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_C 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 0.000 175.784 175.800 -0.027 0.000 0.967 279 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 279 F CB 0.000 38.986 39.000 -0.022 0.000 1.145 280 Q N 0.146 120.018 119.800 0.121 0.000 2.364 280 Q HA 0.426 4.766 4.340 0.000 0.000 0.207 280 Q C 1.367 177.384 176.000 0.028 0.000 0.970 280 Q CA 1.682 57.519 55.803 0.057 0.000 0.888 280 Q CB -0.029 28.722 28.738 0.022 0.000 0.951 280 Q HN 0.651 nan 8.270 nan 0.000 0.469 281 G N -0.894 107.920 108.800 0.024 0.000 3.356 281 G HA2 0.471 4.431 3.960 0.000 0.000 0.178 281 G HA3 0.471 4.431 3.960 0.000 0.000 0.178 281 G C -0.473 174.364 174.900 -0.105 0.000 1.130 281 G CA -0.592 44.467 45.100 -0.069 0.000 0.800 281 G HN 0.248 nan 8.290 nan 0.000 0.669 282 R N 0.448 120.789 120.500 -0.265 0.000 2.490 282 R HA 0.358 4.698 4.340 0.000 0.000 0.278 282 R C 0.248 176.536 176.300 -0.019 0.000 1.069 282 R CA -0.112 55.859 56.100 -0.216 0.000 1.080 282 R CB 1.383 31.443 30.300 -0.401 0.000 1.030 282 R HN 0.467 nan 8.270 nan 0.000 0.491 283 K N 0.047 120.421 120.400 -0.044 0.000 2.367 283 K HA 0.136 4.456 4.320 0.000 0.000 0.195 283 K C -0.163 176.569 176.600 0.219 0.000 1.060 283 K CA 0.542 56.685 56.287 -0.241 0.000 1.022 283 K CB 0.895 32.791 32.500 -1.006 0.000 0.894 283 K HN 0.447 nan 8.250 nan 0.000 0.540 284 T N 1.084 115.866 114.554 0.379 0.000 2.916 284 T HA 0.346 4.696 4.350 0.000 0.000 0.298 284 T C -1.651 173.343 174.700 0.490 0.000 1.031 284 T CA -0.724 61.624 62.100 0.414 0.000 0.993 284 T CB 2.054 71.119 68.868 0.328 0.000 1.045 284 T HN -0.110 nan 8.240 nan 0.000 0.454 285 L N 4.172 125.595 121.223 0.333 0.000 2.265 285 L HA 0.702 5.042 4.340 0.000 0.000 0.289 285 L C -1.035 175.946 176.870 0.184 0.000 1.033 285 L CA -0.419 54.593 54.840 0.287 0.000 0.814 285 L CB 0.808 42.889 42.059 0.037 0.000 1.203 285 L HN 0.480 nan 8.230 nan 0.000 0.423 286 V N 6.802 126.824 119.914 0.180 0.000 2.398 286 V HA 0.435 4.555 4.120 0.000 0.000 0.286 286 V C -0.069 176.048 176.094 0.039 0.000 1.026 286 V CA -0.525 61.830 62.300 0.092 0.000 0.868 286 V CB 1.597 33.472 31.823 0.087 0.000 0.982 286 V HN 0.581 nan 8.190 nan 0.000 0.443 287 L N 6.177 127.395 121.223 -0.009 0.000 2.298 287 L HA 0.573 4.913 4.340 0.000 0.000 0.284 287 L C -0.739 176.075 176.870 -0.093 0.000 1.013 287 L CA -0.398 54.399 54.840 -0.071 0.000 0.824 287 L CB 1.457 43.459 42.059 -0.096 0.000 1.221 287 L HN 0.384 nan 8.230 nan 0.000 0.418 288 I N 2.389 122.888 120.570 -0.119 0.000 2.493 288 I HA 0.833 5.003 4.170 0.000 0.000 0.298 288 I C 0.468 176.468 176.117 -0.195 0.000 0.998 288 I CA -0.410 60.843 61.300 -0.078 0.000 1.137 288 I CB 1.612 39.656 38.000 0.074 0.000 1.310 288 I HN 0.681 nan 8.210 nan 0.000 0.445 289 G N 3.235 111.950 108.800 -0.143 0.000 2.377 289 G HA2 0.543 4.504 3.960 0.000 0.000 0.297 289 G HA3 0.543 4.504 3.960 0.000 0.000 0.297 289 G C -1.346 173.489 174.900 -0.108 0.000 1.547 289 G CA -0.464 44.479 45.100 -0.263 0.000 0.833 289 G HN 0.740 nan 8.290 nan 0.000 0.583 290 A N 0.717 123.492 122.820 -0.075 0.000 2.511 290 A HA 0.615 4.935 4.320 0.000 0.000 0.242 290 A C 1.185 178.724 177.584 -0.076 0.000 1.069 290 A CA 0.855 52.872 52.037 -0.033 0.000 0.763 290 A CB 0.305 19.303 19.000 -0.003 0.000 1.001 290 A HN 1.973 nan 8.150 nan 0.000 0.498 291 S N 1.285 116.943 115.700 -0.070 0.000 2.642 291 S HA 0.335 4.805 4.470 0.000 0.000 0.308 291 S C 1.584 176.134 174.600 -0.083 0.000 1.255 291 S CA 1.505 59.651 58.200 -0.090 0.000 1.057 291 S CB -0.327 62.819 63.200 -0.088 0.000 0.785 291 S HN 2.435 nan 8.310 nan 0.000 0.500 292 G N 2.150 110.891 108.800 -0.098 0.000 2.199 292 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 292 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 292 G C 0.821 175.665 174.900 -0.093 0.000 0.982 292 G CA 0.615 45.662 45.100 -0.088 0.000 0.632 292 G HN 1.698 nan 8.290 nan 0.000 0.529 293 V N -1.784 118.065 119.914 -0.109 0.000 2.913 293 V HA 0.453 4.573 4.120 0.000 0.000 0.260 293 V C 2.032 178.056 176.094 -0.116 0.000 1.098 293 V CA 1.901 64.128 62.300 -0.123 0.000 1.121 293 V CB -0.456 31.262 31.823 -0.176 0.000 0.714 293 V HN 2.340 nan 8.190 nan 0.000 0.487 294 G N 0.276 109.010 108.800 -0.110 0.000 2.135 294 G HA2 -0.213 3.747 3.960 0.000 0.000 0.183 294 G HA3 -0.213 3.747 3.960 0.000 0.000 0.183 294 G C 0.705 175.558 174.900 -0.078 0.000 1.004 294 G CA 0.298 45.350 45.100 -0.080 0.000 0.677 294 G HN 0.457 nan 8.290 nan 0.000 0.512 295 R N 0.851 121.277 120.500 -0.123 0.000 2.096 295 R HA -0.082 4.258 4.340 0.000 0.000 0.235 295 R C 3.005 179.218 176.300 -0.144 0.000 1.127 295 R CA 2.051 58.066 56.100 -0.142 0.000 0.968 295 R CB -0.301 29.906 30.300 -0.155 0.000 0.861 295 R HN 0.680 nan 8.270 nan 0.000 0.440 296 S N -0.216 115.399 115.700 -0.142 0.000 2.419 296 S HA -0.192 4.278 4.470 0.000 0.000 0.233 296 S C 1.818 176.340 174.600 -0.130 0.000 1.016 296 S CA 1.321 59.409 58.200 -0.187 0.000 0.974 296 S CB -0.330 62.755 63.200 -0.192 0.000 0.786 296 S HN 0.400 nan 8.310 nan 0.000 0.492 297 H N 1.687 120.650 119.070 -0.178 0.000 2.389 297 H HA 0.217 4.773 4.556 0.000 0.000 0.299 297 H C 1.712 176.944 175.328 -0.159 0.000 1.081 297 H CA 1.675 57.631 56.048 -0.153 0.000 1.345 297 H CB -0.437 29.250 29.762 -0.123 0.000 1.393 297 H HN 0.456 nan 8.280 nan 0.000 0.520 298 I N 0.316 120.780 120.570 -0.177 0.000 2.202 298 I HA -0.261 3.909 4.170 0.000 0.000 0.242 298 I C 2.615 178.568 176.117 -0.272 0.000 1.091 298 I CA 1.536 62.693 61.300 -0.237 0.000 1.368 298 I CB -0.373 37.516 38.000 -0.187 0.000 1.058 298 I HN 0.259 nan 8.210 nan 0.000 0.410 299 K N 1.373 121.617 120.400 -0.260 0.000 2.044 299 K HA -0.250 4.070 4.320 0.000 0.000 0.210 299 K C 1.837 178.264 176.600 -0.287 0.000 1.049 299 K CA 2.082 58.193 56.287 -0.293 0.000 0.927 299 K CB -0.206 32.089 32.500 -0.341 0.000 0.713 299 K HN 0.267 nan 8.250 nan 0.000 0.443 300 N N 0.666 119.201 118.700 -0.274 0.000 2.244 300 N HA -0.110 4.630 4.740 0.000 0.000 0.183 300 N C 1.687 177.067 175.510 -0.217 0.000 1.016 300 N CA 1.355 54.270 53.050 -0.225 0.000 0.866 300 N CB -0.303 38.081 38.487 -0.171 0.000 0.980 300 N HN 0.398 nan 8.380 nan 0.000 0.430 301 A N 0.909 123.557 122.820 -0.285 0.000 1.929 301 A HA 0.044 4.364 4.320 0.000 0.000 0.216 301 A C 2.369 179.831 177.584 -0.204 0.000 1.176 301 A CA 0.527 52.411 52.037 -0.255 0.000 0.628 301 A CB -0.548 18.259 19.000 -0.323 0.000 0.816 301 A HN 0.162 nan 8.150 nan 0.000 0.444 302 L N -0.487 120.580 121.223 -0.260 0.000 2.012 302 L HA -0.210 4.130 4.340 0.000 0.000 0.210 302 L C 2.552 179.340 176.870 -0.137 0.000 1.073 302 L CA 1.290 55.950 54.840 -0.300 0.000 0.748 302 L CB -0.526 41.158 42.059 -0.624 0.000 0.891 302 L HN 0.382 nan 8.230 nan 0.000 0.431 303 L N -1.162 119.990 121.223 -0.118 0.000 2.079 303 L HA -0.243 4.097 4.340 0.000 0.000 0.210 303 L C 2.804 179.671 176.870 -0.006 0.000 1.081 303 L CA 1.436 56.269 54.840 -0.012 0.000 0.752 303 L CB -0.522 41.516 42.059 -0.035 0.000 0.896 303 L HN 0.278 nan 8.230 nan 0.000 0.433 304 S N -0.805 114.866 115.700 -0.049 0.000 2.387 304 S HA -0.237 4.233 4.470 0.000 0.000 0.226 304 S C 1.944 176.532 174.600 -0.020 0.000 1.026 304 S CA 1.430 59.607 58.200 -0.039 0.000 0.972 304 S CB -0.006 63.155 63.200 -0.065 0.000 0.814 304 S HN 0.510 nan 8.310 nan 0.000 0.477 305 Q N -0.121 119.665 119.800 -0.022 0.000 2.302 305 Q HA 0.176 4.516 4.340 0.000 0.000 0.202 305 Q C -0.055 175.969 176.000 0.040 0.000 0.936 305 Q CA 0.752 56.553 55.803 -0.003 0.000 0.886 305 Q CB 0.173 28.898 28.738 -0.023 0.000 0.986 305 Q HN 0.518 nan 8.270 nan 0.000 0.487 306 N N 0.353 119.106 118.700 0.089 0.000 2.664 306 N HA 0.157 4.897 4.740 0.000 0.000 0.287 306 N C -2.405 173.196 175.510 0.152 0.000 1.869 306 N CA -0.816 52.321 53.050 0.145 0.000 0.832 306 N CB 1.670 40.338 38.487 0.302 0.000 1.293 306 N HN 0.162 nan 8.380 nan 0.000 0.498 307 P HA -0.060 nan 4.420 nan 0.000 0.226 307 P C 0.729 178.054 177.300 0.043 0.000 1.153 307 P CA 0.978 64.120 63.100 0.070 0.000 0.777 307 P CB 0.497 32.219 31.700 0.037 0.000 0.794 308 E N -0.160 120.048 120.200 0.013 0.000 2.299 308 E HA -0.042 4.308 4.350 0.000 0.000 0.193 308 E C 2.013 178.566 176.600 -0.078 0.000 0.998 308 E CA 0.635 57.022 56.400 -0.023 0.000 0.851 308 E CB -0.380 29.303 29.700 -0.027 0.000 0.795 308 E HN 0.439 nan 8.360 nan 0.000 0.492 309 K N -1.356 118.959 120.400 -0.141 0.000 2.202 309 K HA 0.117 4.438 4.320 0.000 0.000 0.201 309 K C -0.307 175.995 176.600 -0.496 0.000 1.051 309 K CA 0.474 56.521 56.287 -0.400 0.000 0.977 309 K CB 0.294 32.392 32.500 -0.670 0.000 0.792 309 K HN 0.121 nan 8.250 nan 0.000 0.469 310 F N 0.491 120.441 119.950 0.001 0.000 2.508 310 F HA 0.400 4.927 4.527 0.000 0.000 0.325 310 F C -0.524 175.288 175.800 0.020 0.000 1.090 310 F CA -0.977 57.022 58.000 -0.001 0.000 0.945 310 F CB 1.994 40.969 39.000 -0.042 0.000 1.156 310 F HN -0.373 nan 8.300 nan 0.000 0.463 311 V N 2.359 122.413 119.914 0.234 0.000 2.841 311 V HA 0.304 4.424 4.120 0.000 0.000 0.310 311 V C -1.577 174.620 176.094 0.172 0.000 1.090 311 V CA -1.126 61.268 62.300 0.157 0.000 0.930 311 V CB 2.117 33.993 31.823 0.088 0.000 1.014 311 V HN 0.583 nan 8.190 nan 0.000 0.425 312 Y N 6.653 126.959 120.300 0.010 0.000 2.335 312 Y HA 0.634 5.184 4.550 0.000 0.000 0.339 312 Y C -2.219 173.659 175.900 -0.036 0.000 0.987 312 Y CA -2.792 55.292 58.100 -0.027 0.000 1.140 312 Y CB 1.893 40.317 38.460 -0.061 0.000 1.173 312 Y HN 0.468 nan 8.280 nan 0.000 0.486 313 P HA 0.063 nan 4.420 nan 0.000 0.275 313 P C -0.652 176.299 177.300 -0.583 0.000 1.276 313 P CA 0.017 62.860 63.100 -0.428 0.000 0.782 313 P CB 0.859 32.373 31.700 -0.310 0.000 0.851 314 V N 7.208 126.935 119.914 -0.312 0.000 2.539 314 V HA -0.016 4.104 4.120 0.000 0.000 0.300 314 V C -1.360 174.602 176.094 -0.220 0.000 1.019 314 V CA -0.568 61.556 62.300 -0.293 0.000 1.160 314 V CB -0.558 31.063 31.823 -0.336 0.000 0.901 314 V HN 0.583 nan 8.190 nan 0.000 0.481 315 P HA 0.254 nan 4.420 nan 0.000 0.274 315 P C -1.081 176.245 177.300 0.044 0.000 1.246 315 P CA -0.314 62.810 63.100 0.039 0.000 0.795 315 P CB 0.582 32.366 31.700 0.140 0.000 1.006 316 Y N -0.960 119.486 120.300 0.244 0.000 2.387 316 Y HA 0.556 5.106 4.550 0.000 0.000 0.330 316 Y C 1.170 177.089 175.900 0.032 0.000 1.133 316 Y CA 0.159 58.373 58.100 0.188 0.000 1.152 316 Y CB 1.968 40.600 38.460 0.288 0.000 1.215 316 Y HN 0.259 nan 8.280 nan 0.000 0.466 317 T N -0.247 114.288 114.554 -0.032 0.000 2.923 317 T HA 0.240 4.590 4.350 0.000 0.000 0.311 317 T C 0.352 174.916 174.700 -0.227 0.000 1.183 317 T CA -0.320 61.540 62.100 -0.401 0.000 1.020 317 T CB 1.026 69.328 68.868 -0.942 0.000 1.165 317 T HN 0.731 nan 8.240 nan 0.000 0.482 318 T N 0.627 115.013 114.554 -0.280 0.000 3.086 318 T HA 0.254 4.604 4.350 0.000 0.000 0.250 318 T C 0.791 175.422 174.700 -0.115 0.000 1.074 318 T CA -0.312 61.716 62.100 -0.120 0.000 0.988 318 T CB -0.124 68.685 68.868 -0.098 0.000 0.988 318 T HN 0.570 nan 8.240 nan 0.000 0.530 319 R N 2.402 122.772 120.500 -0.218 0.000 2.449 319 R HA 0.215 4.555 4.340 0.000 0.000 0.296 319 R C -2.669 173.658 176.300 0.046 0.000 1.047 319 R CA -1.497 54.547 56.100 -0.095 0.000 1.018 319 R CB -0.067 30.157 30.300 -0.126 0.000 0.962 319 R HN 0.105 nan 8.270 nan 0.000 0.428 320 P HA 0.024 nan 4.420 nan 0.000 0.262 320 P C -2.383 174.812 177.300 -0.175 0.000 1.182 320 P CA -0.694 62.370 63.100 -0.060 0.000 0.761 320 P CB 0.271 31.937 31.700 -0.057 0.000 0.795 321 P HA 0.155 nan 4.420 nan 0.000 0.275 321 P C -0.006 177.087 177.300 -0.345 0.000 1.228 321 P CA -0.065 62.559 63.100 -0.794 0.000 0.786 321 P CB 0.872 31.825 31.700 -1.245 0.000 0.927 322 R N 0.825 121.185 120.500 -0.234 0.000 2.822 322 R HA 0.258 4.598 4.340 0.000 0.000 0.277 322 R C 1.861 178.085 176.300 -0.128 0.000 1.102 322 R CA -0.054 55.973 56.100 -0.122 0.000 1.207 322 R CB -0.231 30.038 30.300 -0.051 0.000 1.139 322 R HN 0.427 nan 8.270 nan 0.000 0.557 323 K N 0.863 121.216 120.400 -0.077 0.000 2.217 323 K HA -0.092 4.228 4.320 0.000 0.000 0.202 323 K C 2.310 178.882 176.600 -0.045 0.000 1.051 323 K CA 1.957 58.207 56.287 -0.061 0.000 0.952 323 K CB -1.230 31.246 32.500 -0.040 0.000 0.736 323 K HN 0.771 nan 8.250 nan 0.000 0.453 324 S N 0.622 116.302 115.700 -0.033 0.000 2.399 324 S HA 0.216 4.686 4.470 0.000 0.000 0.231 324 S C 1.415 176.015 174.600 -0.000 0.000 1.022 324 S CA 1.403 59.597 58.200 -0.010 0.000 0.983 324 S CB -0.347 62.855 63.200 0.004 0.000 0.803 324 S HN 0.908 nan 8.310 nan 0.000 0.480 325 E N -0.082 120.110 120.200 -0.014 0.000 2.248 325 E HA 0.636 4.986 4.350 0.000 0.000 0.272 325 E C -0.409 176.215 176.600 0.039 0.000 1.008 325 E CA -0.183 56.240 56.400 0.039 0.000 0.856 325 E CB 0.202 29.959 29.700 0.095 0.000 1.120 325 E HN 0.810 nan 8.360 nan 0.000 0.397 326 E N 1.283 121.549 120.200 0.110 0.000 2.166 326 E HA 0.473 4.823 4.350 0.000 0.000 0.275 326 E C -0.615 176.106 176.600 0.202 0.000 0.941 326 E CA -0.410 56.054 56.400 0.106 0.000 0.784 326 E CB 1.125 30.865 29.700 0.065 0.000 1.115 326 E HN 0.666 nan 8.360 nan 0.000 0.399 327 D N 0.812 121.333 120.400 0.202 0.000 2.458 327 D HA 0.389 5.029 4.640 0.000 0.000 0.243 327 D C 1.395 177.731 176.300 0.059 0.000 1.146 327 D CA 2.179 56.331 54.000 0.253 0.000 0.877 327 D CB 0.522 41.467 40.800 0.241 0.000 1.176 327 D HN 0.958 nan 8.370 nan 0.000 0.461 328 G N 3.047 111.750 108.800 -0.161 0.000 2.176 328 G HA2 -0.340 3.620 3.960 0.000 0.000 0.253 328 G HA3 -0.340 3.620 3.960 0.000 0.000 0.253 328 G C 1.111 175.843 174.900 -0.281 0.000 0.979 328 G CA 0.865 45.728 45.100 -0.395 0.000 0.641 328 G HN 0.621 nan 8.290 nan 0.000 0.530 329 K N 0.186 120.498 120.400 -0.147 0.000 2.107 329 K HA 0.525 4.845 4.320 0.000 0.000 0.211 329 K C 2.565 179.084 176.600 -0.135 0.000 1.024 329 K CA 2.348 58.584 56.287 -0.085 0.000 0.953 329 K CB -0.681 31.821 32.500 0.003 0.000 0.831 329 K HN 0.556 nan 8.250 nan 0.000 0.454 330 E N -0.944 119.191 120.200 -0.108 0.000 2.190 330 E HA 0.167 4.517 4.350 0.000 0.000 0.191 330 E C -0.115 176.084 176.600 -0.667 0.000 0.978 330 E CA 0.851 57.088 56.400 -0.272 0.000 0.839 330 E CB -0.236 29.420 29.700 -0.073 0.000 0.787 330 E HN 0.382 nan 8.360 nan 0.000 0.473 331 Y N -1.464 118.628 120.300 -0.347 0.000 2.625 331 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 331 Y C -0.426 174.979 175.900 -0.825 0.000 1.123 331 Y CA -1.400 56.325 58.100 -0.625 0.000 1.046 331 Y CB 1.845 39.746 38.460 -0.933 0.000 1.299 331 Y HN 0.152 nan 8.280 nan 0.000 0.464 332 H N 1.983 120.747 119.070 -0.511 0.000 2.594 332 H HA 0.294 4.850 4.556 0.000 0.000 0.304 332 H C -1.315 173.803 175.328 -0.349 0.000 1.068 332 H CA -0.504 55.268 56.048 -0.459 0.000 1.308 332 H CB 0.515 29.751 29.762 -0.876 0.000 1.409 332 H HN 0.389 nan 8.280 nan 0.000 0.460 333 F N 4.857 124.887 119.950 0.133 0.000 2.404 333 F HA 0.250 4.777 4.527 0.000 0.000 0.358 333 F C 1.034 176.903 175.800 0.115 0.000 1.120 333 F CA -0.517 57.535 58.000 0.087 0.000 1.144 333 F CB 0.354 39.379 39.000 0.041 0.000 1.133 333 F HN 0.393 nan 8.300 nan 0.000 0.495 334 I N -0.956 119.764 120.570 0.249 0.000 3.322 334 I HA 0.769 4.939 4.170 0.000 0.000 0.313 334 I C -0.268 175.921 176.117 0.119 0.000 1.129 334 I CA -1.163 60.253 61.300 0.194 0.000 0.963 334 I CB 1.985 40.120 38.000 0.224 0.000 1.273 334 I HN 0.396 nan 8.210 nan 0.000 0.473 335 S N -0.126 115.624 115.700 0.082 0.000 2.693 335 S HA 0.319 4.789 4.470 0.000 0.000 0.276 335 S C 0.716 175.332 174.600 0.026 0.000 1.192 335 S CA -0.113 58.114 58.200 0.045 0.000 0.994 335 S CB 1.267 64.487 63.200 0.034 0.000 1.012 335 S HN 0.713 nan 8.310 nan 0.000 0.550 336 T N 1.312 115.870 114.554 0.008 0.000 2.915 336 T HA -0.041 4.309 4.350 0.000 0.000 0.269 336 T C 1.382 176.080 174.700 -0.003 0.000 1.071 336 T CA 1.274 63.370 62.100 -0.005 0.000 1.132 336 T CB -0.281 68.582 68.868 -0.009 0.000 0.878 336 T HN 0.621 nan 8.240 nan 0.000 0.479 337 E N 1.234 121.435 120.200 0.003 0.000 2.086 337 E HA -0.024 4.326 4.350 0.000 0.000 0.190 337 E C 2.138 178.737 176.600 -0.001 0.000 0.975 337 E CA 0.607 57.006 56.400 -0.001 0.000 0.813 337 E CB -0.338 29.362 29.700 0.001 0.000 0.768 337 E HN 0.592 nan 8.360 nan 0.000 0.457 338 E N 0.584 120.788 120.200 0.007 0.000 2.058 338 E HA -0.220 4.130 4.350 0.000 0.000 0.194 338 E C 2.067 178.671 176.600 0.006 0.000 0.997 338 E CA 1.420 57.822 56.400 0.002 0.000 0.801 338 E CB -0.045 29.666 29.700 0.018 0.000 0.746 338 E HN 0.024 nan 8.360 nan 0.000 0.450 339 M N 0.160 119.777 119.600 0.028 0.000 2.108 339 M HA -0.145 4.335 4.480 0.000 0.000 0.261 339 M C 2.121 178.431 176.300 0.016 0.000 1.066 339 M CA 1.806 57.138 55.300 0.053 0.000 1.107 339 M CB -0.375 32.226 32.600 0.001 0.000 1.356 339 M HN -0.004 nan 8.290 nan 0.000 0.406 340 T N 0.272 114.815 114.554 -0.019 0.000 2.821 340 T HA -0.077 4.273 4.350 0.000 0.000 0.267 340 T C 1.863 176.539 174.700 -0.039 0.000 1.046 340 T CA 1.433 63.509 62.100 -0.040 0.000 1.139 340 T CB -0.130 68.722 68.868 -0.027 0.000 0.871 340 T HN 0.449 nan 8.240 nan 0.000 0.454 341 R N 0.858 121.340 120.500 -0.029 0.000 2.093 341 R HA 0.051 4.391 4.340 0.000 0.000 0.224 341 R C 2.349 178.615 176.300 -0.056 0.000 1.101 341 R CA 0.976 57.053 56.100 -0.037 0.000 0.979 341 R CB -0.226 30.053 30.300 -0.035 0.000 0.877 341 R HN 0.279 nan 8.270 nan 0.000 0.441 342 N N 1.196 119.860 118.700 -0.060 0.000 2.104 342 N HA -0.158 4.582 4.740 0.000 0.000 0.190 342 N C 1.809 177.275 175.510 -0.074 0.000 1.024 342 N CA 1.293 54.259 53.050 -0.140 0.000 0.853 342 N CB -0.214 38.137 38.487 -0.228 0.000 1.008 342 N HN 0.190 nan 8.380 nan 0.000 0.424 343 I N 0.638 121.214 120.570 0.010 0.000 2.179 343 I HA -0.248 3.922 4.170 0.000 0.000 0.242 343 I C 2.190 178.254 176.117 -0.088 0.000 1.088 343 I CA 1.248 62.469 61.300 -0.131 0.000 1.357 343 I CB -0.243 37.480 38.000 -0.463 0.000 1.051 343 I HN 0.188 nan 8.210 nan 0.000 0.409 344 S N 0.877 116.540 115.700 -0.061 0.000 2.461 344 S HA 0.048 4.518 4.470 0.000 0.000 0.228 344 S C 1.856 176.450 174.600 -0.010 0.000 1.005 344 S CA 0.508 58.695 58.200 -0.023 0.000 0.942 344 S CB -0.305 62.884 63.200 -0.018 0.000 0.776 344 S HN 0.337 nan 8.310 nan 0.000 0.514 345 A N 1.778 124.580 122.820 -0.030 0.000 2.291 345 A HA 0.256 4.576 4.320 0.000 0.000 0.220 345 A C 0.736 178.314 177.584 -0.010 0.000 1.262 345 A CA -0.265 51.754 52.037 -0.030 0.000 0.867 345 A CB -0.944 18.020 19.000 -0.061 0.000 0.888 345 A HN 0.504 nan 8.150 nan 0.000 0.487 346 N N 0.254 118.974 118.700 0.033 0.000 2.708 346 N HA -0.175 4.565 4.740 0.000 0.000 0.251 346 N C 0.411 176.013 175.510 0.153 0.000 1.017 346 N CA 1.227 54.349 53.050 0.121 0.000 0.742 346 N CB -0.659 37.901 38.487 0.123 0.000 0.943 346 N HN 0.784 nan 8.380 nan 0.000 0.539 347 E N -1.126 119.066 120.200 -0.013 0.000 2.478 347 E HA 0.018 4.368 4.350 0.000 0.000 0.194 347 E C -0.184 176.268 176.600 -0.247 0.000 1.045 347 E CA 0.379 56.694 56.400 -0.141 0.000 0.868 347 E CB 0.197 29.638 29.700 -0.430 0.000 0.885 347 E HN 0.243 nan 8.360 nan 0.000 0.505 348 F N 0.737 120.713 119.950 0.042 0.000 2.427 348 F HA 0.110 4.637 4.527 0.000 0.000 0.346 348 F C 0.898 176.450 175.800 -0.412 0.000 1.120 348 F CA -0.756 57.176 58.000 -0.114 0.000 1.033 348 F CB 1.288 40.320 39.000 0.053 0.000 1.126 348 F HN -0.129 nan 8.300 nan 0.000 0.462 349 L N 1.537 122.278 121.223 -0.804 0.000 2.046 349 L HA 0.038 4.378 4.340 0.000 0.000 0.208 349 L C 0.396 177.114 176.870 -0.254 0.000 1.077 349 L CA 1.955 56.181 54.840 -1.024 0.000 0.747 349 L CB -0.280 41.285 42.059 -0.824 0.000 0.896 349 L HN 0.670 nan 8.230 nan 0.000 0.432 350 E N -1.441 118.725 120.200 -0.056 0.000 2.366 350 E HA 0.460 4.810 4.350 0.000 0.000 0.278 350 E C -1.628 175.030 176.600 0.097 0.000 0.923 350 E CA -0.758 55.629 56.400 -0.021 0.000 0.761 350 E CB 1.558 31.214 29.700 -0.073 0.000 1.231 350 E HN 0.064 nan 8.360 nan 0.000 0.443 351 F N 0.509 120.395 119.950 -0.106 0.000 2.693 351 F HA 0.896 5.423 4.527 0.000 0.000 0.309 351 F C -0.523 175.223 175.800 -0.090 0.000 1.129 351 F CA -0.272 57.603 58.000 -0.207 0.000 0.948 351 F CB 1.508 40.243 39.000 -0.441 0.000 1.315 351 F HN 0.583 nan 8.300 nan 0.000 0.447 352 G N 0.327 109.185 108.800 0.096 0.000 2.441 352 G HA2 0.570 4.530 3.960 0.000 0.000 0.294 352 G HA3 0.570 4.530 3.960 0.000 0.000 0.294 352 G C -2.032 172.988 174.900 0.200 0.000 1.393 352 G CA -0.447 44.688 45.100 0.058 0.000 0.796 352 G HN 1.358 nan 8.290 nan 0.000 0.494 353 S N -1.326 114.484 115.700 0.183 0.000 2.536 353 S HA 0.811 5.281 4.470 0.000 0.000 0.298 353 S C -1.391 173.392 174.600 0.304 0.000 1.083 353 S CA -0.819 57.533 58.200 0.254 0.000 0.995 353 S CB 2.256 65.550 63.200 0.155 0.000 1.058 353 S HN 1.638 nan 8.310 nan 0.000 0.488 354 Y N 1.256 121.686 120.300 0.218 0.000 2.362 354 Y HA 0.346 4.896 4.550 0.000 0.000 0.326 354 Y C -0.311 175.682 175.900 0.154 0.000 1.083 354 Y CA -0.426 57.737 58.100 0.105 0.000 1.073 354 Y CB 1.289 39.700 38.460 -0.081 0.000 1.211 354 Y HN 0.979 nan 8.280 nan 0.000 0.433 355 Q N 4.601 124.169 119.800 -0.387 0.000 2.451 355 Q HA -0.228 4.112 4.340 0.000 0.000 0.305 355 Q C 0.987 176.927 176.000 -0.099 0.000 1.345 355 Q CA 1.295 56.894 55.803 -0.341 0.000 0.854 355 Q CB -1.524 26.882 28.738 -0.553 0.000 1.162 355 Q HN 1.536 nan 8.270 nan 0.000 0.440 356 G N -0.508 108.275 108.800 -0.030 0.000 2.153 356 G HA2 -0.331 3.629 3.960 0.000 0.000 0.252 356 G HA3 -0.331 3.629 3.960 0.000 0.000 0.252 356 G C -0.184 174.730 174.900 0.023 0.000 0.994 356 G CA 0.567 45.668 45.100 0.001 0.000 0.698 356 G HN 0.538 nan 8.290 nan 0.000 0.521 357 N N -0.738 118.010 118.700 0.080 0.000 2.265 357 N HA 0.726 5.466 4.740 0.000 0.000 0.300 357 N C -0.146 175.401 175.510 0.062 0.000 1.148 357 N CA -0.979 52.084 53.050 0.021 0.000 0.772 357 N CB 0.984 39.442 38.487 -0.048 0.000 1.434 357 N HN -0.004 nan 8.380 nan 0.000 0.481 358 M N 1.670 121.205 119.600 -0.108 0.000 2.314 358 M HA 0.466 4.947 4.480 0.000 0.000 0.342 358 M C -1.248 174.874 176.300 -0.296 0.000 1.171 358 M CA -0.062 55.211 55.300 -0.046 0.000 1.098 358 M CB 0.330 32.892 32.600 -0.064 0.000 1.559 358 M HN 0.544 nan 8.290 nan 0.000 0.459 359 F N -0.194 119.747 119.950 -0.016 0.000 2.588 359 F HA 0.756 5.283 4.527 0.000 0.000 0.310 359 F C 0.421 176.159 175.800 -0.103 0.000 1.082 359 F CA -0.633 57.360 58.000 -0.011 0.000 0.929 359 F CB 2.617 41.645 39.000 0.047 0.000 1.254 359 F HN 0.595 nan 8.300 nan 0.000 0.455 360 G N 0.337 109.182 108.800 0.075 0.000 2.703 360 G HA2 0.539 4.499 3.960 0.000 0.000 0.294 360 G HA3 0.539 4.499 3.960 0.000 0.000 0.294 360 G C -1.915 173.171 174.900 0.310 0.000 1.451 360 G CA -0.745 44.289 45.100 -0.109 0.000 0.869 360 G HN 0.465 nan 8.290 nan 0.000 0.516 361 T N 1.815 116.563 114.554 0.324 0.000 2.770 361 T HA 0.413 4.763 4.350 0.000 0.000 0.283 361 T C 0.104 174.961 174.700 0.262 0.000 0.988 361 T CA -0.485 61.776 62.100 0.268 0.000 0.957 361 T CB 1.237 70.125 68.868 0.034 0.000 0.930 361 T HN 0.375 nan 8.240 nan 0.000 0.443 362 K N 2.522 123.023 120.400 0.169 0.000 2.249 362 K HA 0.259 4.579 4.320 0.000 0.000 0.280 362 K C 0.514 177.027 176.600 -0.146 0.000 1.033 362 K CA -0.407 55.798 56.287 -0.136 0.000 0.946 362 K CB 0.629 32.997 32.500 -0.220 0.000 1.005 362 K HN 0.443 nan 8.250 nan 0.000 0.469 363 F N 1.559 121.432 119.950 -0.129 0.000 2.087 363 F HA -0.269 4.258 4.527 0.000 0.000 0.299 363 F C 2.403 177.993 175.800 -0.350 0.000 1.100 363 F CA 1.674 59.527 58.000 -0.245 0.000 1.226 363 F CB -0.321 38.616 39.000 -0.105 0.000 0.983 363 F HN 0.671 nan 8.300 nan 0.000 0.479 364 E N 0.118 120.358 120.200 0.067 0.000 2.160 364 E HA -0.160 4.190 4.350 0.000 0.000 0.195 364 E C 1.986 178.592 176.600 0.010 0.000 0.991 364 E CA 1.975 58.422 56.400 0.078 0.000 0.810 364 E CB -0.587 29.147 29.700 0.057 0.000 0.742 364 E HN 0.331 nan 8.360 nan 0.000 0.466 365 T N -0.296 114.247 114.554 -0.018 0.000 2.746 365 T HA -0.124 4.226 4.350 0.000 0.000 0.267 365 T C 1.896 176.545 174.700 -0.085 0.000 1.039 365 T CA 1.453 63.545 62.100 -0.014 0.000 1.142 365 T CB -0.353 68.532 68.868 0.030 0.000 0.866 365 T HN 0.032 nan 8.240 nan 0.000 0.444 366 V N 1.451 121.261 119.914 -0.173 0.000 2.307 366 V HA -0.179 3.941 4.120 0.000 0.000 0.245 366 V C 2.471 178.391 176.094 -0.290 0.000 1.045 366 V CA 1.550 63.683 62.300 -0.278 0.000 1.024 366 V CB -0.750 30.898 31.823 -0.292 0.000 0.651 366 V HN 0.540 nan 8.190 nan 0.000 0.449 367 H N -0.164 118.901 119.070 -0.008 0.000 2.422 367 H HA -0.169 4.387 4.556 0.000 0.000 0.298 367 H C 2.417 177.778 175.328 0.056 0.000 1.098 367 H CA 1.794 57.878 56.048 0.061 0.000 1.315 367 H CB -0.530 29.285 29.762 0.088 0.000 1.382 367 H HN 0.504 nan 8.280 nan 0.000 0.523 368 Q N 0.582 120.450 119.800 0.114 0.000 2.230 368 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 368 Q C 2.491 178.538 176.000 0.078 0.000 0.963 368 Q CA 0.655 56.514 55.803 0.093 0.000 0.866 368 Q CB -0.399 28.376 28.738 0.062 0.000 0.931 368 Q HN 0.636 nan 8.270 nan 0.000 0.452 369 I N -0.479 120.098 120.570 0.012 0.000 2.286 369 I HA -0.151 4.019 4.170 0.000 0.000 0.245 369 I C 2.339 178.571 176.117 0.192 0.000 1.104 369 I CA 1.627 62.948 61.300 0.036 0.000 1.397 369 I CB -0.374 37.593 38.000 -0.055 0.000 1.072 369 I HN 0.482 nan 8.210 nan 0.000 0.417 370 H N 0.327 119.527 119.070 0.216 0.000 2.421 370 H HA -0.169 4.387 4.556 0.000 0.000 0.298 370 H C 2.174 177.697 175.328 0.325 0.000 1.087 370 H CA 0.952 57.191 56.048 0.318 0.000 1.330 370 H CB 0.080 29.955 29.762 0.188 0.000 1.388 370 H HN 0.199 nan 8.280 nan 0.000 0.526 371 K N 0.991 121.581 120.400 0.318 0.000 2.148 371 K HA -0.136 4.184 4.320 0.000 0.000 0.204 371 K C 1.443 178.131 176.600 0.146 0.000 1.050 371 K CA 1.140 57.551 56.287 0.207 0.000 0.942 371 K CB 0.167 32.753 32.500 0.144 0.000 0.724 371 K HN 0.439 nan 8.250 nan 0.000 0.446 372 Q N 0.091 119.972 119.800 0.134 0.000 2.415 372 Q HA 0.025 4.365 4.340 0.000 0.000 0.206 372 Q C -0.523 175.497 176.000 0.033 0.000 0.946 372 Q CA 0.144 55.989 55.803 0.070 0.000 0.951 372 Q CB 0.020 28.794 28.738 0.060 0.000 1.026 372 Q HN 0.355 nan 8.270 nan 0.000 0.510 373 N N 0.494 119.235 118.700 0.069 0.000 2.725 373 N HA -0.190 4.550 4.740 0.000 0.000 0.249 373 N C -1.169 174.236 175.510 -0.176 0.000 1.103 373 N CA 0.789 53.697 53.050 -0.235 0.000 0.707 373 N CB -0.597 37.642 38.487 -0.413 0.000 1.043 373 N HN 0.214 nan 8.380 nan 0.000 0.553 374 K N 0.063 120.563 120.400 0.166 0.000 2.211 374 K HA 0.530 4.850 4.320 0.000 0.000 0.237 374 K C 0.090 176.921 176.600 0.386 0.000 1.002 374 K CA -0.940 55.439 56.287 0.152 0.000 0.885 374 K CB 1.443 33.984 32.500 0.068 0.000 1.136 374 K HN -0.078 nan 8.250 nan 0.000 0.448 375 I N 1.876 122.565 120.570 0.198 0.000 2.371 375 I HA 0.171 4.341 4.170 0.000 0.000 0.290 375 I C 0.320 176.599 176.117 0.271 0.000 1.028 375 I CA -0.423 61.043 61.300 0.277 0.000 1.345 375 I CB 0.729 38.747 38.000 0.030 0.000 1.407 375 I HN 0.641 nan 8.210 nan 0.000 0.501 376 A N 8.006 130.989 122.820 0.271 0.000 2.328 376 A HA 0.620 4.940 4.320 0.000 0.000 0.284 376 A C -0.054 177.639 177.584 0.181 0.000 1.160 376 A CA -0.417 51.698 52.037 0.130 0.000 0.818 376 A CB 0.182 19.142 19.000 -0.066 0.000 1.087 376 A HN 0.661 nan 8.150 nan 0.000 0.504 377 I N 3.203 123.873 120.570 0.167 0.000 2.315 377 I HA 0.277 4.447 4.170 0.000 0.000 0.291 377 I C -0.629 175.579 176.117 0.152 0.000 1.006 377 I CA -0.036 61.351 61.300 0.145 0.000 1.265 377 I CB 1.036 39.103 38.000 0.112 0.000 1.387 377 I HN 0.465 nan 8.210 nan 0.000 0.475 378 L N 5.933 127.220 121.223 0.107 0.000 2.325 378 L HA 0.423 4.763 4.340 0.000 0.000 0.281 378 L C -1.027 175.884 176.870 0.069 0.000 1.004 378 L CA -0.785 54.104 54.840 0.082 0.000 0.823 378 L CB 1.636 43.717 42.059 0.037 0.000 1.236 378 L HN 0.475 nan 8.230 nan 0.000 0.415 379 D N 5.679 126.140 120.400 0.101 0.000 2.456 379 D HA 0.426 5.066 4.640 0.000 0.000 0.219 379 D C -0.050 176.245 176.300 -0.009 0.000 1.126 379 D CA 0.061 54.074 54.000 0.021 0.000 0.890 379 D CB 1.232 42.033 40.800 0.002 0.000 1.025 379 D HN 0.388 nan 8.370 nan 0.000 0.511 380 I N -2.496 118.048 120.570 -0.043 0.000 3.067 380 I HA 0.554 4.724 4.170 0.000 0.000 0.312 380 I C 0.043 176.098 176.117 -0.102 0.000 1.073 380 I CA -1.128 60.131 61.300 -0.069 0.000 1.016 380 I CB 2.082 40.039 38.000 -0.071 0.000 1.227 380 I HN -0.135 nan 8.210 nan 0.000 0.456 381 E N 2.348 122.475 120.200 -0.123 0.000 2.349 381 E HA 0.236 4.586 4.350 0.000 0.000 0.262 381 E C -1.906 174.558 176.600 -0.227 0.000 1.088 381 E CA -1.460 54.849 56.400 -0.151 0.000 0.899 381 E CB 0.847 30.464 29.700 -0.137 0.000 1.044 381 E HN 0.469 nan 8.360 nan 0.000 0.420 382 P HA -0.199 nan 4.420 nan 0.000 0.220 382 P C 1.119 178.027 177.300 -0.654 0.000 1.148 382 P CA 1.075 63.789 63.100 -0.643 0.000 0.803 382 P CB 0.175 31.287 31.700 -0.981 0.000 0.782 383 Q N -0.921 118.681 119.800 -0.330 0.000 2.369 383 Q HA -0.040 4.300 4.340 0.000 0.000 0.206 383 Q C 1.044 176.970 176.000 -0.125 0.000 0.963 383 Q CA 1.535 57.258 55.803 -0.133 0.000 0.894 383 Q CB -1.722 26.992 28.738 -0.039 0.000 0.965 383 Q HN 0.158 nan 8.270 nan 0.000 0.475 384 T N 1.815 116.271 114.554 -0.164 0.000 3.055 384 T HA 0.120 4.470 4.350 0.000 0.000 0.265 384 T C 1.902 176.520 174.700 -0.136 0.000 1.111 384 T CA 0.171 62.203 62.100 -0.113 0.000 1.118 384 T CB -0.097 68.706 68.868 -0.109 0.000 0.909 384 T HN 0.167 nan 8.240 nan 0.000 0.501 385 L N 1.136 122.190 121.223 -0.282 0.000 2.089 385 L HA -0.233 4.107 4.340 0.000 0.000 0.213 385 L C 3.234 179.955 176.870 -0.249 0.000 1.079 385 L CA 1.931 56.514 54.840 -0.428 0.000 0.758 385 L CB -0.763 40.680 42.059 -1.026 0.000 0.891 385 L HN 0.326 nan 8.230 nan 0.000 0.433 386 K N 0.182 120.516 120.400 -0.111 0.000 2.211 386 K HA -0.157 4.163 4.320 0.000 0.000 0.204 386 K C 1.690 178.366 176.600 0.127 0.000 1.047 386 K CA 2.005 58.366 56.287 0.124 0.000 0.935 386 K CB -0.873 31.716 32.500 0.147 0.000 0.728 386 K HN 0.405 nan 8.250 nan 0.000 0.452 387 I N 0.418 121.042 120.570 0.090 0.000 2.585 387 I HA -0.092 4.078 4.170 0.000 0.000 0.254 387 I C 2.327 178.539 176.117 0.158 0.000 1.129 387 I CA 0.867 62.252 61.300 0.141 0.000 1.455 387 I CB 0.592 38.688 38.000 0.161 0.000 1.111 387 I HN 0.220 nan 8.210 nan 0.000 0.433 388 V N -1.567 118.417 119.914 0.117 0.000 3.306 388 V HA 0.043 4.163 4.120 0.000 0.000 0.264 388 V C 1.527 177.702 176.094 0.135 0.000 1.149 388 V CA 0.400 62.779 62.300 0.132 0.000 1.143 388 V CB -0.804 31.074 31.823 0.093 0.000 0.767 388 V HN 0.231 nan 8.190 nan 0.000 0.476 389 R N 2.532 123.117 120.500 0.141 0.000 3.701 389 R HA 0.311 4.651 4.340 0.000 0.000 0.210 389 R C 0.016 176.392 176.300 0.127 0.000 1.598 389 R CA 0.555 56.746 56.100 0.152 0.000 1.427 389 R CB -0.401 30.032 30.300 0.222 0.000 1.339 389 R HN 0.786 nan 8.270 nan 0.000 0.720 390 T N -2.607 112.013 114.554 0.109 0.000 2.916 390 T HA 0.487 4.837 4.350 0.000 0.000 0.292 390 T C 1.025 175.760 174.700 0.058 0.000 1.064 390 T CA -0.486 61.663 62.100 0.082 0.000 1.011 390 T CB 1.911 70.830 68.868 0.085 0.000 1.152 390 T HN 0.169 nan 8.240 nan 0.000 0.510 391 A N 0.203 123.044 122.820 0.035 0.000 1.930 391 A HA -0.003 4.317 4.320 0.000 0.000 0.217 391 A C 2.151 179.727 177.584 -0.013 0.000 1.175 391 A CA 1.734 53.777 52.037 0.010 0.000 0.627 391 A CB -1.090 17.913 19.000 0.006 0.000 0.815 391 A HN 1.023 nan 8.150 nan 0.000 0.443 392 E N -0.164 120.037 120.200 0.001 0.000 2.070 392 E HA -0.212 4.138 4.350 0.000 0.000 0.197 392 E C 1.733 178.312 176.600 -0.035 0.000 1.004 392 E CA 1.600 57.994 56.400 -0.009 0.000 0.805 392 E CB -0.169 29.549 29.700 0.031 0.000 0.744 392 E HN 0.656 nan 8.360 nan 0.000 0.451 393 L N -0.383 120.861 121.223 0.035 0.000 2.416 393 L HA 0.086 4.426 4.340 0.000 0.000 0.216 393 L C 0.993 177.855 176.870 -0.013 0.000 1.098 393 L CA -0.076 54.802 54.840 0.063 0.000 0.840 393 L CB 0.241 42.420 42.059 0.199 0.000 0.981 393 L HN -0.087 nan 8.230 nan 0.000 0.462 394 S N 0.684 116.381 115.700 -0.004 0.000 3.405 394 S HA -0.081 4.389 4.470 0.000 0.000 0.373 394 S C -2.170 172.479 174.600 0.083 0.000 0.939 394 S CA -0.267 57.934 58.200 0.003 0.000 1.295 394 S CB -1.048 62.101 63.200 -0.085 0.000 0.919 394 S HN 0.243 nan 8.310 nan 0.000 0.535 395 P HA 0.330 nan 4.420 nan 0.000 0.279 395 P C -0.371 177.102 177.300 0.289 0.000 1.239 395 P CA -0.456 62.779 63.100 0.226 0.000 0.789 395 P CB 0.539 32.347 31.700 0.180 0.000 0.933 396 F N 3.947 124.043 119.950 0.243 0.000 2.391 396 F HA 0.425 4.952 4.527 0.000 0.000 0.359 396 F C -0.087 175.852 175.800 0.232 0.000 1.122 396 F CA -0.903 57.236 58.000 0.232 0.000 1.120 396 F CB 0.283 39.512 39.000 0.381 0.000 1.142 396 F HN 0.130 nan 8.300 nan 0.000 0.483 397 I N 7.542 127.986 120.570 -0.210 0.000 2.307 397 I HA 0.298 4.468 4.170 0.000 0.000 0.289 397 I C -0.997 175.017 176.117 -0.172 0.000 1.021 397 I CA -0.794 60.466 61.300 -0.066 0.000 1.224 397 I CB 1.146 39.195 38.000 0.082 0.000 1.376 397 I HN 0.198 nan 8.210 nan 0.000 0.470 398 V N 6.885 126.731 119.914 -0.113 0.000 2.417 398 V HA 0.296 4.416 4.120 0.000 0.000 0.291 398 V C -0.355 175.616 176.094 -0.205 0.000 1.024 398 V CA -0.723 61.491 62.300 -0.143 0.000 0.861 398 V CB 1.708 33.508 31.823 -0.039 0.000 0.985 398 V HN 0.426 nan 8.190 nan 0.000 0.436 399 F N 6.401 126.017 119.950 -0.557 0.000 2.420 399 F HA 0.580 5.107 4.527 0.000 0.000 0.352 399 F C -0.192 175.385 175.800 -0.372 0.000 1.108 399 F CA -0.765 56.787 58.000 -0.746 0.000 1.162 399 F CB 0.652 38.740 39.000 -1.520 0.000 1.118 399 F HN 0.249 nan 8.300 nan 0.000 0.510 400 I N 6.707 126.708 120.570 -0.949 0.000 2.328 400 I HA 0.394 4.564 4.170 0.000 0.000 0.287 400 I C 0.249 175.850 176.117 -0.859 0.000 1.012 400 I CA -0.611 60.285 61.300 -0.674 0.000 1.195 400 I CB 0.358 38.111 38.000 -0.412 0.000 1.350 400 I HN 0.703 nan 8.210 nan 0.000 0.464 401 A N 9.614 132.102 122.820 -0.554 0.000 2.282 401 A HA 0.881 5.201 4.320 0.000 0.000 0.319 401 A C -2.441 175.028 177.584 -0.192 0.000 1.121 401 A CA -1.443 50.387 52.037 -0.345 0.000 0.836 401 A CB 0.465 19.433 19.000 -0.053 0.000 1.146 401 A HN 0.435 nan 8.150 nan 0.000 0.494 402 P HA 0.096 nan 4.420 nan 0.000 0.272 402 P C 0.321 177.586 177.300 -0.058 0.000 1.230 402 P CA 0.073 63.122 63.100 -0.085 0.000 0.788 402 P CB 0.125 31.793 31.700 -0.052 0.000 0.949 403 T N 1.079 115.602 114.554 -0.052 0.000 2.923 403 T HA -0.079 4.271 4.350 0.000 0.000 0.309 403 T C 0.828 175.515 174.700 -0.021 0.000 1.059 403 T CA 0.393 62.471 62.100 -0.035 0.000 1.133 403 T CB -0.436 68.413 68.868 -0.032 0.000 1.053 403 T HN 0.514 nan 8.240 nan 0.000 0.530 404 D N 2.930 123.322 120.400 -0.013 0.000 2.388 404 D HA 0.102 4.742 4.640 0.000 0.000 0.221 404 D C 0.251 176.548 176.300 -0.005 0.000 1.133 404 D CA -0.057 53.940 54.000 -0.004 0.000 0.831 404 D CB 0.086 40.887 40.800 0.003 0.000 0.962 404 D HN 0.603 nan 8.370 nan 0.000 0.502 405 Q N 0.024 119.819 119.800 -0.009 0.000 2.266 405 Q HA 0.609 4.949 4.340 0.000 0.000 0.261 405 Q C 0.208 176.202 176.000 -0.010 0.000 0.985 405 Q CA -0.610 55.188 55.803 -0.008 0.000 0.873 405 Q CB 2.229 30.961 28.738 -0.010 0.000 1.306 405 Q HN 0.306 nan 8.270 nan 0.000 0.447 406 G N 0.633 109.427 108.800 -0.009 0.000 2.555 406 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 406 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 406 G C -0.644 174.251 174.900 -0.007 0.000 1.275 406 G CA -1.051 44.043 45.100 -0.010 0.000 0.871 406 G HN 0.484 nan 8.290 nan 0.000 0.603 407 T N 1.860 116.409 114.554 -0.007 0.000 2.940 407 T HA 0.270 4.620 4.350 0.000 0.000 0.309 407 T C 0.800 175.497 174.700 -0.005 0.000 1.056 407 T CA 0.276 62.372 62.100 -0.005 0.000 1.137 407 T CB 0.765 69.630 68.868 -0.006 0.000 0.976 407 T HN 0.496 nan 8.240 nan 0.000 0.547 408 Q N 3.254 123.053 119.800 -0.003 0.000 3.004 408 Q HA 0.088 4.428 4.340 0.000 0.000 0.256 408 Q C 0.961 176.960 176.000 -0.001 0.000 1.387 408 Q CA -0.130 55.673 55.803 -0.001 0.000 0.962 408 Q CB -0.742 27.997 28.738 0.002 0.000 1.676 408 Q HN 0.856 nan 8.270 nan 0.000 0.568 409 T N -2.505 112.047 114.554 -0.004 0.000 2.813 409 T HA 0.111 4.461 4.350 0.000 0.000 0.297 409 T C 1.242 175.941 174.700 -0.002 0.000 1.036 409 T CA -0.604 61.493 62.100 -0.004 0.000 1.044 409 T CB 1.323 70.186 68.868 -0.007 0.000 0.993 409 T HN 0.231 nan 8.240 nan 0.000 0.535 410 E N 0.808 121.007 120.200 -0.002 0.000 2.153 410 E HA -0.089 4.261 4.350 0.000 0.000 0.194 410 E C 2.450 179.050 176.600 -0.000 0.000 0.988 410 E CA 1.368 57.769 56.400 0.000 0.000 0.811 410 E CB -0.860 28.841 29.700 0.001 0.000 0.746 410 E HN 0.829 nan 8.360 nan 0.000 0.466 411 A N 1.470 124.288 122.820 -0.004 0.000 1.865 411 A HA -0.187 4.133 4.320 0.000 0.000 0.217 411 A C 2.260 179.840 177.584 -0.007 0.000 1.191 411 A CA 1.460 53.493 52.037 -0.006 0.000 0.623 411 A CB -0.724 18.269 19.000 -0.011 0.000 0.826 411 A HN 0.258 nan 8.150 nan 0.000 0.444 412 L N -0.355 120.862 121.223 -0.008 0.000 2.131 412 L HA -0.188 4.152 4.340 0.000 0.000 0.210 412 L C 2.392 179.262 176.870 -0.001 0.000 1.092 412 L CA 2.108 56.943 54.840 -0.008 0.000 0.759 412 L CB -0.617 41.436 42.059 -0.010 0.000 0.903 412 L HN 0.405 nan 8.230 nan 0.000 0.435 413 Q N -0.831 118.971 119.800 0.003 0.000 2.119 413 Q HA -0.237 4.103 4.340 0.000 0.000 0.201 413 Q C 2.199 178.207 176.000 0.012 0.000 0.972 413 Q CA 1.566 57.374 55.803 0.009 0.000 0.847 413 Q CB -0.420 28.323 28.738 0.009 0.000 0.903 413 Q HN 0.590 nan 8.270 nan 0.000 0.433 414 Q N 0.711 120.516 119.800 0.009 0.000 2.079 414 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 414 Q C 1.929 177.938 176.000 0.015 0.000 0.974 414 Q CA 0.801 56.611 55.803 0.013 0.000 0.840 414 Q CB -0.378 28.365 28.738 0.009 0.000 0.898 414 Q HN 0.246 nan 8.270 nan 0.000 0.430 415 L N 0.640 121.867 121.223 0.007 0.000 1.990 415 L HA -0.242 4.098 4.340 0.000 0.000 0.213 415 L C 2.160 179.042 176.870 0.020 0.000 1.072 415 L CA 2.080 56.922 54.840 0.003 0.000 0.755 415 L CB -0.843 41.208 42.059 -0.013 0.000 0.889 415 L HN 0.361 nan 8.230 nan 0.000 0.432 416 Q N -0.933 118.880 119.800 0.022 0.000 2.112 416 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 416 Q C 2.301 178.336 176.000 0.058 0.000 0.987 416 Q CA 2.137 57.965 55.803 0.041 0.000 0.858 416 Q CB -0.273 28.485 28.738 0.033 0.000 0.905 416 Q HN 0.460 nan 8.270 nan 0.000 0.420 417 K N 0.396 120.823 120.400 0.045 0.000 2.097 417 K HA -0.182 4.138 4.320 0.000 0.000 0.205 417 K C 1.227 177.864 176.600 0.063 0.000 1.050 417 K CA 1.535 57.851 56.287 0.049 0.000 0.938 417 K CB 0.165 32.687 32.500 0.035 0.000 0.718 417 K HN 0.152 nan 8.250 nan 0.000 0.442 418 D N 0.001 120.437 120.400 0.060 0.000 2.123 418 D HA -0.081 4.559 4.640 0.000 0.000 0.200 418 D C 1.966 178.338 176.300 0.120 0.000 0.976 418 D CA 0.936 54.979 54.000 0.072 0.000 0.831 418 D CB -0.185 40.644 40.800 0.047 0.000 0.974 418 D HN 0.102 nan 8.370 nan 0.000 0.469 419 S N 0.906 116.688 115.700 0.137 0.000 2.359 419 S HA -0.148 4.322 4.470 0.000 0.000 0.224 419 S C 1.740 176.522 174.600 0.304 0.000 1.035 419 S CA 1.010 59.372 58.200 0.271 0.000 1.018 419 S CB -0.102 63.234 63.200 0.227 0.000 0.876 419 S HN 0.253 nan 8.310 nan 0.000 0.448 420 E N 1.382 121.690 120.200 0.180 0.000 2.150 420 E HA 0.037 4.387 4.350 0.000 0.000 0.193 420 E C 2.286 178.942 176.600 0.092 0.000 0.985 420 E CA 0.881 57.353 56.400 0.120 0.000 0.814 420 E CB -0.524 29.227 29.700 0.085 0.000 0.752 420 E HN 0.487 nan 8.360 nan 0.000 0.466 421 A N 1.350 124.231 122.820 0.102 0.000 1.877 421 A HA -0.154 4.166 4.320 0.000 0.000 0.216 421 A C 2.332 179.994 177.584 0.130 0.000 1.186 421 A CA 1.173 53.266 52.037 0.092 0.000 0.620 421 A CB -0.638 18.414 19.000 0.088 0.000 0.822 421 A HN 0.173 nan 8.150 nan 0.000 0.443 422 I N -1.204 119.481 120.570 0.193 0.000 2.202 422 I HA -0.230 3.940 4.170 0.000 0.000 0.242 422 I C 2.740 178.994 176.117 0.227 0.000 1.091 422 I CA 1.536 63.013 61.300 0.295 0.000 1.368 422 I CB -0.375 37.830 38.000 0.340 0.000 1.058 422 I HN 0.371 nan 8.210 nan 0.000 0.410 423 R N 0.650 121.155 120.500 0.008 0.000 2.080 423 R HA -0.220 4.120 4.340 0.000 0.000 0.236 423 R C 2.497 178.759 176.300 -0.065 0.000 1.137 423 R CA 2.145 58.102 56.100 -0.239 0.000 0.943 423 R CB -0.367 29.721 30.300 -0.353 0.000 0.846 423 R HN 0.250 nan 8.270 nan 0.000 0.431 424 S N -0.263 115.424 115.700 -0.022 0.000 2.419 424 S HA -0.188 4.282 4.470 0.000 0.000 0.233 424 S C 1.827 176.391 174.600 -0.061 0.000 1.016 424 S CA 1.558 59.739 58.200 -0.033 0.000 0.974 424 S CB -0.031 63.163 63.200 -0.010 0.000 0.786 424 S HN 0.545 nan 8.310 nan 0.000 0.492 425 Q N -1.618 118.147 119.800 -0.057 0.000 2.297 425 Q HA 0.117 4.457 4.340 0.000 0.000 0.203 425 Q C 0.575 176.368 176.000 -0.345 0.000 0.931 425 Q CA 0.655 56.333 55.803 -0.208 0.000 0.885 425 Q CB 0.097 28.686 28.738 -0.248 0.000 0.991 425 Q HN 0.735 nan 8.270 nan 0.000 0.498 426 Y N -1.125 119.134 120.300 -0.069 0.000 2.481 426 Y HA 0.411 4.961 4.550 0.000 0.000 0.247 426 Y C 1.679 177.179 175.900 -0.668 0.000 1.151 426 Y CA 0.115 58.122 58.100 -0.156 0.000 1.238 426 Y CB 0.344 38.760 38.460 -0.074 0.000 1.179 426 Y HN 0.207 nan 8.280 nan 0.000 0.524 427 A N 0.622 123.136 122.820 -0.509 0.000 1.971 427 A HA -0.354 3.966 4.320 0.000 0.000 0.222 427 A C 1.847 179.050 177.584 -0.635 0.000 1.182 427 A CA 2.640 54.254 52.037 -0.705 0.000 0.649 427 A CB -1.196 17.671 19.000 -0.221 0.000 0.818 427 A HN 0.799 nan 8.150 nan 0.000 0.458 428 H N -4.285 114.534 119.070 -0.418 0.000 2.521 428 H HA -0.052 4.504 4.556 0.000 0.000 0.286 428 H C 1.497 176.627 175.328 -0.331 0.000 1.034 428 H CA 1.506 57.355 56.048 -0.331 0.000 1.278 428 H CB -0.470 29.096 29.762 -0.326 0.000 1.386 428 H HN 0.545 nan 8.280 nan 0.000 0.567 429 Y N 0.124 119.946 120.300 -0.797 0.000 2.519 429 Y HA 0.098 4.648 4.550 0.000 0.000 0.287 429 Y C 0.163 175.978 175.900 -0.141 0.000 1.128 429 Y CA -0.320 57.501 58.100 -0.465 0.000 1.282 429 Y CB 0.130 38.348 38.460 -0.404 0.000 1.027 429 Y HN 0.108 nan 8.280 nan 0.000 0.551 430 F N 1.004 120.968 119.950 0.023 0.000 2.427 430 F HA 0.122 4.649 4.527 0.000 0.000 0.352 430 F C 1.209 176.966 175.800 -0.071 0.000 1.100 430 F CA -1.325 56.666 58.000 -0.016 0.000 1.191 430 F CB 0.446 39.450 39.000 0.006 0.000 1.128 430 F HN 0.053 nan 8.300 nan 0.000 0.533 431 D N 1.598 121.997 120.400 -0.001 0.000 2.289 431 D HA 0.056 4.696 4.640 0.000 0.000 0.207 431 D C 0.121 176.363 176.300 -0.097 0.000 0.966 431 D CA 1.012 54.923 54.000 -0.149 0.000 0.868 431 D CB 0.566 41.023 40.800 -0.571 0.000 0.943 431 D HN 0.277 nan 8.370 nan 0.000 0.514 432 L N -0.490 120.689 121.223 -0.074 0.000 2.643 432 L HA 0.267 4.607 4.340 0.000 0.000 0.256 432 L C -1.745 175.136 176.870 0.019 0.000 0.931 432 L CA -0.307 54.538 54.840 0.008 0.000 0.895 432 L CB 2.344 44.424 42.059 0.035 0.000 1.430 432 L HN -0.390 nan 8.230 nan 0.000 0.419 433 S N 4.379 120.119 115.700 0.066 0.000 2.561 433 S HA 0.876 5.346 4.470 0.000 0.000 0.303 433 S C -1.033 173.600 174.600 0.055 0.000 1.110 433 S CA -0.495 57.751 58.200 0.077 0.000 1.034 433 S CB 1.316 64.613 63.200 0.162 0.000 1.010 433 S HN 0.547 nan 8.310 nan 0.000 0.482 434 L N 2.291 123.513 121.223 -0.001 0.000 2.354 434 L HA 0.693 5.033 4.340 0.000 0.000 0.264 434 L C -0.874 175.963 176.870 -0.055 0.000 1.008 434 L CA -1.114 53.715 54.840 -0.018 0.000 0.819 434 L CB 1.944 43.983 42.059 -0.033 0.000 1.339 434 L HN 0.306 nan 8.230 nan 0.000 0.420 435 V N 0.876 120.769 119.914 -0.035 0.000 2.472 435 V HA 0.231 4.351 4.120 0.000 0.000 0.290 435 V C 0.078 176.136 176.094 -0.059 0.000 1.037 435 V CA -0.558 61.715 62.300 -0.046 0.000 0.908 435 V CB 1.590 33.404 31.823 -0.015 0.000 0.985 435 V HN 0.642 nan 8.190 nan 0.000 0.454 436 N N 4.421 123.075 118.700 -0.078 0.000 3.250 436 N HA 0.136 4.876 4.740 0.000 0.000 0.307 436 N C 0.397 175.881 175.510 -0.043 0.000 1.355 436 N CA 0.012 53.018 53.050 -0.073 0.000 1.192 436 N CB -0.373 38.054 38.487 -0.100 0.000 1.478 436 N HN 0.635 nan 8.380 nan 0.000 0.543 437 N N -0.519 118.162 118.700 -0.032 0.000 2.284 437 N HA 0.128 4.868 4.740 0.000 0.000 0.266 437 N C 0.699 176.201 175.510 -0.013 0.000 1.321 437 N CA 0.011 53.050 53.050 -0.019 0.000 0.933 437 N CB -0.936 37.542 38.487 -0.014 0.000 1.067 437 N HN 0.267 nan 8.380 nan 0.000 0.447 438 G N -0.017 108.776 108.800 -0.011 0.000 2.265 438 G HA2 0.165 4.125 3.960 0.000 0.000 0.240 438 G HA3 0.165 4.125 3.960 0.000 0.000 0.240 438 G C 1.137 176.025 174.900 -0.021 0.000 1.270 438 G CA -0.372 44.722 45.100 -0.009 0.000 0.901 438 G HN 0.199 nan 8.290 nan 0.000 0.507 439 V N 2.485 122.384 119.914 -0.025 0.000 2.323 439 V HA -0.114 4.006 4.120 0.000 0.000 0.244 439 V C 2.509 178.562 176.094 -0.069 0.000 1.041 439 V CA 2.112 64.375 62.300 -0.063 0.000 1.025 439 V CB -0.401 31.360 31.823 -0.104 0.000 0.656 439 V HN 0.660 nan 8.190 nan 0.000 0.451 440 D N 0.510 120.879 120.400 -0.052 0.000 2.123 440 D HA -0.156 4.484 4.640 0.000 0.000 0.196 440 D C 2.376 178.657 176.300 -0.031 0.000 0.992 440 D CA 1.738 55.711 54.000 -0.044 0.000 0.833 440 D CB -0.267 40.514 40.800 -0.030 0.000 0.954 440 D HN 0.607 nan 8.370 nan 0.000 0.455 441 E N 0.274 120.461 120.200 -0.023 0.000 2.110 441 E HA -0.174 4.176 4.350 0.000 0.000 0.193 441 E C 2.164 178.755 176.600 -0.014 0.000 0.988 441 E CA 1.743 58.135 56.400 -0.013 0.000 0.804 441 E CB -1.340 28.355 29.700 -0.008 0.000 0.745 441 E HN 0.279 nan 8.360 nan 0.000 0.458 442 T N 0.828 115.365 114.554 -0.028 0.000 2.708 442 T HA -0.021 4.329 4.350 0.000 0.000 0.266 442 T C 2.103 176.781 174.700 -0.038 0.000 1.037 442 T CA 1.240 63.320 62.100 -0.033 0.000 1.146 442 T CB -0.275 68.561 68.868 -0.053 0.000 0.865 442 T HN 0.363 nan 8.240 nan 0.000 0.435 443 L N 0.480 121.668 121.223 -0.058 0.000 2.131 443 L HA -0.059 4.281 4.340 0.000 0.000 0.210 443 L C 2.741 179.597 176.870 -0.024 0.000 1.092 443 L CA 1.213 56.013 54.840 -0.067 0.000 0.759 443 L CB -0.488 41.517 42.059 -0.090 0.000 0.903 443 L HN 0.204 nan 8.230 nan 0.000 0.435 444 K N 0.267 120.661 120.400 -0.009 0.000 2.001 444 K HA -0.164 4.156 4.320 0.000 0.000 0.208 444 K C 2.471 179.087 176.600 0.027 0.000 1.048 444 K CA 1.361 57.654 56.287 0.011 0.000 0.932 444 K CB 0.127 32.632 32.500 0.009 0.000 0.715 444 K HN 0.026 nan 8.250 nan 0.000 0.437 445 K N 0.837 121.254 120.400 0.028 0.000 2.032 445 K HA -0.145 4.175 4.320 0.000 0.000 0.209 445 K C 2.073 178.720 176.600 0.078 0.000 1.048 445 K CA 1.223 57.540 56.287 0.050 0.000 0.927 445 K CB -0.744 31.784 32.500 0.047 0.000 0.712 445 K HN 0.191 nan 8.250 nan 0.000 0.441 446 L N 1.382 122.647 121.223 0.071 0.000 2.017 446 L HA -0.102 4.238 4.340 0.000 0.000 0.208 446 L C 2.390 179.326 176.870 0.110 0.000 1.073 446 L CA 1.852 56.759 54.840 0.113 0.000 0.745 446 L CB -0.632 41.455 42.059 0.045 0.000 0.894 446 L HN 0.306 nan 8.230 nan 0.000 0.432 447 Q N -0.937 118.906 119.800 0.071 0.000 2.167 447 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 447 Q C 2.080 178.147 176.000 0.111 0.000 0.970 447 Q CA 1.603 57.475 55.803 0.115 0.000 0.855 447 Q CB 0.027 28.829 28.738 0.106 0.000 0.911 447 Q HN 0.617 nan 8.270 nan 0.000 0.438 448 E N 0.127 120.369 120.200 0.072 0.000 2.047 448 E HA -0.152 4.198 4.350 0.000 0.000 0.191 448 E C 1.906 178.518 176.600 0.020 0.000 0.987 448 E CA 0.896 57.325 56.400 0.048 0.000 0.799 448 E CB -0.047 29.679 29.700 0.044 0.000 0.752 448 E HN 0.326 nan 8.360 nan 0.000 0.449 449 A N 0.686 123.528 122.820 0.035 0.000 1.933 449 A HA -0.180 4.140 4.320 0.000 0.000 0.218 449 A C 1.949 179.313 177.584 -0.366 0.000 1.175 449 A CA 0.969 53.009 52.037 0.004 0.000 0.628 449 A CB -0.660 18.480 19.000 0.234 0.000 0.814 449 A HN 0.325 nan 8.150 nan 0.000 0.444 450 F N 1.239 120.830 119.950 -0.598 0.000 2.102 450 F HA -0.177 4.350 4.527 0.000 0.000 0.298 450 F C 1.770 177.325 175.800 -0.407 0.000 1.105 450 F CA 2.134 59.617 58.000 -0.863 0.000 1.239 450 F CB -0.173 38.594 39.000 -0.389 0.000 0.991 450 F HN 0.227 nan 8.300 nan 0.000 0.474 451 D N -0.113 120.256 120.400 -0.052 0.000 2.182 451 D HA -0.195 4.445 4.640 0.000 0.000 0.201 451 D C 2.073 178.301 176.300 -0.120 0.000 0.986 451 D CA 1.365 55.341 54.000 -0.040 0.000 0.847 451 D CB -0.392 40.435 40.800 0.046 0.000 0.942 451 D HN 0.499 nan 8.370 nan 0.000 0.467 452 Q N -0.205 119.517 119.800 -0.129 0.000 2.424 452 Q HA 0.218 4.558 4.340 0.000 0.000 0.204 452 Q C 0.473 176.412 176.000 -0.102 0.000 0.933 452 Q CA 0.047 55.799 55.803 -0.085 0.000 0.929 452 Q CB 0.461 29.178 28.738 -0.034 0.000 1.037 452 Q HN 0.105 nan 8.270 nan 0.000 0.511 453 A N 0.394 123.091 122.820 -0.206 0.000 2.425 453 A HA 0.243 4.563 4.320 0.000 0.000 0.249 453 A C -0.186 177.330 177.584 -0.113 0.000 1.084 453 A CA -0.500 51.461 52.037 -0.127 0.000 0.781 453 A CB 0.362 19.265 19.000 -0.162 0.000 1.019 453 A HN 0.325 nan 8.150 nan 0.000 0.490 454 C N 1.987 121.266 119.300 -0.034 0.000 2.405 454 C HA 0.741 5.201 4.460 0.000 0.000 0.365 454 C C 0.988 175.965 174.990 -0.021 0.000 1.233 454 C CA -0.287 58.713 59.018 -0.029 0.000 2.230 454 C CB 0.438 28.175 27.740 -0.004 0.000 2.443 454 C HN 0.975 nan 8.230 nan 0.000 0.556 455 S N 1.450 117.134 115.700 -0.026 0.000 2.634 455 S HA 0.846 5.316 4.470 0.000 0.000 0.296 455 S C -0.915 173.681 174.600 -0.007 0.000 1.104 455 S CA -0.533 57.658 58.200 -0.015 0.000 0.920 455 S CB 1.647 64.827 63.200 -0.033 0.000 1.111 455 S HN 0.704 nan 8.310 nan 0.000 0.493 456 S N 1.778 117.477 115.700 -0.002 0.000 2.549 456 S HA 0.739 5.209 4.470 0.000 0.000 0.280 456 S C -2.495 172.104 174.600 -0.001 0.000 1.109 456 S CA -0.984 57.216 58.200 0.000 0.000 0.905 456 S CB 1.234 64.437 63.200 0.004 0.000 1.081 456 S HN 0.805 nan 8.310 nan 0.000 0.477 457 P HA 0.187 nan 4.420 nan 0.000 0.274 457 P C -0.375 176.926 177.300 0.002 0.000 1.264 457 P CA -0.205 62.895 63.100 -0.001 0.000 0.795 457 P CB 0.098 31.798 31.700 0.001 0.000 1.064 458 Q N 0.000 119.801 119.800 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 55.805 55.803 0.004 0.000 1.022 458 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 458 Q HN 0.000 nan 8.270 nan 0.000 0.481