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 3ney_1_B DATA FIRST_RESID 279 DATA SEQUENCE FQGRKTLVLI GASGVGRSHI KNALLSQNPE KFVYPVPYTT RPPRKSEEDG DATA SEQUENCE KEYHFISTEE MTRNISANEF LEFGSYQGNM FGTKFETVHQ IHKQNKIAIL DATA SEQUENCE DIEPQTLKIV RTAELSPFIV FIAPTDQGTQ TEALQQLQKD SEAIRSQYAH DATA SEQUENCE YFDLSLVNNG VDETLKKLQE AFDQACSSPQ 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 279 F HA 0.000 nan 4.527 nan 0.000 0.279 279 F C 0.000 175.793 175.800 -0.011 0.000 0.967 279 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 279 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 280 Q N 0.907 120.799 119.800 0.153 0.000 2.350 280 Q HA 0.687 5.027 4.340 0.000 0.000 0.225 280 Q C 0.904 176.930 176.000 0.044 0.000 0.878 280 Q CA 0.859 56.709 55.803 0.077 0.000 0.935 280 Q CB 0.967 29.729 28.738 0.040 0.000 1.099 280 Q HN 0.866 nan 8.270 nan 0.000 0.527 281 G N -0.415 108.412 108.800 0.045 0.000 3.356 281 G HA2 0.464 4.424 3.960 0.000 0.000 0.178 281 G HA3 0.464 4.424 3.960 0.000 0.000 0.178 281 G C -0.478 174.378 174.900 -0.073 0.000 1.130 281 G CA -0.607 44.469 45.100 -0.041 0.000 0.800 281 G HN 0.204 nan 8.290 nan 0.000 0.669 282 R N 0.481 120.854 120.500 -0.211 0.000 2.594 282 R HA 0.298 4.638 4.340 0.000 0.000 0.272 282 R C 0.261 176.570 176.300 0.014 0.000 1.074 282 R CA 0.080 56.058 56.100 -0.203 0.000 1.105 282 R CB 1.048 31.060 30.300 -0.481 0.000 1.008 282 R HN 0.521 nan 8.270 nan 0.000 0.472 283 K N 0.008 120.396 120.400 -0.021 0.000 2.380 283 K HA 0.149 4.469 4.320 0.000 0.000 0.198 283 K C -0.187 176.594 176.600 0.300 0.000 1.070 283 K CA 0.419 56.606 56.287 -0.167 0.000 1.040 283 K CB 0.958 32.875 32.500 -0.972 0.000 0.903 283 K HN 0.431 nan 8.250 nan 0.000 0.549 284 T N 1.318 116.113 114.554 0.402 0.000 2.916 284 T HA 0.329 4.679 4.350 0.000 0.000 0.298 284 T C -1.604 173.416 174.700 0.533 0.000 1.031 284 T CA -0.709 61.660 62.100 0.449 0.000 0.993 284 T CB 2.061 71.138 68.868 0.348 0.000 1.045 284 T HN -0.100 nan 8.240 nan 0.000 0.454 285 L N 4.350 125.839 121.223 0.444 0.000 2.255 285 L HA 0.635 4.975 4.340 0.000 0.000 0.289 285 L C -0.918 176.090 176.870 0.230 0.000 1.046 285 L CA -0.377 54.704 54.840 0.402 0.000 0.816 285 L CB 0.657 42.844 42.059 0.214 0.000 1.197 285 L HN 0.480 nan 8.230 nan 0.000 0.427 286 V N 6.924 126.959 119.914 0.201 0.000 2.347 286 V HA 0.375 4.495 4.120 0.000 0.000 0.280 286 V C 0.059 176.175 176.094 0.036 0.000 1.021 286 V CA -0.534 61.824 62.300 0.097 0.000 0.847 286 V CB 1.368 33.240 31.823 0.082 0.000 0.990 286 V HN 0.555 nan 8.190 nan 0.000 0.444 287 L N 6.318 127.534 121.223 -0.012 0.000 2.265 287 L HA 0.553 4.893 4.340 0.000 0.000 0.289 287 L C -0.612 176.194 176.870 -0.107 0.000 1.033 287 L CA -0.365 54.428 54.840 -0.078 0.000 0.814 287 L CB 1.162 43.159 42.059 -0.104 0.000 1.203 287 L HN 0.383 nan 8.230 nan 0.000 0.423 288 I N 2.519 123.007 120.570 -0.137 0.000 2.441 288 I HA 0.828 4.998 4.170 0.000 0.000 0.295 288 I C 0.512 176.499 176.117 -0.216 0.000 0.994 288 I CA -0.329 60.904 61.300 -0.111 0.000 1.144 288 I CB 1.502 39.502 38.000 0.001 0.000 1.314 288 I HN 0.701 nan 8.210 nan 0.000 0.445 289 G N 3.325 112.022 108.800 -0.173 0.000 2.368 289 G HA2 0.558 4.518 3.960 0.000 0.000 0.293 289 G HA3 0.558 4.518 3.960 0.000 0.000 0.293 289 G C -1.427 173.398 174.900 -0.126 0.000 1.467 289 G CA -0.424 44.512 45.100 -0.274 0.000 0.804 289 G HN 0.728 nan 8.290 nan 0.000 0.535 290 A N 0.342 123.102 122.820 -0.099 0.000 2.462 290 A HA 0.623 4.943 4.320 0.000 0.000 0.243 290 A C 1.123 178.654 177.584 -0.088 0.000 1.076 290 A CA 0.856 52.862 52.037 -0.051 0.000 0.773 290 A CB 0.385 19.376 19.000 -0.015 0.000 1.010 290 A HN 1.959 nan 8.150 nan 0.000 0.493 291 S N 1.119 116.773 115.700 -0.077 0.000 2.546 291 S HA 0.391 4.861 4.470 0.000 0.000 0.290 291 S C 1.513 176.064 174.600 -0.083 0.000 1.290 291 S CA 1.258 59.399 58.200 -0.097 0.000 1.069 291 S CB -0.215 62.929 63.200 -0.094 0.000 0.846 291 S HN 2.414 nan 8.310 nan 0.000 0.495 292 G N 2.290 111.034 108.800 -0.094 0.000 2.217 292 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 292 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 292 G C 0.826 175.691 174.900 -0.059 0.000 0.990 292 G CA 0.540 45.602 45.100 -0.064 0.000 0.627 292 G HN 1.677 nan 8.290 nan 0.000 0.522 293 V N -1.494 118.365 119.914 -0.091 0.000 2.970 293 V HA 0.461 4.581 4.120 0.000 0.000 0.260 293 V C 2.043 178.093 176.094 -0.073 0.000 1.100 293 V CA 1.823 64.062 62.300 -0.102 0.000 1.122 293 V CB -0.515 31.203 31.823 -0.176 0.000 0.721 293 V HN 2.339 nan 8.190 nan 0.000 0.483 294 G N 0.382 109.150 108.800 -0.054 0.000 2.135 294 G HA2 -0.220 3.740 3.960 0.000 0.000 0.183 294 G HA3 -0.220 3.740 3.960 0.000 0.000 0.183 294 G C 0.712 175.566 174.900 -0.077 0.000 1.004 294 G CA 0.309 45.435 45.100 0.044 0.000 0.677 294 G HN 0.458 nan 8.290 nan 0.000 0.512 295 R N 0.613 121.013 120.500 -0.167 0.000 2.083 295 R HA -0.079 4.261 4.340 0.000 0.000 0.237 295 R C 2.878 179.029 176.300 -0.250 0.000 1.137 295 R CA 1.868 57.850 56.100 -0.196 0.000 0.951 295 R CB -0.485 29.695 30.300 -0.200 0.000 0.851 295 R HN 0.465 nan 8.270 nan 0.000 0.434 296 S N 0.250 115.744 115.700 -0.343 0.000 2.380 296 S HA -0.225 4.245 4.470 0.000 0.000 0.229 296 S C 1.826 176.163 174.600 -0.437 0.000 1.043 296 S CA 1.442 59.366 58.200 -0.460 0.000 1.038 296 S CB -0.283 62.581 63.200 -0.559 0.000 0.872 296 S HN 0.444 nan 8.310 nan 0.000 0.456 297 H N 0.350 119.313 119.070 -0.179 0.000 2.395 297 H HA 0.051 4.607 4.556 0.000 0.000 0.299 297 H C 2.225 177.458 175.328 -0.158 0.000 1.070 297 H CA 1.341 57.297 56.048 -0.154 0.000 1.356 297 H CB -0.338 29.351 29.762 -0.123 0.000 1.401 297 H HN 0.393 nan 8.280 nan 0.000 0.524 298 I N 1.548 122.076 120.570 -0.070 0.000 2.202 298 I HA -0.234 3.936 4.170 0.000 0.000 0.242 298 I C 2.576 178.582 176.117 -0.184 0.000 1.091 298 I CA 1.023 62.251 61.300 -0.119 0.000 1.368 298 I CB -0.870 37.049 38.000 -0.134 0.000 1.058 298 I HN 0.199 nan 8.210 nan 0.000 0.410 299 K N 1.186 121.446 120.400 -0.232 0.000 2.044 299 K HA -0.242 4.078 4.320 0.000 0.000 0.210 299 K C 1.788 178.234 176.600 -0.256 0.000 1.049 299 K CA 1.939 58.056 56.287 -0.283 0.000 0.927 299 K CB -0.120 32.156 32.500 -0.373 0.000 0.713 299 K HN 0.261 nan 8.250 nan 0.000 0.443 300 N N 0.737 119.300 118.700 -0.229 0.000 2.188 300 N HA -0.106 4.634 4.740 0.000 0.000 0.184 300 N C 1.738 177.177 175.510 -0.117 0.000 1.018 300 N CA 1.383 54.331 53.050 -0.169 0.000 0.858 300 N CB -0.421 37.984 38.487 -0.137 0.000 0.989 300 N HN 0.375 nan 8.380 nan 0.000 0.426 301 A N 1.250 124.006 122.820 -0.107 0.000 1.898 301 A HA -0.032 4.288 4.320 0.000 0.000 0.216 301 A C 2.384 179.905 177.584 -0.104 0.000 1.181 301 A CA 0.796 52.782 52.037 -0.085 0.000 0.620 301 A CB -0.733 18.223 19.000 -0.073 0.000 0.819 301 A HN 0.200 nan 8.150 nan 0.000 0.442 302 L N -0.618 120.499 121.223 -0.177 0.000 2.042 302 L HA -0.212 4.129 4.340 0.000 0.000 0.210 302 L C 2.574 179.378 176.870 -0.109 0.000 1.076 302 L CA 1.277 55.971 54.840 -0.245 0.000 0.749 302 L CB -0.480 41.235 42.059 -0.572 0.000 0.893 302 L HN 0.404 nan 8.230 nan 0.000 0.432 303 L N -1.082 120.085 121.223 -0.094 0.000 2.083 303 L HA -0.208 4.132 4.340 0.000 0.000 0.209 303 L C 2.755 179.632 176.870 0.012 0.000 1.083 303 L CA 1.437 56.278 54.840 0.001 0.000 0.752 303 L CB -0.476 41.570 42.059 -0.022 0.000 0.899 303 L HN 0.288 nan 8.230 nan 0.000 0.433 304 S N -1.013 114.676 115.700 -0.018 0.000 2.461 304 S HA -0.188 4.282 4.470 0.000 0.000 0.228 304 S C 1.874 176.477 174.600 0.005 0.000 1.005 304 S CA 0.983 59.178 58.200 -0.009 0.000 0.942 304 S CB 0.062 63.248 63.200 -0.023 0.000 0.776 304 S HN 0.502 nan 8.310 nan 0.000 0.514 305 Q N 0.044 119.851 119.800 0.011 0.000 2.297 305 Q HA 0.205 4.545 4.340 0.000 0.000 0.203 305 Q C -0.241 175.793 176.000 0.056 0.000 0.931 305 Q CA 0.604 56.422 55.803 0.024 0.000 0.885 305 Q CB 0.208 28.955 28.738 0.015 0.000 0.991 305 Q HN 0.522 nan 8.270 nan 0.000 0.498 306 N N 0.749 119.511 118.700 0.102 0.000 2.703 306 N HA 0.167 4.907 4.740 0.000 0.000 0.283 306 N C -2.383 173.210 175.510 0.138 0.000 1.851 306 N CA -0.916 52.215 53.050 0.135 0.000 0.826 306 N CB 1.749 40.386 38.487 0.251 0.000 1.239 306 N HN 0.164 nan 8.380 nan 0.000 0.495 307 P HA -0.072 nan 4.420 nan 0.000 0.226 307 P C 0.539 177.865 177.300 0.044 0.000 1.153 307 P CA 1.002 64.144 63.100 0.069 0.000 0.777 307 P CB 0.443 32.167 31.700 0.040 0.000 0.794 308 E N -0.266 119.943 120.200 0.015 0.000 2.371 308 E HA -0.026 4.324 4.350 0.000 0.000 0.194 308 E C 1.940 178.501 176.600 -0.064 0.000 1.012 308 E CA 0.548 56.937 56.400 -0.018 0.000 0.860 308 E CB -0.365 29.320 29.700 -0.024 0.000 0.811 308 E HN 0.471 nan 8.360 nan 0.000 0.502 309 K N -1.196 119.142 120.400 -0.103 0.000 2.214 309 K HA 0.177 4.497 4.320 0.000 0.000 0.201 309 K C -0.306 176.056 176.600 -0.397 0.000 1.049 309 K CA 0.377 56.478 56.287 -0.310 0.000 0.978 309 K CB 0.387 32.591 32.500 -0.493 0.000 0.842 309 K HN 0.133 nan 8.250 nan 0.000 0.474 310 F N 0.539 120.486 119.950 -0.005 0.000 2.522 310 F HA 0.430 4.957 4.527 0.000 0.000 0.324 310 F C -0.608 175.205 175.800 0.021 0.000 1.077 310 F CA -0.947 57.054 58.000 0.001 0.000 0.944 310 F CB 2.082 41.062 39.000 -0.033 0.000 1.175 310 F HN -0.363 nan 8.300 nan 0.000 0.468 311 V N 2.150 122.217 119.914 0.254 0.000 2.808 311 V HA 0.280 4.400 4.120 0.000 0.000 0.308 311 V C -1.614 174.588 176.094 0.180 0.000 1.099 311 V CA -1.111 61.288 62.300 0.165 0.000 0.920 311 V CB 2.054 33.934 31.823 0.096 0.000 1.014 311 V HN 0.581 nan 8.190 nan 0.000 0.425 312 Y N 6.800 127.105 120.300 0.010 0.000 2.335 312 Y HA 0.632 5.182 4.550 0.000 0.000 0.339 312 Y C -2.196 173.684 175.900 -0.033 0.000 0.987 312 Y CA -2.799 55.285 58.100 -0.027 0.000 1.140 312 Y CB 1.834 40.254 38.460 -0.067 0.000 1.173 312 Y HN 0.474 nan 8.280 nan 0.000 0.486 313 P HA 0.035 nan 4.420 nan 0.000 0.270 313 P C -0.643 176.308 177.300 -0.582 0.000 1.242 313 P CA 0.067 62.914 63.100 -0.422 0.000 0.768 313 P CB 0.904 32.418 31.700 -0.310 0.000 0.820 314 V N 7.461 127.202 119.914 -0.290 0.000 2.458 314 V HA 0.022 4.142 4.120 0.000 0.000 0.287 314 V C -1.270 174.739 176.094 -0.142 0.000 1.009 314 V CA -0.697 61.455 62.300 -0.247 0.000 1.091 314 V CB -0.259 31.417 31.823 -0.246 0.000 0.960 314 V HN 0.594 nan 8.190 nan 0.000 0.476 315 P HA 0.217 nan 4.420 nan 0.000 0.274 315 P C -1.080 176.295 177.300 0.125 0.000 1.256 315 P CA -0.300 62.866 63.100 0.109 0.000 0.795 315 P CB 0.667 32.475 31.700 0.181 0.000 1.038 316 Y N -1.029 119.405 120.300 0.224 0.000 2.361 316 Y HA 0.530 5.080 4.550 0.000 0.000 0.332 316 Y C 1.152 177.052 175.900 0.001 0.000 1.101 316 Y CA 0.091 58.287 58.100 0.161 0.000 1.137 316 Y CB 2.013 40.616 38.460 0.238 0.000 1.207 316 Y HN 0.253 nan 8.280 nan 0.000 0.463 317 T N -0.101 114.411 114.554 -0.069 0.000 2.933 317 T HA 0.195 4.545 4.350 0.000 0.000 0.305 317 T C 0.556 175.105 174.700 -0.252 0.000 1.092 317 T CA -0.277 61.556 62.100 -0.446 0.000 1.008 317 T CB 1.015 69.285 68.868 -0.997 0.000 1.102 317 T HN 0.765 nan 8.240 nan 0.000 0.469 318 T N 1.062 115.438 114.554 -0.297 0.000 3.113 318 T HA 0.184 4.535 4.350 0.000 0.000 0.256 318 T C 0.926 175.551 174.700 -0.125 0.000 1.131 318 T CA -0.117 61.903 62.100 -0.133 0.000 1.074 318 T CB -0.141 68.662 68.868 -0.107 0.000 0.944 318 T HN 0.580 nan 8.240 nan 0.000 0.516 319 R N 2.493 122.844 120.500 -0.248 0.000 2.537 319 R HA 0.124 4.464 4.340 0.000 0.000 0.281 319 R C -2.657 173.653 176.300 0.016 0.000 0.988 319 R CA -1.244 54.790 56.100 -0.111 0.000 1.077 319 R CB -0.037 30.188 30.300 -0.126 0.000 0.932 319 R HN 0.157 nan 8.270 nan 0.000 0.409 320 P HA 0.100 nan 4.420 nan 0.000 0.271 320 P C -2.390 174.793 177.300 -0.194 0.000 1.216 320 P CA -0.942 62.106 63.100 -0.086 0.000 0.771 320 P CB 0.608 32.267 31.700 -0.069 0.000 0.864 321 P HA 0.227 nan 4.420 nan 0.000 0.280 321 P C 0.117 177.207 177.300 -0.351 0.000 1.244 321 P CA -0.156 62.481 63.100 -0.772 0.000 0.784 321 P CB 0.516 31.298 31.700 -1.530 0.000 0.913 322 R N 1.809 122.183 120.500 -0.211 0.000 2.905 322 R HA 0.284 4.624 4.340 0.000 0.000 0.273 322 R C 1.827 178.053 176.300 -0.123 0.000 1.033 322 R CA 1.150 57.181 56.100 -0.115 0.000 1.182 322 R CB -1.710 28.563 30.300 -0.045 0.000 1.097 322 R HN 0.631 nan 8.270 nan 0.000 0.504 323 K N 0.469 120.824 120.400 -0.075 0.000 2.097 323 K HA -0.018 4.302 4.320 0.000 0.000 0.206 323 K C 2.874 179.450 176.600 -0.041 0.000 1.049 323 K CA 2.419 58.671 56.287 -0.058 0.000 0.933 323 K CB -1.208 31.269 32.500 -0.038 0.000 0.717 323 K HN 1.206 nan 8.250 nan 0.000 0.442 324 S N 1.004 116.688 115.700 -0.027 0.000 2.363 324 S HA 0.173 4.643 4.470 0.000 0.000 0.218 324 S C 1.729 176.334 174.600 0.008 0.000 1.035 324 S CA 1.635 59.832 58.200 -0.004 0.000 1.043 324 S CB -0.839 62.366 63.200 0.009 0.000 0.986 324 S HN 0.980 nan 8.310 nan 0.000 0.423 325 E N 0.775 120.986 120.200 0.018 0.000 2.442 325 E HA 0.435 4.785 4.350 0.000 0.000 0.260 325 E C -0.206 176.439 176.600 0.075 0.000 1.148 325 E CA 0.141 56.587 56.400 0.077 0.000 0.976 325 E CB -0.057 29.742 29.700 0.165 0.000 0.967 325 E HN 0.671 nan 8.360 nan 0.000 0.454 326 E N 0.704 120.989 120.200 0.141 0.000 2.187 326 E HA 0.272 4.622 4.350 0.000 0.000 0.268 326 E C -1.226 175.501 176.600 0.212 0.000 0.896 326 E CA -0.777 55.697 56.400 0.125 0.000 0.766 326 E CB 1.259 30.999 29.700 0.067 0.000 1.142 326 E HN 0.538 nan 8.360 nan 0.000 0.408 327 D N 2.644 123.178 120.400 0.223 0.000 2.472 327 D HA 0.119 4.759 4.640 0.000 0.000 0.248 327 D C 0.890 177.196 176.300 0.011 0.000 1.174 327 D CA 2.034 56.177 54.000 0.240 0.000 0.883 327 D CB 0.544 41.480 40.800 0.226 0.000 1.149 327 D HN 0.758 nan 8.370 nan 0.000 0.488 328 G N 2.149 110.804 108.800 -0.240 0.000 2.176 328 G HA2 -0.322 3.638 3.960 0.000 0.000 0.232 328 G HA3 -0.322 3.638 3.960 0.000 0.000 0.232 328 G C 1.110 175.810 174.900 -0.334 0.000 0.986 328 G CA 0.742 45.540 45.100 -0.503 0.000 0.643 328 G HN 0.619 nan 8.290 nan 0.000 0.522 329 K N 0.566 120.855 120.400 -0.184 0.000 2.102 329 K HA 0.137 4.458 4.320 0.000 0.000 0.208 329 K C 2.467 178.969 176.600 -0.162 0.000 1.027 329 K CA 1.761 57.978 56.287 -0.116 0.000 0.958 329 K CB -0.344 32.137 32.500 -0.033 0.000 0.819 329 K HN 0.557 nan 8.250 nan 0.000 0.453 330 E N -1.626 118.479 120.200 -0.158 0.000 2.307 330 E HA 0.118 4.468 4.350 0.000 0.000 0.195 330 E C -0.252 175.967 176.600 -0.636 0.000 0.975 330 E CA 0.384 56.608 56.400 -0.294 0.000 0.878 330 E CB 0.098 29.715 29.700 -0.140 0.000 0.845 330 E HN 0.520 nan 8.360 nan 0.000 0.488 331 Y N -0.298 119.778 120.300 -0.372 0.000 2.581 331 Y HA 0.368 4.918 4.550 0.000 0.000 0.337 331 Y C -0.387 174.991 175.900 -0.869 0.000 1.108 331 Y CA -1.015 56.710 58.100 -0.626 0.000 1.033 331 Y CB 1.362 39.297 38.460 -0.876 0.000 1.318 331 Y HN -0.048 nan 8.280 nan 0.000 0.459 332 H N 2.443 121.191 119.070 -0.536 0.000 2.594 332 H HA 0.289 4.845 4.556 0.000 0.000 0.304 332 H C -1.246 173.831 175.328 -0.419 0.000 1.068 332 H CA -0.400 55.326 56.048 -0.536 0.000 1.308 332 H CB 0.552 29.716 29.762 -0.997 0.000 1.409 332 H HN 0.386 nan 8.280 nan 0.000 0.460 333 F N 4.629 124.634 119.950 0.091 0.000 2.404 333 F HA 0.247 4.774 4.527 0.000 0.000 0.358 333 F C 0.940 176.796 175.800 0.093 0.000 1.120 333 F CA -0.599 57.435 58.000 0.057 0.000 1.144 333 F CB 0.342 39.354 39.000 0.020 0.000 1.133 333 F HN 0.400 nan 8.300 nan 0.000 0.495 334 I N -0.792 119.920 120.570 0.236 0.000 3.145 334 I HA 0.761 4.931 4.170 0.000 0.000 0.313 334 I C -0.114 176.070 176.117 0.111 0.000 1.122 334 I CA -1.108 60.303 61.300 0.186 0.000 0.987 334 I CB 1.995 40.129 38.000 0.224 0.000 1.236 334 I HN 0.412 nan 8.210 nan 0.000 0.453 335 S N 0.707 116.454 115.700 0.080 0.000 2.669 335 S HA 0.293 4.763 4.470 0.000 0.000 0.270 335 S C 0.761 175.378 174.600 0.028 0.000 1.225 335 S CA 0.016 58.242 58.200 0.044 0.000 0.991 335 S CB 1.238 64.459 63.200 0.034 0.000 0.987 335 S HN 0.732 nan 8.310 nan 0.000 0.552 336 T N 1.366 115.926 114.554 0.010 0.000 2.962 336 T HA -0.024 4.326 4.350 0.000 0.000 0.270 336 T C 1.510 176.211 174.700 0.002 0.000 1.088 336 T CA 1.195 63.295 62.100 -0.000 0.000 1.127 336 T CB -0.303 68.562 68.868 -0.005 0.000 0.883 336 T HN 0.617 nan 8.240 nan 0.000 0.493 337 E N 1.240 121.443 120.200 0.006 0.000 2.051 337 E HA -0.075 4.275 4.350 0.000 0.000 0.189 337 E C 2.137 178.737 176.600 0.000 0.000 0.979 337 E CA 0.794 57.196 56.400 0.002 0.000 0.803 337 E CB -0.361 29.341 29.700 0.003 0.000 0.761 337 E HN 0.597 nan 8.360 nan 0.000 0.451 338 E N 0.598 120.804 120.200 0.009 0.000 2.058 338 E HA -0.225 4.125 4.350 0.000 0.000 0.194 338 E C 2.111 178.716 176.600 0.009 0.000 0.997 338 E CA 1.523 57.926 56.400 0.006 0.000 0.801 338 E CB -0.074 29.641 29.700 0.026 0.000 0.746 338 E HN 0.038 nan 8.360 nan 0.000 0.450 339 M N 0.259 119.879 119.600 0.033 0.000 2.108 339 M HA -0.153 4.327 4.480 0.000 0.000 0.261 339 M C 2.069 178.387 176.300 0.030 0.000 1.066 339 M CA 2.019 57.357 55.300 0.064 0.000 1.107 339 M CB -0.433 32.176 32.600 0.016 0.000 1.356 339 M HN 0.028 nan 8.290 nan 0.000 0.406 340 T N 0.244 114.791 114.554 -0.011 0.000 2.821 340 T HA -0.087 4.263 4.350 0.000 0.000 0.267 340 T C 1.919 176.596 174.700 -0.038 0.000 1.046 340 T CA 1.470 63.549 62.100 -0.035 0.000 1.139 340 T CB -0.234 68.621 68.868 -0.023 0.000 0.871 340 T HN 0.437 nan 8.240 nan 0.000 0.454 341 R N 1.048 121.529 120.500 -0.032 0.000 2.073 341 R HA -0.040 4.301 4.340 0.000 0.000 0.234 341 R C 2.440 178.696 176.300 -0.073 0.000 1.134 341 R CA 1.351 57.424 56.100 -0.045 0.000 0.952 341 R CB -0.285 29.990 30.300 -0.043 0.000 0.850 341 R HN 0.321 nan 8.270 nan 0.000 0.433 342 N N 0.913 119.559 118.700 -0.089 0.000 2.094 342 N HA -0.175 4.565 4.740 0.000 0.000 0.191 342 N C 1.830 177.253 175.510 -0.146 0.000 1.023 342 N CA 1.325 54.257 53.050 -0.198 0.000 0.857 342 N CB -0.269 38.032 38.487 -0.309 0.000 1.013 342 N HN 0.241 nan 8.380 nan 0.000 0.426 343 I N 0.619 121.175 120.570 -0.023 0.000 2.315 343 I HA -0.224 3.946 4.170 0.000 0.000 0.248 343 I C 2.243 178.296 176.117 -0.107 0.000 1.117 343 I CA 1.189 62.407 61.300 -0.136 0.000 1.404 343 I CB -0.217 37.521 38.000 -0.437 0.000 1.071 343 I HN 0.197 nan 8.210 nan 0.000 0.419 344 S N 0.849 116.505 115.700 -0.074 0.000 2.446 344 S HA 0.087 4.557 4.470 0.000 0.000 0.225 344 S C 1.944 176.529 174.600 -0.025 0.000 1.016 344 S CA 0.433 58.612 58.200 -0.035 0.000 0.943 344 S CB -0.167 63.017 63.200 -0.026 0.000 0.786 344 S HN 0.311 nan 8.310 nan 0.000 0.508 345 A N 1.791 124.582 122.820 -0.048 0.000 2.261 345 A HA 0.223 4.543 4.320 0.000 0.000 0.208 345 A C 0.742 178.307 177.584 -0.032 0.000 1.223 345 A CA 0.014 52.022 52.037 -0.049 0.000 0.833 345 A CB -0.863 18.090 19.000 -0.078 0.000 0.830 345 A HN 0.533 nan 8.150 nan 0.000 0.483 346 N N -0.252 118.450 118.700 0.004 0.000 2.727 346 N HA -0.175 4.565 4.740 0.000 0.000 0.249 346 N C 0.338 175.919 175.510 0.119 0.000 1.048 346 N CA 1.253 54.356 53.050 0.089 0.000 0.714 346 N CB -1.073 37.471 38.487 0.095 0.000 0.959 346 N HN 0.812 nan 8.380 nan 0.000 0.544 347 E N -1.273 118.904 120.200 -0.039 0.000 2.474 347 E HA 0.095 4.445 4.350 0.000 0.000 0.194 347 E C -0.333 176.119 176.600 -0.247 0.000 1.041 347 E CA 0.212 56.515 56.400 -0.161 0.000 0.874 347 E CB 0.298 29.721 29.700 -0.461 0.000 0.914 347 E HN 0.209 nan 8.360 nan 0.000 0.498 348 F N 0.447 120.430 119.950 0.055 0.000 2.427 348 F HA 0.196 4.723 4.527 0.000 0.000 0.346 348 F C 0.871 176.465 175.800 -0.345 0.000 1.120 348 F CA -0.670 57.274 58.000 -0.094 0.000 1.033 348 F CB 1.185 40.206 39.000 0.034 0.000 1.126 348 F HN -0.116 nan 8.300 nan 0.000 0.462 349 L N 1.422 122.211 121.223 -0.723 0.000 2.046 349 L HA -0.030 4.310 4.340 0.000 0.000 0.208 349 L C 0.466 177.189 176.870 -0.244 0.000 1.077 349 L CA 1.776 56.025 54.840 -0.986 0.000 0.747 349 L CB 0.034 41.586 42.059 -0.846 0.000 0.896 349 L HN 0.666 nan 8.230 nan 0.000 0.432 350 E N -1.400 118.770 120.200 -0.051 0.000 2.343 350 E HA 0.406 4.756 4.350 0.000 0.000 0.278 350 E C -1.542 175.108 176.600 0.082 0.000 0.910 350 E CA -0.789 55.598 56.400 -0.022 0.000 0.757 350 E CB 1.630 31.283 29.700 -0.079 0.000 1.218 350 E HN 0.106 nan 8.360 nan 0.000 0.435 351 F N 0.614 120.498 119.950 -0.110 0.000 2.686 351 F HA 0.928 5.455 4.527 0.000 0.000 0.311 351 F C -0.431 175.319 175.800 -0.084 0.000 1.128 351 F CA -0.369 57.513 58.000 -0.196 0.000 0.946 351 F CB 1.628 40.383 39.000 -0.407 0.000 1.336 351 F HN 0.574 nan 8.300 nan 0.000 0.457 352 G N 0.241 109.090 108.800 0.082 0.000 2.356 352 G HA2 0.484 4.444 3.960 0.000 0.000 0.294 352 G HA3 0.484 4.444 3.960 0.000 0.000 0.294 352 G C -2.192 172.830 174.900 0.202 0.000 1.423 352 G CA -0.921 44.207 45.100 0.047 0.000 0.806 352 G HN 0.758 nan 8.290 nan 0.000 0.527 353 S N -0.786 115.022 115.700 0.180 0.000 2.509 353 S HA 0.743 5.213 4.470 0.000 0.000 0.297 353 S C -1.560 173.217 174.600 0.294 0.000 1.118 353 S CA -0.367 57.978 58.200 0.243 0.000 1.074 353 S CB 1.372 64.661 63.200 0.148 0.000 1.038 353 S HN 0.775 nan 8.310 nan 0.000 0.498 354 Y N 1.887 122.317 120.300 0.216 0.000 2.362 354 Y HA 0.270 4.820 4.550 0.000 0.000 0.326 354 Y C -0.270 175.721 175.900 0.151 0.000 1.083 354 Y CA -0.642 57.510 58.100 0.087 0.000 1.073 354 Y CB 0.760 39.118 38.460 -0.171 0.000 1.211 354 Y HN 0.826 nan 8.280 nan 0.000 0.433 355 Q N 4.702 124.205 119.800 -0.496 0.000 2.435 355 Q HA -0.249 4.091 4.340 0.000 0.000 0.312 355 Q C 1.058 176.987 176.000 -0.119 0.000 1.333 355 Q CA 1.372 56.945 55.803 -0.383 0.000 0.883 355 Q CB -1.463 26.935 28.738 -0.567 0.000 1.170 355 Q HN 1.483 nan 8.270 nan 0.000 0.443 356 G N -0.745 108.031 108.800 -0.039 0.000 2.184 356 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 356 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 356 G C -0.115 174.807 174.900 0.036 0.000 0.975 356 G CA 0.497 45.599 45.100 0.003 0.000 0.642 356 G HN 0.532 nan 8.290 nan 0.000 0.536 357 N N -0.957 117.807 118.700 0.107 0.000 2.312 357 N HA 0.738 5.478 4.740 0.000 0.000 0.296 357 N C -0.461 175.109 175.510 0.099 0.000 1.193 357 N CA -0.875 52.205 53.050 0.051 0.000 0.773 357 N CB 1.283 39.742 38.487 -0.046 0.000 1.435 357 N HN 0.146 nan 8.380 nan 0.000 0.484 358 M N 1.537 121.075 119.600 -0.104 0.000 2.277 358 M HA 0.516 4.996 4.480 0.000 0.000 0.350 358 M C -1.734 174.367 176.300 -0.333 0.000 1.180 358 M CA 0.047 55.318 55.300 -0.048 0.000 1.103 358 M CB 0.223 32.785 32.600 -0.063 0.000 1.577 358 M HN 0.478 nan 8.290 nan 0.000 0.459 359 F N 1.534 121.478 119.950 -0.010 0.000 2.588 359 F HA 0.845 5.372 4.527 0.000 0.000 0.310 359 F C 0.369 176.105 175.800 -0.108 0.000 1.082 359 F CA -0.719 57.273 58.000 -0.015 0.000 0.929 359 F CB 2.525 41.551 39.000 0.043 0.000 1.254 359 F HN 0.616 nan 8.300 nan 0.000 0.455 360 G N 0.236 109.066 108.800 0.050 0.000 2.632 360 G HA2 0.523 4.483 3.960 0.000 0.000 0.292 360 G HA3 0.523 4.483 3.960 0.000 0.000 0.292 360 G C -1.971 173.041 174.900 0.187 0.000 1.465 360 G CA -0.756 44.261 45.100 -0.138 0.000 0.824 360 G HN 0.475 nan 8.290 nan 0.000 0.509 361 T N 1.611 116.302 114.554 0.228 0.000 2.779 361 T HA 0.446 4.796 4.350 0.000 0.000 0.280 361 T C 0.050 174.902 174.700 0.254 0.000 0.987 361 T CA -0.464 61.770 62.100 0.223 0.000 0.966 361 T CB 1.316 70.190 68.868 0.010 0.000 0.933 361 T HN 0.367 nan 8.240 nan 0.000 0.442 362 K N 2.487 122.997 120.400 0.182 0.000 2.205 362 K HA 0.284 4.604 4.320 0.000 0.000 0.279 362 K C 0.525 177.048 176.600 -0.128 0.000 1.027 362 K CA -0.462 55.773 56.287 -0.087 0.000 0.932 362 K CB 0.708 33.079 32.500 -0.216 0.000 1.032 362 K HN 0.447 nan 8.250 nan 0.000 0.466 363 F N 2.177 122.052 119.950 -0.125 0.000 2.087 363 F HA -0.322 4.206 4.527 0.000 0.000 0.299 363 F C 2.866 178.428 175.800 -0.398 0.000 1.100 363 F CA 2.406 60.255 58.000 -0.251 0.000 1.226 363 F CB -0.716 38.212 39.000 -0.120 0.000 0.983 363 F HN 0.851 nan 8.300 nan 0.000 0.479 364 E N -0.382 119.849 120.200 0.051 0.000 2.160 364 E HA -0.204 4.146 4.350 0.000 0.000 0.195 364 E C 1.990 178.598 176.600 0.013 0.000 0.991 364 E CA 1.883 58.327 56.400 0.075 0.000 0.810 364 E CB -1.583 28.151 29.700 0.056 0.000 0.742 364 E HN 0.480 nan 8.360 nan 0.000 0.466 365 T N 0.177 114.717 114.554 -0.022 0.000 2.821 365 T HA -0.063 4.287 4.350 0.000 0.000 0.267 365 T C 2.199 176.851 174.700 -0.080 0.000 1.046 365 T CA 1.258 63.351 62.100 -0.011 0.000 1.139 365 T CB -0.101 68.786 68.868 0.032 0.000 0.871 365 T HN 0.316 nan 8.240 nan 0.000 0.454 366 V N 1.534 121.347 119.914 -0.168 0.000 2.307 366 V HA -0.169 3.951 4.120 0.000 0.000 0.245 366 V C 2.483 178.442 176.094 -0.224 0.000 1.045 366 V CA 1.500 63.645 62.300 -0.258 0.000 1.024 366 V CB -0.756 30.906 31.823 -0.269 0.000 0.651 366 V HN 0.507 nan 8.190 nan 0.000 0.449 367 H N 0.080 119.171 119.070 0.034 0.000 2.390 367 H HA -0.184 4.372 4.556 0.000 0.000 0.298 367 H C 2.436 177.812 175.328 0.081 0.000 1.106 367 H CA 1.885 57.991 56.048 0.097 0.000 1.297 367 H CB -0.663 29.161 29.762 0.104 0.000 1.375 367 H HN 0.513 nan 8.280 nan 0.000 0.509 368 Q N 0.742 120.629 119.800 0.144 0.000 2.119 368 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 368 Q C 2.549 178.607 176.000 0.097 0.000 0.972 368 Q CA 0.950 56.819 55.803 0.110 0.000 0.847 368 Q CB -0.530 28.252 28.738 0.072 0.000 0.903 368 Q HN 0.656 nan 8.270 nan 0.000 0.433 369 I N -0.270 120.323 120.570 0.039 0.000 2.252 369 I HA -0.215 3.955 4.170 0.000 0.000 0.245 369 I C 2.464 178.691 176.117 0.183 0.000 1.102 369 I CA 1.944 63.270 61.300 0.043 0.000 1.385 369 I CB -0.421 37.539 38.000 -0.066 0.000 1.064 369 I HN 0.507 nan 8.210 nan 0.000 0.414 370 H N 0.187 119.390 119.070 0.222 0.000 2.421 370 H HA -0.186 4.370 4.556 0.000 0.000 0.298 370 H C 2.204 177.715 175.328 0.305 0.000 1.087 370 H CA 1.061 57.301 56.048 0.320 0.000 1.330 370 H CB 0.068 29.961 29.762 0.218 0.000 1.388 370 H HN 0.203 nan 8.280 nan 0.000 0.526 371 K N 1.127 121.714 120.400 0.312 0.000 2.209 371 K HA -0.156 4.164 4.320 0.000 0.000 0.204 371 K C 1.396 178.082 176.600 0.145 0.000 1.048 371 K CA 1.235 57.643 56.287 0.201 0.000 0.940 371 K CB 0.188 32.773 32.500 0.142 0.000 0.729 371 K HN 0.411 nan 8.250 nan 0.000 0.451 372 Q N 0.016 119.898 119.800 0.137 0.000 2.365 372 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 372 Q C -0.561 175.450 176.000 0.018 0.000 0.929 372 Q CA 0.201 56.045 55.803 0.068 0.000 0.948 372 Q CB 0.163 28.935 28.738 0.057 0.000 1.043 372 Q HN 0.394 nan 8.270 nan 0.000 0.505 373 N N 0.309 119.033 118.700 0.039 0.000 2.747 373 N HA -0.186 4.554 4.740 0.000 0.000 0.249 373 N C -1.161 174.174 175.510 -0.292 0.000 1.107 373 N CA 0.708 53.577 53.050 -0.302 0.000 0.707 373 N CB -0.659 37.585 38.487 -0.406 0.000 1.054 373 N HN 0.189 nan 8.380 nan 0.000 0.555 374 K N 0.053 120.500 120.400 0.078 0.000 2.211 374 K HA 0.561 4.881 4.320 0.000 0.000 0.237 374 K C 0.058 176.881 176.600 0.373 0.000 1.002 374 K CA -0.894 55.452 56.287 0.098 0.000 0.885 374 K CB 1.414 33.946 32.500 0.054 0.000 1.136 374 K HN -0.081 nan 8.250 nan 0.000 0.448 375 I N 1.738 122.427 120.570 0.198 0.000 2.365 375 I HA 0.225 4.395 4.170 0.000 0.000 0.291 375 I C 0.147 176.441 176.117 0.294 0.000 1.004 375 I CA -0.536 60.945 61.300 0.302 0.000 1.311 375 I CB 0.867 38.873 38.000 0.011 0.000 1.401 375 I HN 0.639 nan 8.210 nan 0.000 0.491 376 A N 7.898 130.887 122.820 0.283 0.000 2.301 376 A HA 0.650 4.970 4.320 0.000 0.000 0.298 376 A C -0.073 177.637 177.584 0.211 0.000 1.185 376 A CA -0.483 51.638 52.037 0.141 0.000 0.830 376 A CB 0.216 19.164 19.000 -0.087 0.000 1.112 376 A HN 0.653 nan 8.150 nan 0.000 0.508 377 I N 3.642 124.331 120.570 0.198 0.000 2.297 377 I HA 0.216 4.386 4.170 0.000 0.000 0.291 377 I C -0.653 175.571 176.117 0.179 0.000 1.033 377 I CA 0.050 61.452 61.300 0.169 0.000 1.253 377 I CB 0.659 38.725 38.000 0.110 0.000 1.396 377 I HN 0.456 nan 8.210 nan 0.000 0.476 378 L N 6.020 127.316 121.223 0.122 0.000 2.287 378 L HA 0.404 4.744 4.340 0.000 0.000 0.287 378 L C -0.796 176.117 176.870 0.072 0.000 1.022 378 L CA -0.714 54.178 54.840 0.087 0.000 0.814 378 L CB 1.273 43.354 42.059 0.037 0.000 1.217 378 L HN 0.470 nan 8.230 nan 0.000 0.420 379 D N 5.479 125.941 120.400 0.104 0.000 2.456 379 D HA 0.393 5.033 4.640 0.000 0.000 0.219 379 D C 0.006 176.295 176.300 -0.018 0.000 1.126 379 D CA 0.045 54.052 54.000 0.011 0.000 0.890 379 D CB 1.012 41.801 40.800 -0.018 0.000 1.025 379 D HN 0.385 nan 8.370 nan 0.000 0.511 380 I N -2.494 118.044 120.570 -0.053 0.000 3.023 380 I HA 0.558 4.728 4.170 0.000 0.000 0.312 380 I C 0.083 176.132 176.117 -0.114 0.000 1.056 380 I CA -1.072 60.181 61.300 -0.079 0.000 1.033 380 I CB 2.030 39.982 38.000 -0.081 0.000 1.233 380 I HN -0.133 nan 8.210 nan 0.000 0.462 381 E N 2.607 122.729 120.200 -0.131 0.000 2.374 381 E HA 0.215 4.565 4.350 0.000 0.000 0.260 381 E C -1.890 174.572 176.600 -0.231 0.000 1.101 381 E CA -1.416 54.889 56.400 -0.158 0.000 0.907 381 E CB 0.743 30.358 29.700 -0.142 0.000 1.014 381 E HN 0.482 nan 8.360 nan 0.000 0.427 382 P HA -0.202 nan 4.420 nan 0.000 0.222 382 P C 1.084 178.001 177.300 -0.639 0.000 1.147 382 P CA 1.064 63.771 63.100 -0.656 0.000 0.790 382 P CB 0.172 31.260 31.700 -1.020 0.000 0.780 383 Q N -1.024 118.589 119.800 -0.311 0.000 2.378 383 Q HA -0.019 4.321 4.340 0.000 0.000 0.205 383 Q C 1.035 176.964 176.000 -0.120 0.000 0.954 383 Q CA 1.484 57.212 55.803 -0.125 0.000 0.901 383 Q CB -1.657 27.057 28.738 -0.038 0.000 0.981 383 Q HN 0.128 nan 8.270 nan 0.000 0.483 384 T N 1.784 116.241 114.554 -0.162 0.000 3.113 384 T HA 0.127 4.477 4.350 0.000 0.000 0.263 384 T C 1.808 176.423 174.700 -0.142 0.000 1.143 384 T CA 0.193 62.221 62.100 -0.119 0.000 1.090 384 T CB -0.064 68.734 68.868 -0.117 0.000 0.922 384 T HN 0.174 nan 8.240 nan 0.000 0.521 385 L N 1.430 122.483 121.223 -0.283 0.000 2.056 385 L HA -0.093 4.247 4.340 0.000 0.000 0.207 385 L C 2.737 179.443 176.870 -0.273 0.000 1.078 385 L CA 1.236 55.815 54.840 -0.435 0.000 0.749 385 L CB -0.429 41.016 42.059 -1.023 0.000 0.901 385 L HN 0.344 nan 8.230 nan 0.000 0.433 386 K N 1.157 121.476 120.400 -0.135 0.000 2.442 386 K HA -0.159 4.161 4.320 0.000 0.000 0.198 386 K C 1.675 178.354 176.600 0.132 0.000 1.044 386 K CA 1.661 58.029 56.287 0.136 0.000 0.948 386 K CB -0.264 32.356 32.500 0.201 0.000 0.762 386 K HN 0.589 nan 8.250 nan 0.000 0.472 387 I N -1.739 118.886 120.570 0.091 0.000 3.939 387 I HA 0.005 4.175 4.170 0.000 0.000 0.313 387 I C 1.694 177.904 176.117 0.154 0.000 1.274 387 I CA -0.250 61.133 61.300 0.140 0.000 1.301 387 I CB 0.476 38.582 38.000 0.178 0.000 1.105 387 I HN -0.066 nan 8.210 nan 0.000 0.427 388 V N -0.617 119.363 119.914 0.109 0.000 3.129 388 V HA 0.135 4.255 4.120 0.000 0.000 0.259 388 V C 1.691 177.866 176.094 0.134 0.000 1.116 388 V CA 0.470 62.844 62.300 0.124 0.000 1.127 388 V CB -1.078 30.794 31.823 0.080 0.000 0.742 388 V HN 0.379 nan 8.190 nan 0.000 0.474 389 R N 2.519 123.105 120.500 0.143 0.000 3.266 389 R HA 0.326 4.666 4.340 0.000 0.000 0.224 389 R C -0.030 176.351 176.300 0.136 0.000 1.525 389 R CA 0.519 56.716 56.100 0.162 0.000 1.364 389 R CB -0.370 30.078 30.300 0.246 0.000 1.276 389 R HN 0.774 nan 8.270 nan 0.000 0.660 390 T N -2.506 112.115 114.554 0.113 0.000 2.907 390 T HA 0.485 4.835 4.350 0.000 0.000 0.290 390 T C 1.067 175.801 174.700 0.057 0.000 1.066 390 T CA -0.465 61.686 62.100 0.084 0.000 1.012 390 T CB 1.837 70.757 68.868 0.087 0.000 1.184 390 T HN 0.166 nan 8.240 nan 0.000 0.522 391 A N 0.064 122.904 122.820 0.033 0.000 1.933 391 A HA -0.029 4.291 4.320 0.000 0.000 0.218 391 A C 2.156 179.727 177.584 -0.020 0.000 1.175 391 A CA 1.856 53.896 52.037 0.004 0.000 0.628 391 A CB -1.083 17.916 19.000 -0.001 0.000 0.814 391 A HN 1.022 nan 8.150 nan 0.000 0.444 392 E N -0.119 120.079 120.200 -0.004 0.000 2.085 392 E HA -0.181 4.169 4.350 0.000 0.000 0.194 392 E C 1.789 178.366 176.600 -0.038 0.000 0.994 392 E CA 1.360 57.749 56.400 -0.018 0.000 0.801 392 E CB -0.174 29.540 29.700 0.024 0.000 0.743 392 E HN 0.645 nan 8.360 nan 0.000 0.453 393 L N 0.053 121.301 121.223 0.042 0.000 2.270 393 L HA 0.050 4.390 4.340 0.000 0.000 0.210 393 L C 0.972 177.839 176.870 -0.005 0.000 1.104 393 L CA 0.002 54.893 54.840 0.084 0.000 0.804 393 L CB 0.070 42.244 42.059 0.192 0.000 0.937 393 L HN -0.066 nan 8.230 nan 0.000 0.450 394 S N 0.749 116.441 115.700 -0.013 0.000 3.247 394 S HA -0.088 4.382 4.470 0.000 0.000 0.341 394 S C -2.166 172.473 174.600 0.064 0.000 0.924 394 S CA -0.258 57.937 58.200 -0.008 0.000 1.323 394 S CB -1.100 62.042 63.200 -0.096 0.000 0.918 394 S HN 0.246 nan 8.310 nan 0.000 0.523 395 P HA 0.353 nan 4.420 nan 0.000 0.279 395 P C -0.435 177.014 177.300 0.249 0.000 1.239 395 P CA -0.514 62.709 63.100 0.205 0.000 0.789 395 P CB 0.574 32.377 31.700 0.172 0.000 0.933 396 F N 4.079 124.128 119.950 0.164 0.000 2.361 396 F HA 0.434 4.961 4.527 0.000 0.000 0.364 396 F C -0.203 175.718 175.800 0.201 0.000 1.120 396 F CA -1.012 57.076 58.000 0.146 0.000 1.102 396 F CB 0.211 39.296 39.000 0.142 0.000 1.183 396 F HN 0.128 nan 8.300 nan 0.000 0.476 397 I N 7.428 127.874 120.570 -0.207 0.000 2.307 397 I HA 0.297 4.467 4.170 0.000 0.000 0.289 397 I C -0.920 175.060 176.117 -0.228 0.000 1.021 397 I CA -0.742 60.506 61.300 -0.087 0.000 1.224 397 I CB 1.097 39.148 38.000 0.085 0.000 1.376 397 I HN 0.210 nan 8.210 nan 0.000 0.470 398 V N 6.976 126.790 119.914 -0.167 0.000 2.417 398 V HA 0.308 4.428 4.120 0.000 0.000 0.291 398 V C -0.406 175.564 176.094 -0.207 0.000 1.024 398 V CA -0.731 61.462 62.300 -0.178 0.000 0.861 398 V CB 1.713 33.494 31.823 -0.070 0.000 0.985 398 V HN 0.417 nan 8.190 nan 0.000 0.436 399 F N 6.237 125.865 119.950 -0.538 0.000 2.411 399 F HA 0.597 5.124 4.527 0.000 0.000 0.350 399 F C -0.191 175.397 175.800 -0.353 0.000 1.114 399 F CA -0.846 56.740 58.000 -0.690 0.000 1.135 399 F CB 0.752 39.001 39.000 -1.251 0.000 1.120 399 F HN 0.251 nan 8.300 nan 0.000 0.495 400 I N 6.784 126.826 120.570 -0.880 0.000 2.328 400 I HA 0.348 4.518 4.170 0.000 0.000 0.287 400 I C 0.353 175.933 176.117 -0.895 0.000 1.012 400 I CA -0.584 60.330 61.300 -0.644 0.000 1.195 400 I CB 0.306 38.068 38.000 -0.396 0.000 1.350 400 I HN 0.691 nan 8.210 nan 0.000 0.464 401 A N 9.960 132.416 122.820 -0.607 0.000 2.286 401 A HA 0.754 5.075 4.320 0.000 0.000 0.286 401 A C -2.278 175.183 177.584 -0.205 0.000 1.097 401 A CA -1.183 50.637 52.037 -0.362 0.000 0.821 401 A CB 0.013 18.971 19.000 -0.071 0.000 1.076 401 A HN 0.461 nan 8.150 nan 0.000 0.490 402 P HA 0.093 nan 4.420 nan 0.000 0.272 402 P C 0.330 177.594 177.300 -0.060 0.000 1.240 402 P CA -0.022 63.025 63.100 -0.089 0.000 0.791 402 P CB 0.184 31.851 31.700 -0.056 0.000 0.978 403 T N 0.816 115.338 114.554 -0.054 0.000 2.934 403 T HA -0.052 4.298 4.350 0.000 0.000 0.321 403 T C 0.797 175.482 174.700 -0.025 0.000 1.080 403 T CA 0.436 62.512 62.100 -0.041 0.000 1.132 403 T CB -0.422 68.421 68.868 -0.042 0.000 1.039 403 T HN 0.530 nan 8.240 nan 0.000 0.543 404 D N 2.267 122.656 120.400 -0.018 0.000 2.440 404 D HA 0.106 4.746 4.640 0.000 0.000 0.216 404 D C 0.219 176.514 176.300 -0.010 0.000 1.150 404 D CA -0.098 53.897 54.000 -0.008 0.000 0.832 404 D CB 0.065 40.866 40.800 0.000 0.000 0.992 404 D HN 0.581 nan 8.370 nan 0.000 0.502 405 Q N 0.354 120.145 119.800 -0.016 0.000 2.230 405 Q HA 0.577 4.917 4.340 0.000 0.000 0.253 405 Q C 0.392 176.382 176.000 -0.018 0.000 0.919 405 Q CA -0.350 55.443 55.803 -0.016 0.000 0.908 405 Q CB 2.006 30.731 28.738 -0.021 0.000 1.245 405 Q HN 0.317 nan 8.270 nan 0.000 0.437 406 G N 0.847 109.638 108.800 -0.015 0.000 2.603 406 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 406 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 406 G C -0.629 174.265 174.900 -0.011 0.000 1.286 406 G CA -1.001 44.090 45.100 -0.015 0.000 0.871 406 G HN 0.503 nan 8.290 nan 0.000 0.568 407 T N 1.574 116.122 114.554 -0.010 0.000 2.930 407 T HA 0.321 4.671 4.350 0.000 0.000 0.306 407 T C 0.812 175.509 174.700 -0.006 0.000 1.045 407 T CA 0.188 62.284 62.100 -0.007 0.000 1.134 407 T CB 0.918 69.782 68.868 -0.007 0.000 0.961 407 T HN 0.501 nan 8.240 nan 0.000 0.545 408 Q N 2.979 122.777 119.800 -0.003 0.000 3.254 408 Q HA 0.081 4.421 4.340 0.000 0.000 0.315 408 Q C 0.984 176.983 176.000 -0.001 0.000 1.405 408 Q CA -0.152 55.651 55.803 -0.001 0.000 0.966 408 Q CB -0.959 27.780 28.738 0.001 0.000 1.706 408 Q HN 0.891 nan 8.270 nan 0.000 0.525 409 T N -2.509 112.043 114.554 -0.003 0.000 2.791 409 T HA 0.019 4.369 4.350 0.000 0.000 0.323 409 T C 1.255 175.955 174.700 -0.001 0.000 1.082 409 T CA -0.423 61.676 62.100 -0.003 0.000 1.084 409 T CB 1.217 70.082 68.868 -0.005 0.000 0.992 409 T HN 0.199 nan 8.240 nan 0.000 0.547 410 E N 0.916 121.117 120.200 0.000 0.000 2.150 410 E HA -0.075 4.275 4.350 0.000 0.000 0.193 410 E C 2.417 179.018 176.600 0.002 0.000 0.985 410 E CA 1.338 57.739 56.400 0.002 0.000 0.814 410 E CB -0.806 28.896 29.700 0.003 0.000 0.752 410 E HN 0.833 nan 8.360 nan 0.000 0.466 411 A N 1.008 123.828 122.820 0.000 0.000 1.877 411 A HA -0.159 4.161 4.320 0.000 0.000 0.216 411 A C 2.235 179.817 177.584 -0.002 0.000 1.186 411 A CA 1.160 53.197 52.037 -0.001 0.000 0.620 411 A CB -0.581 18.417 19.000 -0.004 0.000 0.822 411 A HN 0.252 nan 8.150 nan 0.000 0.443 412 L N -0.001 121.220 121.223 -0.004 0.000 2.083 412 L HA -0.191 4.149 4.340 0.000 0.000 0.209 412 L C 2.526 179.397 176.870 0.001 0.000 1.083 412 L CA 2.111 56.949 54.840 -0.005 0.000 0.752 412 L CB -0.621 41.434 42.059 -0.007 0.000 0.899 412 L HN 0.485 nan 8.230 nan 0.000 0.433 413 Q N -1.240 118.563 119.800 0.004 0.000 2.124 413 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 413 Q C 2.177 178.184 176.000 0.013 0.000 0.977 413 Q CA 1.562 57.371 55.803 0.010 0.000 0.850 413 Q CB -0.176 28.567 28.738 0.009 0.000 0.901 413 Q HN 0.515 nan 8.270 nan 0.000 0.429 414 Q N 0.925 120.732 119.800 0.011 0.000 2.123 414 Q HA -0.123 4.217 4.340 0.000 0.000 0.199 414 Q C 1.822 177.831 176.000 0.015 0.000 0.966 414 Q CA 0.849 56.661 55.803 0.014 0.000 0.845 414 Q CB -0.215 28.529 28.738 0.011 0.000 0.907 414 Q HN 0.250 nan 8.270 nan 0.000 0.439 415 L N 0.443 121.671 121.223 0.008 0.000 2.046 415 L HA -0.174 4.166 4.340 0.000 0.000 0.208 415 L C 2.033 178.912 176.870 0.015 0.000 1.077 415 L CA 1.932 56.773 54.840 0.003 0.000 0.747 415 L CB -0.628 41.425 42.059 -0.011 0.000 0.896 415 L HN 0.323 nan 8.230 nan 0.000 0.432 416 Q N -1.399 118.413 119.800 0.021 0.000 2.079 416 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 416 Q C 2.321 178.354 176.000 0.055 0.000 0.974 416 Q CA 1.934 57.760 55.803 0.038 0.000 0.840 416 Q CB -0.085 28.672 28.738 0.032 0.000 0.898 416 Q HN 0.279 nan 8.270 nan 0.000 0.430 417 K N 0.628 121.054 120.400 0.044 0.000 2.057 417 K HA -0.139 4.181 4.320 0.000 0.000 0.207 417 K C 1.602 178.240 176.600 0.062 0.000 1.049 417 K CA 1.569 57.886 56.287 0.049 0.000 0.931 417 K CB -0.626 31.896 32.500 0.036 0.000 0.714 417 K HN 0.411 nan 8.250 nan 0.000 0.440 418 D N -0.011 120.423 120.400 0.056 0.000 2.092 418 D HA -0.137 4.503 4.640 0.000 0.000 0.193 418 D C 2.050 178.417 176.300 0.111 0.000 0.994 418 D CA 1.813 55.853 54.000 0.067 0.000 0.828 418 D CB -0.715 40.111 40.800 0.043 0.000 0.963 418 D HN 0.286 nan 8.370 nan 0.000 0.450 419 S N 0.274 116.046 115.700 0.120 0.000 2.370 419 S HA -0.236 4.234 4.470 0.000 0.000 0.226 419 S C 1.854 176.633 174.600 0.299 0.000 1.033 419 S CA 1.742 60.077 58.200 0.225 0.000 1.011 419 S CB -0.084 63.203 63.200 0.146 0.000 0.852 419 S HN 0.068 nan 8.310 nan 0.000 0.457 420 E N 1.085 121.395 120.200 0.184 0.000 2.150 420 E HA 0.073 4.423 4.350 0.000 0.000 0.193 420 E C 1.953 178.620 176.600 0.112 0.000 0.985 420 E CA 1.251 57.734 56.400 0.138 0.000 0.814 420 E CB -0.671 29.085 29.700 0.093 0.000 0.752 420 E HN 0.535 nan 8.360 nan 0.000 0.466 421 A N 0.575 123.464 122.820 0.115 0.000 1.877 421 A HA -0.149 4.171 4.320 0.000 0.000 0.216 421 A C 2.322 179.994 177.584 0.147 0.000 1.186 421 A CA 1.604 53.703 52.037 0.104 0.000 0.620 421 A CB -0.704 18.353 19.000 0.094 0.000 0.822 421 A HN 0.347 nan 8.150 nan 0.000 0.443 422 I N -1.132 119.566 120.570 0.213 0.000 2.252 422 I HA -0.232 3.938 4.170 0.000 0.000 0.245 422 I C 2.736 179.019 176.117 0.275 0.000 1.102 422 I CA 1.550 63.043 61.300 0.323 0.000 1.385 422 I CB -0.400 37.810 38.000 0.349 0.000 1.064 422 I HN 0.374 nan 8.210 nan 0.000 0.414 423 R N 0.692 121.242 120.500 0.083 0.000 2.070 423 R HA -0.195 4.145 4.340 0.000 0.000 0.233 423 R C 2.514 178.786 176.300 -0.047 0.000 1.137 423 R CA 2.036 58.042 56.100 -0.157 0.000 0.945 423 R CB -0.367 29.750 30.300 -0.305 0.000 0.845 423 R HN 0.199 nan 8.270 nan 0.000 0.430 424 S N 0.284 115.978 115.700 -0.009 0.000 2.365 424 S HA -0.250 4.220 4.470 0.000 0.000 0.225 424 S C 1.924 176.483 174.600 -0.069 0.000 1.039 424 S CA 1.886 60.068 58.200 -0.029 0.000 1.033 424 S CB -0.159 63.038 63.200 -0.004 0.000 0.887 424 S HN 0.517 nan 8.310 nan 0.000 0.447 425 Q N -1.686 118.073 119.800 -0.069 0.000 2.137 425 Q HA -0.013 4.327 4.340 0.000 0.000 0.198 425 Q C 0.697 176.453 176.000 -0.407 0.000 0.960 425 Q CA 1.222 56.883 55.803 -0.236 0.000 0.847 425 Q CB 0.035 28.601 28.738 -0.287 0.000 0.915 425 Q HN 0.743 nan 8.270 nan 0.000 0.448 426 Y N -1.396 118.839 120.300 -0.109 0.000 2.531 426 Y HA 0.389 4.939 4.550 0.000 0.000 0.249 426 Y C 1.576 176.949 175.900 -0.878 0.000 1.168 426 Y CA 0.051 57.994 58.100 -0.262 0.000 1.226 426 Y CB 0.220 38.619 38.460 -0.102 0.000 1.177 426 Y HN 0.176 nan 8.280 nan 0.000 0.527 427 A N 0.677 123.114 122.820 -0.638 0.000 1.940 427 A HA -0.361 3.959 4.320 0.000 0.000 0.221 427 A C 1.876 179.045 177.584 -0.690 0.000 1.190 427 A CA 2.720 54.303 52.037 -0.757 0.000 0.647 427 A CB -1.147 17.698 19.000 -0.258 0.000 0.821 427 A HN 0.789 nan 8.150 nan 0.000 0.457 428 H N -4.024 114.781 119.070 -0.441 0.000 2.491 428 H HA -0.077 4.479 4.556 0.000 0.000 0.290 428 H C 1.573 176.690 175.328 -0.351 0.000 1.050 428 H CA 1.576 57.415 56.048 -0.347 0.000 1.309 428 H CB -0.570 28.991 29.762 -0.335 0.000 1.392 428 H HN 0.533 nan 8.280 nan 0.000 0.554 429 Y N 0.287 120.088 120.300 -0.832 0.000 2.439 429 Y HA 0.052 4.602 4.550 0.000 0.000 0.292 429 Y C 0.249 176.069 175.900 -0.132 0.000 1.130 429 Y CA -0.065 57.777 58.100 -0.431 0.000 1.254 429 Y CB -0.037 38.207 38.460 -0.360 0.000 1.000 429 Y HN 0.106 nan 8.280 nan 0.000 0.554 430 F N 0.972 120.932 119.950 0.018 0.000 2.427 430 F HA 0.111 4.638 4.527 0.000 0.000 0.352 430 F C 1.264 177.021 175.800 -0.071 0.000 1.100 430 F CA -1.328 56.656 58.000 -0.026 0.000 1.191 430 F CB 0.389 39.373 39.000 -0.026 0.000 1.128 430 F HN 0.051 nan 8.300 nan 0.000 0.533 431 D N 1.415 121.821 120.400 0.009 0.000 2.249 431 D HA 0.036 4.676 4.640 0.000 0.000 0.205 431 D C 0.151 176.404 176.300 -0.079 0.000 0.962 431 D CA 1.114 55.038 54.000 -0.127 0.000 0.860 431 D CB 0.534 41.035 40.800 -0.499 0.000 0.955 431 D HN 0.270 nan 8.370 nan 0.000 0.505 432 L N -0.397 120.773 121.223 -0.087 0.000 2.545 432 L HA 0.275 4.615 4.340 0.000 0.000 0.258 432 L C -1.686 175.200 176.870 0.026 0.000 0.942 432 L CA -0.336 54.506 54.840 0.005 0.000 0.855 432 L CB 2.431 44.504 42.059 0.023 0.000 1.374 432 L HN -0.387 nan 8.230 nan 0.000 0.411 433 S N 4.525 120.274 115.700 0.080 0.000 2.519 433 S HA 0.862 5.332 4.470 0.000 0.000 0.309 433 S C -0.965 173.681 174.600 0.077 0.000 1.100 433 S CA -0.513 57.750 58.200 0.105 0.000 1.059 433 S CB 1.259 64.568 63.200 0.182 0.000 1.008 433 S HN 0.539 nan 8.310 nan 0.000 0.478 434 L N 2.222 123.460 121.223 0.025 0.000 2.333 434 L HA 0.690 5.030 4.340 0.000 0.000 0.263 434 L C -0.876 175.969 176.870 -0.043 0.000 1.014 434 L CA -1.152 53.687 54.840 -0.002 0.000 0.820 434 L CB 1.906 43.954 42.059 -0.019 0.000 1.352 434 L HN 0.304 nan 8.230 nan 0.000 0.421 435 V N 0.950 120.847 119.914 -0.028 0.000 2.427 435 V HA 0.213 4.333 4.120 0.000 0.000 0.286 435 V C 0.156 176.214 176.094 -0.059 0.000 1.034 435 V CA -0.564 61.709 62.300 -0.044 0.000 0.893 435 V CB 1.527 33.341 31.823 -0.014 0.000 0.982 435 V HN 0.635 nan 8.190 nan 0.000 0.452 436 N N 4.698 123.349 118.700 -0.082 0.000 3.254 436 N HA 0.106 4.846 4.740 0.000 0.000 0.308 436 N C 0.449 175.924 175.510 -0.059 0.000 1.281 436 N CA 0.101 53.104 53.050 -0.079 0.000 1.212 436 N CB -0.374 38.053 38.487 -0.099 0.000 1.478 436 N HN 0.633 nan 8.380 nan 0.000 0.548 437 N N -0.490 118.183 118.700 -0.045 0.000 2.345 437 N HA 0.142 4.882 4.740 0.000 0.000 0.258 437 N C 0.655 176.140 175.510 -0.041 0.000 1.324 437 N CA 0.101 53.127 53.050 -0.038 0.000 0.910 437 N CB -0.930 37.541 38.487 -0.026 0.000 1.108 437 N HN 0.277 nan 8.380 nan 0.000 0.423 438 G N 0.044 108.825 108.800 -0.033 0.000 2.365 438 G HA2 0.260 4.220 3.960 0.000 0.000 0.249 438 G HA3 0.260 4.220 3.960 0.000 0.000 0.249 438 G C 1.056 175.935 174.900 -0.035 0.000 1.288 438 G CA -0.428 44.652 45.100 -0.035 0.000 0.887 438 G HN 0.189 nan 8.290 nan 0.000 0.524 439 V N 2.342 122.232 119.914 -0.041 0.000 2.515 439 V HA -0.111 4.009 4.120 0.000 0.000 0.250 439 V C 2.306 178.380 176.094 -0.035 0.000 1.058 439 V CA 1.898 64.172 62.300 -0.043 0.000 1.064 439 V CB -0.241 31.553 31.823 -0.049 0.000 0.675 439 V HN 0.635 nan 8.190 nan 0.000 0.461 440 D N -0.311 120.072 120.400 -0.028 0.000 2.144 440 D HA -0.167 4.473 4.640 0.000 0.000 0.200 440 D C 2.125 178.418 176.300 -0.011 0.000 0.978 440 D CA 1.258 55.246 54.000 -0.019 0.000 0.833 440 D CB -0.022 40.769 40.800 -0.015 0.000 0.961 440 D HN 0.588 nan 8.370 nan 0.000 0.470 441 E N 0.148 120.341 120.200 -0.011 0.000 2.106 441 E HA -0.117 4.233 4.350 0.000 0.000 0.192 441 E C 1.639 178.240 176.600 0.001 0.000 0.984 441 E CA 1.100 57.499 56.400 -0.002 0.000 0.806 441 E CB 0.190 29.888 29.700 -0.003 0.000 0.750 441 E HN 0.029 nan 8.360 nan 0.000 0.458 442 T N 1.175 115.723 114.554 -0.010 0.000 2.777 442 T HA -0.076 4.274 4.350 0.000 0.000 0.266 442 T C 1.789 176.485 174.700 -0.006 0.000 1.040 442 T CA 0.959 63.053 62.100 -0.010 0.000 1.141 442 T CB -0.109 68.741 68.868 -0.029 0.000 0.868 442 T HN 0.161 nan 8.240 nan 0.000 0.444 443 L N 0.537 121.748 121.223 -0.020 0.000 2.131 443 L HA -0.068 4.272 4.340 0.000 0.000 0.210 443 L C 2.724 179.599 176.870 0.008 0.000 1.092 443 L CA 1.262 56.087 54.840 -0.025 0.000 0.759 443 L CB -0.454 41.582 42.059 -0.038 0.000 0.903 443 L HN 0.199 nan 8.230 nan 0.000 0.435 444 K N 0.212 120.622 120.400 0.016 0.000 2.007 444 K HA -0.157 4.163 4.320 0.000 0.000 0.206 444 K C 2.467 179.095 176.600 0.046 0.000 1.047 444 K CA 1.240 57.545 56.287 0.030 0.000 0.937 444 K CB 0.140 32.654 32.500 0.023 0.000 0.718 444 K HN -0.005 nan 8.250 nan 0.000 0.438 445 K N 0.875 121.303 120.400 0.047 0.000 2.063 445 K HA -0.149 4.171 4.320 0.000 0.000 0.208 445 K C 2.045 178.707 176.600 0.103 0.000 1.048 445 K CA 1.247 57.575 56.287 0.069 0.000 0.928 445 K CB -0.732 31.806 32.500 0.063 0.000 0.713 445 K HN 0.209 nan 8.250 nan 0.000 0.442 446 L N 1.506 122.789 121.223 0.100 0.000 2.027 446 L HA -0.096 4.244 4.340 0.000 0.000 0.206 446 L C 2.289 179.257 176.870 0.163 0.000 1.074 446 L CA 1.850 56.782 54.840 0.152 0.000 0.745 446 L CB -0.803 41.306 42.059 0.083 0.000 0.898 446 L HN 0.315 nan 8.230 nan 0.000 0.433 447 Q N -0.663 119.203 119.800 0.110 0.000 2.167 447 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 447 Q C 2.139 178.220 176.000 0.135 0.000 0.970 447 Q CA 1.761 57.648 55.803 0.139 0.000 0.855 447 Q CB -0.193 28.616 28.738 0.119 0.000 0.911 447 Q HN 0.788 nan 8.270 nan 0.000 0.438 448 E N 1.082 121.338 120.200 0.094 0.000 2.046 448 E HA -0.052 4.298 4.350 0.000 0.000 0.190 448 E C 1.962 178.587 176.600 0.042 0.000 0.982 448 E CA 1.147 57.586 56.400 0.066 0.000 0.800 448 E CB -0.757 28.977 29.700 0.056 0.000 0.756 448 E HN 0.456 nan 8.360 nan 0.000 0.449 449 A N -0.478 122.378 122.820 0.060 0.000 1.933 449 A HA 0.072 4.392 4.320 0.000 0.000 0.218 449 A C 2.197 179.596 177.584 -0.307 0.000 1.175 449 A CA 1.571 53.625 52.037 0.028 0.000 0.628 449 A CB -0.589 18.554 19.000 0.239 0.000 0.814 449 A HN 0.578 nan 8.150 nan 0.000 0.444 450 F N 1.151 120.804 119.950 -0.494 0.000 2.084 450 F HA -0.157 4.370 4.527 0.000 0.000 0.296 450 F C 1.808 177.373 175.800 -0.391 0.000 1.111 450 F CA 2.046 59.578 58.000 -0.779 0.000 1.224 450 F CB -0.094 38.713 39.000 -0.321 0.000 0.991 450 F HN 0.228 nan 8.300 nan 0.000 0.471 451 D N -0.016 120.417 120.400 0.055 0.000 2.182 451 D HA -0.205 4.435 4.640 0.000 0.000 0.201 451 D C 2.059 178.311 176.300 -0.081 0.000 0.986 451 D CA 1.323 55.340 54.000 0.029 0.000 0.847 451 D CB -0.528 40.318 40.800 0.078 0.000 0.942 451 D HN 0.498 nan 8.370 nan 0.000 0.467 452 Q N 0.052 119.791 119.800 -0.102 0.000 2.378 452 Q HA 0.159 4.499 4.340 0.000 0.000 0.205 452 Q C 0.621 176.556 176.000 -0.108 0.000 0.954 452 Q CA 0.203 55.960 55.803 -0.077 0.000 0.901 452 Q CB 0.245 28.963 28.738 -0.033 0.000 0.981 452 Q HN 0.141 nan 8.270 nan 0.000 0.483 453 A N 0.309 122.994 122.820 -0.225 0.000 2.462 453 A HA 0.186 4.506 4.320 0.000 0.000 0.243 453 A C -0.149 177.357 177.584 -0.130 0.000 1.076 453 A CA -0.443 51.490 52.037 -0.174 0.000 0.773 453 A CB 0.333 19.161 19.000 -0.287 0.000 1.010 453 A HN 0.336 nan 8.150 nan 0.000 0.493 454 C N 1.824 121.094 119.300 -0.050 0.000 2.370 454 C HA 0.762 5.222 4.460 0.000 0.000 0.354 454 C C 0.901 175.874 174.990 -0.028 0.000 1.218 454 C CA -0.230 58.768 59.018 -0.034 0.000 2.154 454 C CB 0.468 28.204 27.740 -0.007 0.000 2.391 454 C HN 0.986 nan 8.230 nan 0.000 0.540 455 S N 0.578 116.261 115.700 -0.028 0.000 2.599 455 S HA 0.907 5.377 4.470 0.000 0.000 0.287 455 S C -0.783 173.811 174.600 -0.010 0.000 1.105 455 S CA -0.342 57.847 58.200 -0.018 0.000 0.899 455 S CB 1.576 64.754 63.200 -0.037 0.000 1.100 455 S HN 1.185 nan 8.310 nan 0.000 0.482 456 S N 1.182 116.879 115.700 -0.005 0.000 2.570 456 S HA 0.935 5.405 4.470 0.000 0.000 0.286 456 S C -2.588 172.009 174.600 -0.005 0.000 1.099 456 S CA -1.768 56.431 58.200 -0.003 0.000 0.913 456 S CB 0.168 63.369 63.200 0.002 0.000 1.085 456 S HN 0.731 nan 8.310 nan 0.000 0.480 457 P HA 0.499 nan 4.420 nan 0.000 0.276 457 P C -0.534 176.765 177.300 -0.002 0.000 1.261 457 P CA -0.048 63.049 63.100 -0.005 0.000 0.800 457 P CB 0.297 31.994 31.700 -0.004 0.000 1.066 458 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 458 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 458 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 458 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 458 Q HN 0.000 nan 8.270 nan 0.000 0.481