 0.412 5.154 4.740 0.003 0.000 0.282 447 N C 1.268 176.626 175.510 -0.253 0.000 1.037 447 N CA -0.197 52.745 53.050 -0.180 0.000 0.942 447 N CB 1.558 39.933 38.487 -0.186 0.000 1.136 447 N HN 0.631 nan 8.380 nan 0.000 0.481 448 M N 3.485 123.045 119.600 -0.068 0.000 2.216 448 M HA 0.004 4.486 4.480 0.003 0.000 0.264 448 M C 1.833 178.107 176.300 -0.043 0.000 1.080 448 M CA 1.145 56.455 55.300 0.018 0.000 1.153 448 M CB -0.173 32.449 32.600 0.037 0.000 1.356 448 M HN 0.726 nan 8.290 nan 0.000 0.432 449 A N 1.007 123.784 122.820 -0.072 0.000 1.940 449 A HA -0.242 4.080 4.320 0.003 0.000 0.221 449 A C 1.951 179.440 177.584 -0.159 0.000 1.190 449 A CA 2.119 54.105 52.037 -0.085 0.000 0.647 449 A CB -1.240 17.716 19.000 -0.074 0.000 0.821 449 A HN 0.632 nan 8.150 nan 0.000 0.457 450 I N -1.806 118.593 120.570 -0.285 0.000 2.233 450 I HA -0.178 3.994 4.170 0.003 0.000 0.243 450 I C 2.393 178.062 176.117 -0.747 0.000 1.093 450 I CA 1.130 62.106 61.300 -0.540 0.000 1.380 450 I CB -0.616 37.030 38.000 -0.590 0.000 1.067 450 I HN 0.384 nan 8.210 nan 0.000 0.413 451 H N 0.469 119.334 119.070 -0.341 0.000 2.421 451 H HA -0.089 4.469 4.556 0.003 0.000 0.298 451 H C 2.322 177.663 175.328 0.022 0.000 1.087 451 H CA 1.353 57.346 56.048 -0.092 0.000 1.330 451 H CB -0.291 29.516 29.762 0.076 0.000 1.388 451 H HN 0.364 nan 8.280 nan 0.000 0.526 452 M N -0.230 119.414 119.600 0.073 0.000 2.117 452 M HA -0.130 4.352 4.480 0.003 0.000 0.262 452 M C 2.512 178.854 176.300 0.069 0.000 1.065 452 M CA 0.996 56.336 55.300 0.067 0.000 1.114 452 M CB -0.113 32.503 32.600 0.027 0.000 1.361 452 M HN -0.011 nan 8.290 nan 0.000 0.408 453 V N -0.573 119.351 119.914 0.017 0.000 2.343 453 V HA -0.276 3.846 4.120 0.003 0.000 0.247 453 V C 2.209 178.415 176.094 0.186 0.000 1.051 453 V CA 1.694 64.029 62.300 0.058 0.000 1.036 453 V CB -0.948 30.879 31.823 0.007 0.000 0.654 453 V HN 0.317 nan 8.190 nan 0.000 0.451 454 Y N 1.638 122.010 120.300 0.120 0.000 2.081 454 Y HA -0.320 4.232 4.550 0.003 0.000 0.280 454 Y C 2.859 178.837 175.900 0.130 0.000 1.163 454 Y CA 1.789 59.969 58.100 0.134 0.000 1.135 454 Y CB -1.267 37.344 38.460 0.252 0.000 0.970 454 Y HN 0.535 nan 8.280 nan 0.000 0.498 455 Q N -0.580 119.436 119.800 0.359 0.000 2.123 455 Q HA -0.131 4.211 4.340 0.003 0.000 0.199 455 Q C 1.553 177.594 176.000 0.068 0.000 0.966 455 Q CA 1.452 57.368 55.803 0.188 0.000 0.845 455 Q CB -0.464 28.362 28.738 0.147 0.000 0.907 455 Q HN 0.287 nan 8.270 nan 0.000 0.439 456 N N 0.842 119.597 118.700 0.092 0.000 2.142 456 N HA -0.127 4.615 4.740 0.003 0.000 0.186 456 N C 1.828 177.378 175.510 0.068 0.000 1.023 456 N CA 1.302 54.394 53.050 0.071 0.000 0.852 456 N CB -0.188 38.340 38.487 0.068 0.000 0.998 456 N HN 0.292 nan 8.380 nan 0.000 0.424 457 Q N 0.540 120.389 119.800 0.082 0.000 2.119 457 Q HA 0.040 4.382 4.340 0.003 0.000 0.201 457 Q C 2.275 178.298 176.000 0.038 0.000 0.972 457 Q CA 0.647 56.490 55.803 0.068 0.000 0.847 457 Q CB -0.268 28.524 28.738 0.090 0.000 0.903 457 Q HN 0.479 nan 8.270 nan 0.000 0.433 458 I N 0.575 121.156 120.570 0.017 0.000 2.179 458 I HA -0.259 3.913 4.170 0.003 0.000 0.242 458 I C 2.354 178.428 176.117 -0.072 0.000 1.088 458 I CA 1.104 62.377 61.300 -0.045 0.000 1.357 458 I CB -0.455 37.465 38.000 -0.133 0.000 1.051 458 I HN 0.062 nan 8.210 nan 0.000 0.409 459 A N 0.405 123.198 122.820 -0.045 0.000 1.908 459 A HA -0.238 4.084 4.320 0.003 0.000 0.218 459 A C 2.227 179.875 177.584 0.107 0.000 1.181 459 A CA 1.740 53.834 52.037 0.094 0.000 0.627 459 A CB -0.650 18.451 19.000 0.168 0.000 0.818 459 A HN 0.442 nan 8.150 nan 0.000 0.445 460 E N -0.885 119.360 120.200 0.076 0.000 2.070 460 E HA -0.231 4.121 4.350 0.003 0.000 0.197 460 E C 1.961 178.580 176.600 0.030 0.000 1.004 460 E CA 1.419 57.857 56.400 0.065 0.000 0.805 460 E CB -0.281 29.453 29.700 0.056 0.000 0.744 460 E HN 0.517 nan 8.360 nan 0.000 0.451 461 L N 0.609 121.834 121.223 0.003 0.000 2.056 461 L HA -0.148 4.194 4.340 0.003 0.000 0.207 461 L C 2.234 179.070 176.870 -0.056 0.000 1.078 461 L CA 1.374 56.206 54.840 -0.013 0.000 0.749 461 L CB -0.163 41.893 42.059 -0.005 0.000 0.901 461 L HN 0.126 nan 8.230 nan 0.000 0.433 462 M N -1.468 118.034 119.600 -0.164 0.000 2.213 462 M HA -0.176 4.306 4.480 0.003 0.000 0.263 462 M C 2.221 178.384 176.300 -0.228 0.000 1.062 462 M CA 1.492 56.573 55.300 -0.363 0.000 1.105 462 M CB -1.092 30.906 32.600 -1.004 0.000 1.385 462 M HN 0.350 nan 8.290 nan 0.000 0.417 463 L N 0.428 121.602 121.223 -0.082 0.000 2.049 463 L HA -0.065 4.277 4.340 0.003 0.000 0.203 463 L C 2.649 179.591 176.870 0.119 0.000 1.074 463 L CA 2.174 57.095 54.840 0.135 0.000 0.749 463 L CB -0.893 41.271 42.059 0.175 0.000 0.907 463 L HN 0.377 nan 8.230 nan 0.000 0.439 464 S N -1.640 114.105 115.700 0.075 0.000 2.453 464 S HA -0.005 4.467 4.470 0.003 0.000 0.231 464 S C 1.124 175.768 174.600 0.074 0.000 1.005 464 S CA 0.670 58.910 58.200 0.067 0.000 0.949 464 S CB -0.330 62.898 63.200 0.045 0.000 0.774 464 S HN 0.514 nan 8.310 nan 0.000 0.510 465 E N 0.247 120.489 120.200 0.069 0.000 2.736 465 E HA 0.210 4.562 4.350 0.003 0.000 0.208 465 E C 0.236 176.883 176.600 0.078 0.000 0.996 465 E CA -0.346 56.084 56.400 0.051 0.000 1.104 465 E CB -0.153 29.548 29.700 0.001 0.000 1.111 465 E HN 0.669 nan 8.360 nan 0.000 0.455 466 Y N 2.042 122.382 120.300 0.066 0.000 2.114 466 Y HA -0.326 4.225 4.550 0.001 0.000 0.282 466 Y C 2.049 178.065 175.900 0.192 0.000 1.165 466 Y CA 2.350 60.562 58.100 0.188 0.000 1.148 466 Y CB -0.095 38.456 38.460 0.151 0.000 0.972 466 Y HN -0.014 nan 8.280 nan 0.000 0.504 467 S N 0.321 116.031 115.700 0.017 0.000 2.368 467 S HA -0.188 4.284 4.470 0.003 0.000 0.225 467 S C 1.853 176.383 174.600 -0.116 0.000 1.030 467 S CA 1.677 59.832 58.200 -0.075 0.000 0.999 467 S CB -0.284 62.952 63.200 0.060 0.000 0.844 467 S HN 0.466 nan 8.310 nan 0.000 0.459 468 K N 0.542 120.895 120.400 -0.078 0.000 2.103 468 K HA 0.112 4.434 4.320 0.003 0.000 0.204 468 K C 1.930 178.435 176.600 -0.159 0.000 1.052 468 K CA 0.939 57.171 56.287 -0.092 0.000 0.945 468 K CB -0.208 32.255 32.500 -0.061 0.000 0.722 468 K HN 0.340 nan 8.250 nan 0.000 0.443 469 I N -0.655 119.778 120.570 -0.230 0.000 2.400 469 I HA -0.155 4.017 4.170 0.003 0.000 0.248 469 I C 1.298 177.072 176.117 -0.571 0.000 1.109 469 I CA 1.204 62.257 61.300 -0.412 0.000 1.425 469 I CB 0.123 37.809 38.000 -0.523 0.000 1.094 469 I HN 0.018 nan 8.210 nan 0.000 0.425 470 F N 0.174 119.916 119.950 -0.347 0.000 2.704 470 F HA 0.437 4.966 4.527 0.003 0.000 0.304 470 F C 1.010 176.630 175.800 -0.300 0.000 1.094 470 F CA 0.226 58.013 58.000 -0.355 0.000 1.275 470 F CB 0.756 39.424 39.000 -0.554 0.000 1.073 470 F HN 0.053 nan 8.300 nan 0.000 0.586 471 G N 0.000 108.718 108.800 -0.136 0.000 5.446 471 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 471 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 471 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925