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 3euk_1_J DATA FIRST_RESID 315 DATA SEQUENCE LLYTAKAEAL LDLRDDEAXX XXXEAVGELP MALEYESLTD VQTQIVTAIQ DATA SEQUENCE AELAHFRNTA QPINLGAVLQ EQLARYPQSR HFDVARIIVD QAVKLGMASQ DATA SEQUENCE DHQAVYPVWQ PIDDFSAAVQ AHLIDQYDK 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 315 L HA 0.000 nan 4.340 nan 0.000 0.249 315 L C 0.000 176.744 176.870 -0.209 0.000 1.165 315 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 315 L CB 0.000 41.981 42.059 -0.129 0.000 0.961 316 L N 2.861 124.014 121.223 -0.117 0.000 2.490 316 L HA 0.176 4.517 4.340 0.001 0.000 0.274 316 L C -0.421 176.441 176.870 -0.014 0.000 1.201 316 L CA 0.399 55.191 54.840 -0.080 0.000 0.869 316 L CB 0.208 42.257 42.059 -0.017 0.000 1.123 316 L HN 0.466 nan 8.230 nan 0.000 0.484 317 Y N 1.372 121.672 120.300 -0.000 0.000 2.313 317 Y HA 0.146 4.696 4.550 0.001 0.000 0.332 317 Y C 0.687 176.587 175.900 -0.000 0.000 1.071 317 Y CA -0.478 57.622 58.100 -0.000 0.000 1.169 317 Y CB 1.763 40.223 38.460 -0.000 0.000 1.192 317 Y HN 0.435 nan 8.280 nan 0.000 0.487 318 T N 3.975 118.645 114.554 0.193 0.000 2.833 318 T HA 0.540 4.891 4.350 0.001 0.000 0.297 318 T C -0.472 174.244 174.700 0.027 0.000 1.015 318 T CA -0.753 61.397 62.100 0.084 0.000 0.963 318 T CB 0.016 68.923 68.868 0.065 0.000 0.955 318 T HN 0.801 nan 8.240 nan 0.000 0.449 319 A N 4.902 127.725 122.820 0.005 0.000 2.581 319 A HA 0.170 4.491 4.320 0.001 0.000 0.257 319 A C 0.610 178.179 177.584 -0.025 0.000 1.022 319 A CA 0.596 52.617 52.037 -0.028 0.000 0.812 319 A CB -0.246 18.744 19.000 -0.017 0.000 0.918 319 A HN 0.823 nan 8.150 nan 0.000 0.516 320 K N 2.934 123.308 120.400 -0.044 0.000 2.842 320 K HA 0.494 4.814 4.320 0.001 0.000 0.176 320 K C 0.136 176.715 176.600 -0.034 0.000 1.080 320 K CA -0.079 56.190 56.287 -0.030 0.000 0.954 320 K CB 0.447 32.932 32.500 -0.024 0.000 1.203 320 K HN 0.917 nan 8.250 nan 0.000 0.611 321 A N 2.024 124.827 122.820 -0.028 0.000 2.429 321 A HA 0.105 4.426 4.320 0.001 0.000 0.242 321 A C -0.254 177.318 177.584 -0.019 0.000 1.088 321 A CA -0.015 52.007 52.037 -0.026 0.000 0.784 321 A CB 0.165 19.153 19.000 -0.020 0.000 1.038 321 A HN 0.707 nan 8.150 nan 0.000 0.501 322 E N 0.447 120.636 120.200 -0.018 0.000 2.376 322 E HA 0.350 4.701 4.350 0.001 0.000 0.266 322 E C 0.380 176.974 176.600 -0.010 0.000 1.009 322 E CA 0.092 56.484 56.400 -0.014 0.000 0.902 322 E CB 0.658 30.351 29.700 -0.013 0.000 0.972 322 E HN 0.730 nan 8.360 nan 0.000 0.439 323 A N 3.710 126.526 122.820 -0.008 0.000 2.445 323 A HA 0.115 4.436 4.320 0.001 0.000 0.242 323 A C -0.072 177.509 177.584 -0.005 0.000 1.075 323 A CA -0.322 51.712 52.037 -0.006 0.000 0.777 323 A CB 0.257 19.255 19.000 -0.004 0.000 1.013 323 A HN 0.701 nan 8.150 nan 0.000 0.493 324 L N 3.125 124.345 121.223 -0.005 0.000 2.342 324 L HA 0.333 4.674 4.340 0.001 0.000 0.285 324 L C -0.740 176.128 176.870 -0.003 0.000 1.095 324 L CA -0.348 54.489 54.840 -0.004 0.000 0.843 324 L CB -0.051 42.006 42.059 -0.004 0.000 1.201 324 L HN 0.635 nan 8.230 nan 0.000 0.445 325 L N 5.415 126.636 121.223 -0.003 0.000 2.313 325 L HA 0.275 4.616 4.340 0.001 0.000 0.282 325 L C -0.028 176.841 176.870 -0.003 0.000 1.092 325 L CA 0.063 54.902 54.840 -0.003 0.000 0.831 325 L CB 0.895 42.952 42.059 -0.003 0.000 1.159 325 L HN 0.636 nan 8.230 nan 0.000 0.442 326 D N 2.654 123.052 120.400 -0.002 0.000 2.525 326 D HA 0.470 5.111 4.640 0.001 0.000 0.249 326 D C -1.017 175.282 176.300 -0.002 0.000 1.072 326 D CA -0.527 53.472 54.000 -0.002 0.000 1.067 326 D CB 1.606 42.405 40.800 -0.002 0.000 1.282 326 D HN 0.066 nan 8.370 nan 0.000 0.587 327 L N 1.942 123.164 121.223 -0.001 0.000 2.272 327 L HA 0.387 4.728 4.340 0.001 0.000 0.284 327 L C 0.751 177.620 176.870 -0.001 0.000 1.045 327 L CA -0.388 54.452 54.840 -0.001 0.000 0.842 327 L CB 0.444 42.502 42.059 -0.001 0.000 1.224 327 L HN 0.220 nan 8.230 nan 0.000 0.430 328 R N 2.102 122.602 120.500 -0.001 0.000 3.252 328 R HA -0.156 4.185 4.340 0.001 0.000 0.333 328 R C -0.445 175.855 176.300 -0.001 0.000 0.722 328 R CA 0.425 56.525 56.100 -0.001 0.000 1.078 328 R CB -0.332 29.968 30.300 -0.001 0.000 0.898 328 R HN 0.534 nan 8.270 nan 0.000 0.379 329 D N 2.559 122.959 120.400 -0.001 0.000 2.454 329 D HA 0.144 4.785 4.640 0.001 0.000 0.225 329 D C -0.939 175.361 176.300 -0.001 0.000 1.081 329 D CA -0.346 53.654 54.000 -0.001 0.000 0.864 329 D CB 0.601 41.400 40.800 -0.001 0.000 1.040 329 D HN 0.214 nan 8.370 nan 0.000 0.517 330 D N 2.293 122.693 120.400 -0.000 0.000 2.256 330 D HA 0.241 4.881 4.640 0.001 0.000 0.246 330 D C 0.009 176.309 176.300 -0.000 0.000 1.042 330 D CA -0.398 53.602 54.000 -0.000 0.000 0.841 330 D CB 1.691 42.491 40.800 -0.000 0.000 1.223 330 D HN 0.578 nan 8.370 nan 0.000 0.470 331 E N 0.370 120.569 120.200 -0.000 0.000 2.243 331 E HA 0.799 5.150 4.350 0.001 0.000 0.260 331 E C -1.067 175.533 176.600 -0.000 0.000 0.985 331 E CA -1.104 55.296 56.400 -0.000 0.000 0.858 331 E CB 1.749 31.449 29.700 -0.000 0.000 1.210 331 E HN 0.285 nan 8.360 nan 0.000 0.411 339 A N 2.069 124.888 122.820 -0.001 0.000 2.437 339 A HA 0.949 5.269 4.320 0.001 0.000 0.292 339 A C -1.117 176.467 177.584 -0.001 0.000 1.173 339 A CA -0.645 51.391 52.037 -0.001 0.000 0.785 339 A CB 1.755 20.754 19.000 -0.001 0.000 1.351 339 A HN 0.326 nan 8.150 nan 0.000 0.431 340 V N -0.208 119.705 119.914 -0.001 0.000 2.752 340 V HA 0.628 4.749 4.120 0.001 0.000 0.302 340 V C 0.454 176.547 176.094 -0.002 0.000 1.133 340 V CA -0.203 62.096 62.300 -0.002 0.000 0.919 340 V CB 1.148 32.970 31.823 -0.001 0.000 1.026 340 V HN 1.411 nan 8.190 nan 0.000 0.429 341 G N 2.194 110.993 108.800 -0.002 0.000 2.547 341 G HA2 0.727 4.688 3.960 0.001 0.000 0.291 341 G HA3 0.727 4.688 3.960 0.001 0.000 0.291 341 G C -0.789 174.109 174.900 -0.003 0.000 1.211 341 G CA -0.255 44.844 45.100 -0.002 0.000 0.950 341 G HN 0.974 nan 8.290 nan 0.000 0.504 342 E N -0.899 119.299 120.200 -0.003 0.000 2.388 342 E HA 0.497 4.848 4.350 0.001 0.000 0.289 342 E C -1.758 174.840 176.600 -0.005 0.000 0.944 342 E CA -0.562 55.836 56.400 -0.004 0.000 0.792 342 E CB 1.323 31.021 29.700 -0.003 0.000 1.239 342 E HN 0.396 nan 8.360 nan 0.000 0.412 343 L N 4.303 125.523 121.223 -0.005 0.000 2.309 343 L HA 0.718 5.059 4.340 0.001 0.000 0.261 343 L C -1.730 175.135 176.870 -0.008 0.000 1.021 343 L CA -1.776 53.060 54.840 -0.007 0.000 0.823 343 L CB 1.835 43.890 42.059 -0.008 0.000 1.366 343 L HN 0.711 nan 8.230 nan 0.000 0.423 344 P HA 0.448 nan 4.420 nan 0.000 0.341 344 P C -1.100 176.192 177.300 -0.013 0.000 1.332 344 P CA -0.374 62.720 63.100 -0.010 0.000 0.769 344 P CB 1.288 32.982 31.700 -0.010 0.000 1.726 345 M N -2.880 116.711 119.600 -0.016 0.000 2.924 345 M HA 0.571 5.051 4.480 0.001 0.000 0.271 345 M C -1.084 175.201 176.300 -0.025 0.000 1.280 345 M CA -0.410 54.877 55.300 -0.021 0.000 0.813 345 M CB 2.225 34.814 32.600 -0.018 0.000 1.658 345 M HN 0.638 nan 8.290 nan 0.000 0.467 346 A N 0.390 123.189 122.820 -0.035 0.000 5.767 346 A HA 0.938 5.259 4.320 0.001 0.000 0.190 346 A C -2.133 175.413 177.584 -0.063 0.000 0.899 346 A CA -0.548 51.464 52.037 -0.042 0.000 0.816 346 A CB 1.159 20.133 19.000 -0.044 0.000 2.140 346 A HN 1.062 nan 8.150 nan 0.000 1.042 347 L N -0.837 120.330 121.223 -0.094 0.000 4.768 347 L HA 0.439 4.780 4.340 0.001 0.000 0.254 347 L C -1.851 174.890 176.870 -0.213 0.000 1.073 347 L CA 0.037 54.776 54.840 -0.170 0.000 1.079 347 L CB 0.815 42.802 42.059 -0.120 0.000 1.842 347 L HN 0.931 nan 8.230 nan 0.000 0.495 348 E N 2.891 122.867 120.200 -0.373 0.000 2.423 348 E HA 0.518 4.869 4.350 0.001 0.000 0.280 348 E C -1.964 174.324 176.600 -0.522 0.000 1.030 348 E CA -0.719 55.497 56.400 -0.306 0.000 0.812 348 E CB 2.360 31.989 29.700 -0.119 0.000 1.313 348 E HN 0.426 nan 8.360 nan 0.000 0.456 349 Y N 0.110 120.411 120.300 0.001 0.000 2.686 349 Y HA 0.549 5.099 4.550 0.000 0.000 0.330 349 Y C 0.050 175.951 175.900 0.002 0.000 1.082 349 Y CA -0.695 57.406 58.100 0.001 0.000 1.158 349 Y CB 1.869 40.330 38.460 0.001 0.000 1.333 349 Y HN 0.336 nan 8.280 nan 0.000 0.519 350 E N -0.422 119.896 120.200 0.197 0.000 2.408 350 E HA 0.470 4.821 4.350 0.001 0.000 0.275 350 E C -1.611 175.039 176.600 0.083 0.000 0.935 350 E CA -0.870 55.591 56.400 0.103 0.000 0.775 350 E CB 2.561 32.299 29.700 0.064 0.000 1.277 350 E HN 0.400 nan 8.360 nan 0.000 0.455 351 S N 1.279 117.010 115.700 0.052 0.000 2.501 351 S HA 0.588 5.059 4.470 0.001 0.000 0.301 351 S C -1.310 173.306 174.600 0.026 0.000 1.096 351 S CA -0.597 57.624 58.200 0.034 0.000 1.063 351 S CB 0.618 63.832 63.200 0.025 0.000 1.042 351 S HN 0.366 nan 8.310 nan 0.000 0.494 352 L N 4.086 125.321 121.223 0.020 0.000 2.325 352 L HA 0.600 4.941 4.340 0.001 0.000 0.281 352 L C -0.202 176.675 176.870 0.011 0.000 1.004 352 L CA 0.078 54.927 54.840 0.016 0.000 0.823 352 L CB 2.018 44.086 42.059 0.016 0.000 1.236 352 L HN 0.702 nan 8.230 nan 0.000 0.415 353 T N 2.855 117.416 114.554 0.012 0.000 2.812 353 T HA 0.540 4.890 4.350 0.001 0.000 0.282 353 T C -1.396 173.310 174.700 0.009 0.000 0.990 353 T CA -0.582 61.523 62.100 0.009 0.000 0.960 353 T CB 0.532 69.406 68.868 0.011 0.000 0.948 353 T HN 0.544 nan 8.240 nan 0.000 0.438 354 D N 4.236 124.640 120.400 0.007 0.000 2.542 354 D HA 0.272 4.913 4.640 0.001 0.000 0.252 354 D C 0.351 176.654 176.300 0.006 0.000 1.222 354 D CA -0.345 53.658 54.000 0.006 0.000 0.895 354 D CB 2.088 42.888 40.800 0.000 0.000 1.207 354 D HN 0.368 nan 8.370 nan 0.000 0.558 355 V N 2.629 122.550 119.914 0.011 0.000 3.252 355 V HA -0.051 4.070 4.120 0.001 0.000 0.350 355 V C 1.705 177.809 176.094 0.015 0.000 1.329 355 V CA 0.077 62.386 62.300 0.015 0.000 1.258 355 V CB -0.136 31.701 31.823 0.022 0.000 1.208 355 V HN 0.356 nan 8.190 nan 0.000 0.462 356 Q N 0.196 119.998 119.800 0.004 0.000 2.123 356 Q HA -0.147 4.193 4.340 0.001 0.000 0.199 356 Q C 2.413 178.410 176.000 -0.006 0.000 0.966 356 Q CA 1.837 57.635 55.803 -0.007 0.000 0.845 356 Q CB -0.774 27.948 28.738 -0.026 0.000 0.907 356 Q HN 0.611 nan 8.270 nan 0.000 0.439 357 T N 1.130 115.680 114.554 -0.005 0.000 2.624 357 T HA -0.315 4.036 4.350 0.001 0.000 0.268 357 T C 1.905 176.609 174.700 0.006 0.000 1.041 357 T CA 2.216 64.313 62.100 -0.004 0.000 1.159 357 T CB -0.098 68.769 68.868 -0.003 0.000 0.863 357 T HN 0.422 nan 8.240 nan 0.000 0.434 358 Q N -0.326 119.483 119.800 0.015 0.000 2.112 358 Q HA -0.116 4.225 4.340 0.001 0.000 0.206 358 Q C 2.399 178.422 176.000 0.038 0.000 0.987 358 Q CA 2.042 57.860 55.803 0.025 0.000 0.858 358 Q CB -0.310 28.445 28.738 0.028 0.000 0.905 358 Q HN 0.711 nan 8.270 nan 0.000 0.420 359 I N -0.222 120.374 120.570 0.044 0.000 2.179 359 I HA -0.272 3.899 4.170 0.001 0.000 0.242 359 I C 2.256 178.393 176.117 0.033 0.000 1.088 359 I CA 0.887 62.227 61.300 0.066 0.000 1.357 359 I CB -0.316 37.710 38.000 0.044 0.000 1.051 359 I HN 0.116 nan 8.210 nan 0.000 0.409 360 V N 0.125 120.039 119.914 0.001 0.000 2.237 360 V HA -0.318 3.802 4.120 0.001 0.000 0.245 360 V C 2.504 178.601 176.094 0.006 0.000 1.046 360 V CA 2.554 64.847 62.300 -0.013 0.000 1.007 360 V CB -1.032 30.776 31.823 -0.025 0.000 0.638 360 V HN 0.433 nan 8.190 nan 0.000 0.445 361 T N -0.114 114.447 114.554 0.012 0.000 2.699 361 T HA -0.240 4.111 4.350 0.001 0.000 0.268 361 T C 1.948 176.667 174.700 0.031 0.000 1.036 361 T CA 1.852 63.963 62.100 0.018 0.000 1.147 361 T CB -0.368 68.510 68.868 0.016 0.000 0.862 361 T HN 0.587 nan 8.240 nan 0.000 0.446 362 A N 0.592 123.437 122.820 0.041 0.000 1.930 362 A HA 0.020 4.341 4.320 0.001 0.000 0.217 362 A C 2.222 179.845 177.584 0.066 0.000 1.175 362 A CA 1.197 53.267 52.037 0.056 0.000 0.627 362 A CB -0.582 18.461 19.000 0.072 0.000 0.815 362 A HN 0.599 nan 8.150 nan 0.000 0.443 363 I N -0.800 119.803 120.570 0.055 0.000 2.353 363 I HA -0.265 3.905 4.170 0.001 0.000 0.248 363 I C 2.717 178.856 176.117 0.036 0.000 1.119 363 I CA 1.156 62.481 61.300 0.042 0.000 1.417 363 I CB -0.454 37.548 38.000 0.003 0.000 1.078 363 I HN 0.425 nan 8.210 nan 0.000 0.421 364 Q N 0.676 120.494 119.800 0.030 0.000 2.135 364 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 364 Q C 2.447 178.488 176.000 0.068 0.000 0.981 364 Q CA 1.876 57.700 55.803 0.035 0.000 0.856 364 Q CB -0.192 28.562 28.738 0.027 0.000 0.902 364 Q HN 0.602 nan 8.270 nan 0.000 0.425 365 A N 0.947 123.811 122.820 0.073 0.000 1.854 365 A HA -0.177 4.144 4.320 0.001 0.000 0.214 365 A C 1.928 179.603 177.584 0.152 0.000 1.192 365 A CA 1.044 53.136 52.037 0.091 0.000 0.611 365 A CB -0.418 18.620 19.000 0.062 0.000 0.832 365 A HN 0.199 nan 8.150 nan 0.000 0.442 366 E N -0.127 120.165 120.200 0.153 0.000 2.171 366 E HA -0.191 4.160 4.350 0.001 0.000 0.197 366 E C 1.963 178.772 176.600 0.350 0.000 0.997 366 E CA 1.208 57.750 56.400 0.237 0.000 0.810 366 E CB -0.227 29.578 29.700 0.175 0.000 0.738 366 E HN 0.671 nan 8.360 nan 0.000 0.467 367 L N -0.517 120.822 121.223 0.194 0.000 2.130 367 L HA 0.024 4.365 4.340 0.001 0.000 0.200 367 L C 2.545 179.604 176.870 0.315 0.000 1.075 367 L CA 0.711 55.634 54.840 0.139 0.000 0.768 367 L CB -0.586 41.452 42.059 -0.036 0.000 0.933 367 L HN -0.005 nan 8.230 nan 0.000 0.451 368 A N -0.581 122.373 122.820 0.224 0.000 2.104 368 A HA -0.331 3.990 4.320 0.001 0.000 0.223 368 A C 2.110 179.863 177.584 0.282 0.000 1.164 368 A CA 2.106 54.271 52.037 0.214 0.000 0.659 368 A CB -1.249 17.834 19.000 0.140 0.000 0.808 368 A HN 0.615 nan 8.150 nan 0.000 0.465 369 H N -2.152 117.052 119.070 0.223 0.000 2.353 369 H HA -0.144 4.413 4.556 0.001 0.000 0.300 369 H C 1.645 177.049 175.328 0.127 0.000 1.090 369 H CA 1.577 57.710 56.048 0.143 0.000 1.327 369 H CB -0.108 29.723 29.762 0.116 0.000 1.383 369 H HN 0.511 nan 8.280 nan 0.000 0.508 370 F N 0.866 120.818 119.950 0.002 0.000 2.365 370 F HA -0.036 4.492 4.527 0.001 0.000 0.300 370 F C 2.720 178.471 175.800 -0.082 0.000 1.090 370 F CA 0.842 58.802 58.000 -0.067 0.000 1.408 370 F CB -0.428 38.611 39.000 0.066 0.000 1.060 370 F HN 0.107 nan 8.300 nan 0.000 0.534 371 R N 0.479 121.115 120.500 0.227 0.000 2.285 371 R HA -0.095 4.246 4.340 0.001 0.000 0.213 371 R C 1.455 177.683 176.300 -0.121 0.000 1.068 371 R CA 0.764 56.891 56.100 0.044 0.000 1.004 371 R CB -0.103 30.328 30.300 0.217 0.000 0.873 371 R HN 0.254 nan 8.270 nan 0.000 0.467 372 N N -0.296 118.373 118.700 -0.052 0.000 2.308 372 N HA -0.025 4.716 4.740 0.001 0.000 0.224 372 N C 0.098 175.530 175.510 -0.129 0.000 1.024 372 N CA 0.683 53.700 53.050 -0.055 0.000 1.118 372 N CB -0.953 37.555 38.487 0.034 0.000 1.399 372 N HN -0.089 nan 8.380 nan 0.000 0.594 373 T N 1.773 116.261 114.554 -0.111 0.000 2.933 373 T HA 0.096 4.446 4.350 0.001 0.000 0.306 373 T C 1.220 175.809 174.700 -0.184 0.000 1.045 373 T CA 0.154 62.174 62.100 -0.132 0.000 1.143 373 T CB 0.593 69.376 68.868 -0.141 0.000 1.003 373 T HN 0.387 nan 8.240 nan 0.000 0.540 374 A N 3.413 126.142 122.820 -0.152 0.000 2.298 374 A HA -0.110 4.211 4.320 0.001 0.000 0.215 374 A C 1.187 178.708 177.584 -0.105 0.000 1.193 374 A CA 0.896 52.841 52.037 -0.152 0.000 0.697 374 A CB -0.639 18.312 19.000 -0.082 0.000 0.774 374 A HN 0.859 nan 8.150 nan 0.000 0.492 375 Q N 0.351 120.088 119.800 -0.105 0.000 2.263 375 Q HA 0.110 4.451 4.340 0.001 0.000 0.289 375 Q C -2.255 173.841 176.000 0.160 0.000 1.061 375 Q CA -1.244 54.544 55.803 -0.025 0.000 0.927 375 Q CB 0.058 28.704 28.738 -0.153 0.000 1.154 375 Q HN 0.318 nan 8.270 nan 0.000 0.378 376 P HA 0.131 nan 4.420 nan 0.000 0.274 376 P C -0.573 176.939 177.300 0.353 0.000 1.256 376 P CA -0.164 63.124 63.100 0.313 0.000 0.795 376 P CB 0.650 32.453 31.700 0.172 0.000 1.038 377 I N 1.657 122.344 120.570 0.194 0.000 2.337 377 I HA 0.240 4.410 4.170 0.001 0.000 0.285 377 I C 0.346 176.438 176.117 -0.042 0.000 1.041 377 I CA -0.416 60.873 61.300 -0.018 0.000 1.199 377 I CB 0.369 38.244 38.000 -0.207 0.000 1.370 377 I HN 0.234 nan 8.210 nan 0.000 0.470 378 N N 6.860 125.563 118.700 0.004 0.000 2.485 378 N HA 0.198 4.939 4.740 0.001 0.000 0.243 378 N C 0.547 176.040 175.510 -0.028 0.000 0.987 378 N CA -0.410 52.642 53.050 0.004 0.000 0.940 378 N CB 1.517 40.035 38.487 0.050 0.000 1.122 378 N HN 0.446 nan 8.380 nan 0.000 0.509 379 L N 3.457 124.646 121.223 -0.057 0.000 2.131 379 L HA 0.015 4.355 4.340 0.001 0.000 0.210 379 L C 2.453 179.316 176.870 -0.012 0.000 1.092 379 L CA 1.595 56.402 54.840 -0.056 0.000 0.759 379 L CB -0.601 41.419 42.059 -0.065 0.000 0.903 379 L HN 0.675 nan 8.230 nan 0.000 0.435 380 G N -0.879 107.922 108.800 0.002 0.000 2.450 380 G HA2 -0.209 3.752 3.960 0.001 0.000 0.220 380 G HA3 -0.209 3.752 3.960 0.001 0.000 0.220 380 G C 1.610 176.536 174.900 0.043 0.000 1.130 380 G CA 0.908 46.024 45.100 0.027 0.000 0.760 380 G HN 0.507 nan 8.290 nan 0.000 0.557 381 A N -0.637 122.210 122.820 0.046 0.000 2.115 381 A HA 0.470 4.790 4.320 0.001 0.000 0.211 381 A C 2.347 179.977 177.584 0.077 0.000 1.169 381 A CA 0.930 53.008 52.037 0.069 0.000 0.787 381 A CB 0.195 19.249 19.000 0.090 0.000 0.858 381 A HN 0.182 nan 8.150 nan 0.000 0.474 382 V N 0.133 120.074 119.914 0.044 0.000 2.446 382 V HA -0.088 4.033 4.120 0.001 0.000 0.244 382 V C 2.440 178.547 176.094 0.022 0.000 1.039 382 V CA 1.201 63.517 62.300 0.026 0.000 1.045 382 V CB -0.578 31.191 31.823 -0.091 0.000 0.681 382 V HN 0.505 nan 8.190 nan 0.000 0.459 383 L N -0.183 121.046 121.223 0.009 0.000 2.027 383 L HA -0.217 4.124 4.340 0.001 0.000 0.206 383 L C 2.661 179.553 176.870 0.036 0.000 1.074 383 L CA 1.976 56.822 54.840 0.011 0.000 0.745 383 L CB -0.745 41.323 42.059 0.015 0.000 0.898 383 L HN 0.401 nan 8.230 nan 0.000 0.433 384 Q N 0.306 120.139 119.800 0.055 0.000 2.133 384 Q HA -0.312 4.029 4.340 0.001 0.000 0.208 384 Q C 2.066 178.110 176.000 0.073 0.000 0.991 384 Q CA 2.390 58.236 55.803 0.071 0.000 0.867 384 Q CB 0.000 28.782 28.738 0.073 0.000 0.911 384 Q HN 0.514 nan 8.270 nan 0.000 0.417 385 E N -1.072 119.172 120.200 0.073 0.000 2.112 385 E HA -0.163 4.188 4.350 0.001 0.000 0.190 385 E C 1.990 178.640 176.600 0.084 0.000 0.979 385 E CA 0.573 57.020 56.400 0.080 0.000 0.814 385 E CB 0.221 29.977 29.700 0.093 0.000 0.762 385 E HN 0.327 nan 8.360 nan 0.000 0.460 386 Q N 0.314 120.166 119.800 0.086 0.000 2.137 386 Q HA 0.003 4.344 4.340 0.001 0.000 0.198 386 Q C 2.318 178.411 176.000 0.154 0.000 0.960 386 Q CA 0.600 56.482 55.803 0.132 0.000 0.847 386 Q CB 0.006 28.810 28.738 0.109 0.000 0.915 386 Q HN 0.393 nan 8.270 nan 0.000 0.448 387 L N 0.318 121.561 121.223 0.033 0.000 2.456 387 L HA -0.101 4.240 4.340 0.001 0.000 0.224 387 L C 2.135 179.040 176.870 0.059 0.000 1.148 387 L CA 0.613 55.396 54.840 -0.096 0.000 0.825 387 L CB -0.459 41.533 42.059 -0.111 0.000 0.937 387 L HN 0.093 nan 8.230 nan 0.000 0.450 388 A N -0.092 122.785 122.820 0.095 0.000 1.872 388 A HA -0.138 4.183 4.320 0.001 0.000 0.214 388 A C 2.374 179.993 177.584 0.059 0.000 1.187 388 A CA 0.793 52.885 52.037 0.090 0.000 0.614 388 A CB -0.347 18.695 19.000 0.070 0.000 0.826 388 A HN 0.225 nan 8.150 nan 0.000 0.442 389 R N -1.641 118.871 120.500 0.021 0.000 2.159 389 R HA -0.113 4.228 4.340 0.001 0.000 0.237 389 R C -0.415 175.687 176.300 -0.330 0.000 1.131 389 R CA 0.995 56.983 56.100 -0.187 0.000 0.982 389 R CB -0.233 29.868 30.300 -0.331 0.000 0.868 389 R HN 0.624 nan 8.270 nan 0.000 0.453 390 Y N -0.577 119.713 120.300 -0.017 0.000 2.598 390 Y HA 0.425 4.976 4.550 0.001 0.000 0.340 390 Y C -2.005 173.963 175.900 0.114 0.000 1.038 390 Y CA -3.350 54.755 58.100 0.008 0.000 1.100 390 Y CB 0.781 39.212 38.460 -0.048 0.000 1.281 390 Y HN -0.090 nan 8.280 nan 0.000 0.488 391 P HA 0.113 nan 4.420 nan 0.000 0.278 391 P C -0.931 176.570 177.300 0.334 0.000 1.258 391 P CA -0.678 62.575 63.100 0.256 0.000 0.811 391 P CB 1.106 32.888 31.700 0.138 0.000 1.063 392 Q N 0.426 120.196 119.800 -0.052 0.000 3.141 392 Q HA 0.119 4.460 4.340 0.001 0.000 0.304 392 Q C 0.168 176.109 176.000 -0.098 0.000 1.305 392 Q CA 0.054 55.590 55.803 -0.446 0.000 0.929 392 Q CB -0.513 27.811 28.738 -0.691 0.000 1.701 392 Q HN 0.341 nan 8.270 nan 0.000 0.483 393 S N -0.139 115.614 115.700 0.089 0.000 2.807 393 S HA 0.229 4.699 4.470 0.001 0.000 0.247 393 S C 0.981 175.640 174.600 0.099 0.000 1.078 393 S CA -0.274 57.967 58.200 0.069 0.000 0.867 393 S CB 0.509 63.755 63.200 0.077 0.000 0.797 393 S HN 0.343 nan 8.310 nan 0.000 0.515 394 R N 0.751 121.338 120.500 0.145 0.000 2.652 394 R HA 0.359 4.700 4.340 0.001 0.000 0.372 394 R C 0.336 176.683 176.300 0.078 0.000 1.104 394 R CA -0.009 56.145 56.100 0.089 0.000 1.072 394 R CB -0.188 30.133 30.300 0.035 0.000 1.367 394 R HN 0.363 nan 8.270 nan 0.000 0.577 395 H N 0.625 119.695 119.070 -0.001 0.000 2.267 395 H HA -0.107 4.449 4.556 0.001 0.000 0.297 395 H C 1.636 177.004 175.328 0.067 0.000 1.080 395 H CA 2.230 58.277 56.048 -0.002 0.000 1.278 395 H CB -0.237 29.522 29.762 -0.005 0.000 1.365 395 H HN 0.188 nan 8.280 nan 0.000 0.489 396 F N 1.329 121.312 119.950 0.054 0.000 2.015 396 F HA -0.380 4.148 4.527 0.001 0.000 0.297 396 F C 2.141 177.914 175.800 -0.046 0.000 1.141 396 F CA 1.386 59.387 58.000 0.002 0.000 1.192 396 F CB -0.056 38.943 39.000 -0.001 0.000 0.957 396 F HN 0.202 nan 8.300 nan 0.000 0.491 397 D N 0.408 120.817 120.400 0.015 0.000 2.230 397 D HA -0.263 4.377 4.640 0.001 0.000 0.189 397 D C 2.204 178.387 176.300 -0.197 0.000 1.006 397 D CA 2.088 56.001 54.000 -0.146 0.000 0.853 397 D CB -1.160 39.590 40.800 -0.084 0.000 0.959 397 D HN 0.216 nan 8.370 nan 0.000 0.449 398 V N 1.692 121.469 119.914 -0.227 0.000 2.227 398 V HA -0.344 3.776 4.120 0.001 0.000 0.249 398 V C 2.486 178.443 176.094 -0.229 0.000 1.046 398 V CA 2.656 64.752 62.300 -0.340 0.000 1.015 398 V CB -1.346 30.149 31.823 -0.546 0.000 0.648 398 V HN 0.370 nan 8.190 nan 0.000 0.460 399 A N 0.302 123.022 122.820 -0.166 0.000 1.891 399 A HA -0.387 3.934 4.320 0.001 0.000 0.221 399 A C 2.208 179.719 177.584 -0.122 0.000 1.394 399 A CA 3.285 55.266 52.037 -0.095 0.000 0.730 399 A CB -1.045 17.963 19.000 0.014 0.000 0.845 399 A HN 0.596 nan 8.150 nan 0.000 0.471 400 R N -0.679 119.717 120.500 -0.172 0.000 2.224 400 R HA -0.268 4.073 4.340 0.001 0.000 0.255 400 R C 2.086 178.278 176.300 -0.181 0.000 1.130 400 R CA 2.191 58.149 56.100 -0.237 0.000 0.957 400 R CB -0.960 29.068 30.300 -0.453 0.000 0.907 400 R HN 0.710 nan 8.270 nan 0.000 0.446 401 I N 0.576 121.037 120.570 -0.181 0.000 2.142 401 I HA -0.272 3.899 4.170 0.001 0.000 0.240 401 I C 2.422 178.467 176.117 -0.120 0.000 1.078 401 I CA 1.433 62.647 61.300 -0.143 0.000 1.343 401 I CB -0.428 37.487 38.000 -0.141 0.000 1.046 401 I HN 0.129 nan 8.210 nan 0.000 0.405 402 I N 0.221 120.717 120.570 -0.123 0.000 2.315 402 I HA -0.270 3.900 4.170 0.001 0.000 0.251 402 I C 2.415 178.467 176.117 -0.109 0.000 1.125 402 I CA 1.122 62.357 61.300 -0.109 0.000 1.392 402 I CB -0.499 37.438 38.000 -0.104 0.000 1.065 402 I HN 0.078 nan 8.210 nan 0.000 0.424 403 V N 0.683 120.534 119.914 -0.105 0.000 2.251 403 V HA -0.282 3.839 4.120 0.001 0.000 0.237 403 V C 2.235 178.270 176.094 -0.099 0.000 1.040 403 V CA 2.241 64.482 62.300 -0.098 0.000 1.005 403 V CB -0.592 31.180 31.823 -0.084 0.000 0.645 403 V HN 0.353 nan 8.190 nan 0.000 0.458 404 D N -0.714 119.627 120.400 -0.099 0.000 2.191 404 D HA -0.249 4.392 4.640 0.001 0.000 0.190 404 D C 2.249 178.499 176.300 -0.083 0.000 1.007 404 D CA 1.725 55.672 54.000 -0.089 0.000 0.865 404 D CB -0.066 40.679 40.800 -0.093 0.000 0.929 404 D HN 0.292 nan 8.370 nan 0.000 0.447 405 Q N -0.286 119.463 119.800 -0.085 0.000 2.050 405 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 405 Q C 2.238 178.186 176.000 -0.086 0.000 0.980 405 Q CA 1.386 57.144 55.803 -0.075 0.000 0.840 405 Q CB -0.729 27.968 28.738 -0.068 0.000 0.898 405 Q HN 0.390 nan 8.270 nan 0.000 0.424 406 A N 0.532 123.287 122.820 -0.109 0.000 1.859 406 A HA -0.198 4.123 4.320 0.001 0.000 0.218 406 A C 2.334 179.836 177.584 -0.137 0.000 1.209 406 A CA 2.198 54.151 52.037 -0.139 0.000 0.639 406 A CB -1.132 17.774 19.000 -0.158 0.000 0.835 406 A HN 0.239 nan 8.150 nan 0.000 0.450 407 V N 0.343 120.184 119.914 -0.121 0.000 2.794 407 V HA -0.245 3.876 4.120 0.001 0.000 0.260 407 V C 1.942 177.975 176.094 -0.101 0.000 1.103 407 V CA 2.178 64.410 62.300 -0.114 0.000 1.125 407 V CB -0.837 30.929 31.823 -0.095 0.000 0.702 407 V HN 0.503 nan 8.190 nan 0.000 0.494 408 K N -0.809 119.538 120.400 -0.087 0.000 2.522 408 K HA 0.117 4.438 4.320 0.001 0.000 0.194 408 K C 1.124 177.687 176.600 -0.062 0.000 1.026 408 K CA 0.184 56.431 56.287 -0.066 0.000 1.119 408 K CB 0.203 32.672 32.500 -0.051 0.000 0.856 408 K HN 0.324 nan 8.250 nan 0.000 0.513 409 L N -1.552 119.612 121.223 -0.098 0.000 2.541 409 L HA 0.223 4.564 4.340 0.001 0.000 0.187 409 L C 1.217 177.993 176.870 -0.157 0.000 1.098 409 L CA 0.686 55.468 54.840 -0.097 0.000 0.846 409 L CB 0.141 42.133 42.059 -0.111 0.000 1.151 409 L HN 0.136 nan 8.230 nan 0.000 0.492 410 G N -1.262 107.375 108.800 -0.273 0.000 3.003 410 G HA2 0.671 4.631 3.960 0.001 0.000 0.243 410 G HA3 0.671 4.631 3.960 0.001 0.000 0.243 410 G C -1.325 173.461 174.900 -0.190 0.000 1.176 410 G CA -0.289 44.651 45.100 -0.267 0.000 0.812 410 G HN -0.042 nan 8.290 nan 0.000 0.584 411 M N -1.221 118.285 119.600 -0.157 0.000 2.520 411 M HA 0.734 5.215 4.480 0.001 0.000 0.280 411 M C -0.648 175.626 176.300 -0.043 0.000 1.232 411 M CA -1.080 54.172 55.300 -0.081 0.000 0.892 411 M CB 2.327 34.911 32.600 -0.027 0.000 1.728 411 M HN 0.815 nan 8.290 nan 0.000 0.475 412 A N 1.880 124.698 122.820 -0.004 0.000 2.545 412 A HA 0.408 4.729 4.320 0.001 0.000 0.297 412 A C 1.269 178.897 177.584 0.074 0.000 1.340 412 A CA 0.201 52.263 52.037 0.040 0.000 1.016 412 A CB -0.503 18.565 19.000 0.113 0.000 1.122 412 A HN 1.072 nan 8.150 nan 0.000 0.537 413 S N 2.339 118.058 115.700 0.031 0.000 2.378 413 S HA -0.302 4.169 4.470 0.001 0.000 0.229 413 S C 1.253 175.849 174.600 -0.007 0.000 1.052 413 S CA 1.746 59.951 58.200 0.007 0.000 1.084 413 S CB -0.507 62.675 63.200 -0.029 0.000 0.950 413 S HN 0.810 nan 8.310 nan 0.000 0.440 414 Q N 1.287 121.056 119.800 -0.052 0.000 3.026 414 Q HA 0.130 4.470 4.340 0.001 0.000 0.258 414 Q C -0.006 175.994 176.000 -0.000 0.000 1.388 414 Q CA -0.072 55.672 55.803 -0.099 0.000 1.000 414 Q CB -0.069 28.522 28.738 -0.245 0.000 1.634 414 Q HN 0.597 nan 8.270 nan 0.000 0.571 415 D N 0.335 120.879 120.400 0.240 0.000 2.480 415 D HA -0.013 4.628 4.640 0.001 0.000 0.243 415 D C 0.714 177.165 176.300 0.252 0.000 1.120 415 D CA 0.303 54.483 54.000 0.300 0.000 0.835 415 D CB 0.478 41.405 40.800 0.212 0.000 1.204 415 D HN 0.675 nan 8.370 nan 0.000 0.513 416 H N -0.064 119.026 119.070 0.033 0.000 2.451 416 H HA 0.097 4.654 4.556 0.001 0.000 0.294 416 H C 1.129 176.471 175.328 0.025 0.000 1.028 416 H CA 0.133 56.195 56.048 0.024 0.000 1.349 416 H CB 0.408 30.176 29.762 0.011 0.000 1.444 416 H HN -0.024 nan 8.280 nan 0.000 0.538 417 Q N 1.194 121.082 119.800 0.146 0.000 2.592 417 Q HA -0.071 4.270 4.340 0.001 0.000 0.219 417 Q C 1.012 177.056 176.000 0.073 0.000 0.984 417 Q CA 0.782 56.623 55.803 0.064 0.000 0.911 417 Q CB -0.782 27.959 28.738 0.005 0.000 0.962 417 Q HN 0.554 nan 8.270 nan 0.000 0.532 418 A N -0.787 122.094 122.820 0.102 0.000 2.667 418 A HA -0.148 4.172 4.320 0.001 0.000 0.298 418 A C -0.102 177.548 177.584 0.109 0.000 1.483 418 A CA 0.616 52.712 52.037 0.098 0.000 0.738 418 A CB -1.899 17.144 19.000 0.072 0.000 1.067 418 A HN 0.103 nan 8.150 nan 0.000 0.451 419 V N 1.598 121.596 119.914 0.140 0.000 2.326 419 V HA 0.359 4.480 4.120 0.001 0.000 0.281 419 V C 0.203 176.429 176.094 0.221 0.000 1.015 419 V CA -0.485 61.903 62.300 0.146 0.000 0.823 419 V CB 1.056 32.918 31.823 0.065 0.000 1.009 419 V HN 0.711 nan 8.190 nan 0.000 0.436 420 Y N 9.109 129.456 120.300 0.078 0.000 2.721 420 Y HA 0.262 4.812 4.550 0.001 0.000 0.329 420 Y C -1.769 174.158 175.900 0.044 0.000 1.211 420 Y CA -1.749 56.374 58.100 0.038 0.000 1.512 420 Y CB 0.587 39.063 38.460 0.026 0.000 1.249 420 Y HN 0.461 nan 8.280 nan 0.000 0.549 421 P HA 0.247 nan 4.420 nan 0.000 0.290 421 P C -1.006 175.672 177.300 -1.037 0.000 1.276 421 P CA -0.302 62.371 63.100 -0.711 0.000 0.808 421 P CB 1.839 33.057 31.700 -0.803 0.000 0.966 422 V N 2.396 121.990 119.914 -0.533 0.000 3.214 422 V HA 0.153 4.274 4.120 0.001 0.000 0.306 422 V C 0.151 176.075 176.094 -0.283 0.000 1.078 422 V CA -0.423 61.699 62.300 -0.297 0.000 1.077 422 V CB 0.427 32.223 31.823 -0.044 0.000 1.121 422 V HN 0.548 nan 8.190 nan 0.000 0.468 423 W N 1.513 122.775 121.300 -0.065 0.000 2.422 423 W HA 0.466 5.126 4.660 0.001 0.000 0.349 423 W C 0.437 176.950 176.519 -0.010 0.000 1.062 423 W CA -0.178 57.148 57.345 -0.033 0.000 1.497 423 W CB 0.207 29.669 29.460 0.004 0.000 1.407 423 W HN 0.501 nan 8.180 nan 0.000 0.393 424 Q N 6.394 126.262 119.800 0.113 0.000 2.301 424 Q HA 0.068 4.408 4.340 0.001 0.000 0.262 424 Q C -1.911 174.178 176.000 0.148 0.000 1.168 424 Q CA -1.519 54.342 55.803 0.097 0.000 0.908 424 Q CB 0.459 29.220 28.738 0.038 0.000 1.348 424 Q HN 0.127 nan 8.270 nan 0.000 0.441 425 P HA -0.044 nan 4.420 nan 0.000 0.267 425 P C -0.611 176.761 177.300 0.121 0.000 1.205 425 P CA 0.318 63.502 63.100 0.139 0.000 0.765 425 P CB 0.771 32.541 31.700 0.116 0.000 0.828 426 I N 1.167 121.813 120.570 0.126 0.000 3.474 426 I HA 0.298 4.469 4.170 0.001 0.000 0.294 426 I C 1.414 177.608 176.117 0.128 0.000 1.185 426 I CA -0.190 61.180 61.300 0.117 0.000 1.003 426 I CB 0.371 38.438 38.000 0.111 0.000 1.327 426 I HN 0.471 nan 8.210 nan 0.000 0.541 427 D N 1.127 121.604 120.400 0.129 0.000 3.287 427 D HA -0.307 4.333 4.640 0.001 0.000 0.177 427 D C 0.269 176.699 176.300 0.218 0.000 1.205 427 D CA 2.072 56.155 54.000 0.137 0.000 1.054 427 D CB -0.312 40.510 40.800 0.036 0.000 0.550 427 D HN 0.848 nan 8.370 nan 0.000 0.595 428 D N -2.201 118.441 120.400 0.403 0.000 2.475 428 D HA 0.026 4.667 4.640 0.001 0.000 0.306 428 D C 1.304 177.858 176.300 0.424 0.000 1.304 428 D CA -0.092 54.142 54.000 0.391 0.000 0.862 428 D CB -0.031 40.976 40.800 0.345 0.000 1.306 428 D HN 0.181 nan 8.370 nan 0.000 0.494 429 F N 0.647 120.601 119.950 0.007 0.000 2.453 429 F HA 0.299 4.826 4.527 0.001 0.000 0.284 429 F C 1.990 177.780 175.800 -0.016 0.000 1.065 429 F CA 0.363 58.357 58.000 -0.010 0.000 1.411 429 F CB -0.015 38.970 39.000 -0.025 0.000 1.131 429 F HN -0.100 nan 8.300 nan 0.000 0.582 430 S N -1.349 114.472 115.700 0.202 0.000 4.476 430 S HA 0.366 4.836 4.470 0.001 0.000 0.193 430 S C 0.677 175.311 174.600 0.056 0.000 1.131 430 S CA -0.126 58.123 58.200 0.081 0.000 1.198 430 S CB -0.886 62.336 63.200 0.036 0.000 1.566 430 S HN 0.223 nan 8.310 nan 0.000 0.507 431 A N 1.748 124.598 122.820 0.050 0.000 2.592 431 A HA 0.377 4.698 4.320 0.001 0.000 0.234 431 A C 0.334 177.981 177.584 0.106 0.000 1.049 431 A CA 1.092 53.169 52.037 0.067 0.000 0.874 431 A CB -0.634 18.416 19.000 0.083 0.000 0.896 431 A HN 1.754 nan 8.150 nan 0.000 0.466 432 A N 1.448 124.361 122.820 0.154 0.000 2.585 432 A HA 0.555 4.876 4.320 0.001 0.000 0.299 432 A C -0.847 176.984 177.584 0.412 0.000 1.047 432 A CA -0.046 52.142 52.037 0.251 0.000 0.723 432 A CB 0.545 19.705 19.000 0.266 0.000 1.275 432 A HN 1.841 nan 8.150 nan 0.000 0.408 433 V N 1.267 121.362 119.914 0.301 0.000 2.547 433 V HA 0.656 4.777 4.120 0.001 0.000 0.299 433 V C 0.218 176.253 176.094 -0.098 0.000 1.040 433 V CA -0.511 61.894 62.300 0.175 0.000 0.913 433 V CB 1.679 33.528 31.823 0.044 0.000 0.992 433 V HN 0.903 nan 8.190 nan 0.000 0.449 434 Q N 2.290 121.764 119.800 -0.542 0.000 2.394 434 Q HA 0.721 5.062 4.340 0.001 0.000 0.259 434 Q C -0.755 174.896 176.000 -0.582 0.000 1.021 434 Q CA -0.281 54.903 55.803 -1.033 0.000 0.805 434 Q CB 1.419 28.891 28.738 -2.110 0.000 1.226 434 Q HN 1.048 nan 8.270 nan 0.000 0.476 435 A N 3.652 126.212 122.820 -0.433 0.000 2.608 435 A HA 0.463 4.784 4.320 0.001 0.000 0.292 435 A C -1.980 175.490 177.584 -0.190 0.000 1.066 435 A CA -0.669 51.184 52.037 -0.307 0.000 0.676 435 A CB 1.118 20.007 19.000 -0.185 0.000 1.277 435 A HN 0.865 nan 8.150 nan 0.000 0.413 436 H N 0.335 119.316 119.070 -0.148 0.000 2.472 436 H HA 0.501 5.058 4.556 0.001 0.000 0.338 436 H C -0.584 174.694 175.328 -0.083 0.000 1.133 436 H CA -0.997 54.985 56.048 -0.110 0.000 1.216 436 H CB 1.196 30.905 29.762 -0.089 0.000 1.497 436 H HN 0.529 nan 8.280 nan 0.000 0.500 437 L N 3.716 124.977 121.223 0.064 0.000 2.615 437 L HA -0.103 4.238 4.340 0.001 0.000 0.284 437 L C 0.406 177.281 176.870 0.009 0.000 1.237 437 L CA 0.867 55.720 54.840 0.022 0.000 0.905 437 L CB -0.345 41.724 42.059 0.018 0.000 1.149 437 L HN 0.537 nan 8.230 nan 0.000 0.499 438 I N 3.240 123.797 120.570 -0.023 0.000 2.270 438 I HA 0.017 4.187 4.170 0.001 0.000 0.294 438 I C 0.743 176.839 176.117 -0.035 0.000 1.164 438 I CA -0.190 61.060 61.300 -0.084 0.000 1.680 438 I CB -0.513 37.355 38.000 -0.221 0.000 1.494 438 I HN 0.700 nan 8.210 nan 0.000 0.767 439 D N 3.179 123.594 120.400 0.027 0.000 2.225 439 D HA -0.203 4.438 4.640 0.001 0.000 0.229 439 D C 0.990 177.392 176.300 0.171 0.000 1.096 439 D CA 1.386 55.442 54.000 0.093 0.000 0.964 439 D CB -0.125 40.699 40.800 0.041 0.000 1.336 439 D HN 0.593 nan 8.370 nan 0.000 0.511 440 Q N 0.329 120.189 119.800 0.101 0.000 2.263 440 Q HA 0.064 4.405 4.340 0.001 0.000 0.289 440 Q C -0.993 175.088 176.000 0.134 0.000 1.061 440 Q CA 0.163 56.046 55.803 0.133 0.000 0.927 440 Q CB 0.141 28.917 28.738 0.064 0.000 1.154 440 Q HN 0.281 nan 8.270 nan 0.000 0.378 441 Y N 1.130 121.439 120.300 0.015 0.000 2.488 441 Y HA 0.293 4.844 4.550 0.001 0.000 0.325 441 Y C -0.034 175.876 175.900 0.015 0.000 1.204 441 Y CA -1.124 56.986 58.100 0.017 0.000 1.229 441 Y CB 1.543 40.017 38.460 0.023 0.000 1.274 441 Y HN 0.739 nan 8.280 nan 0.000 0.493 442 D N 0.272 120.766 120.400 0.156 0.000 2.277 442 D HA 0.410 5.051 4.640 0.001 0.000 0.250 442 D C -0.956 175.408 176.300 0.107 0.000 1.032 442 D CA -0.407 53.649 54.000 0.092 0.000 0.947 442 D CB 0.901 41.726 40.800 0.042 0.000 1.159 442 D HN 0.385 nan 8.370 nan 0.000 0.460 443 K N 0.000 120.442 120.400 0.070 0.000 2.780 443 K HA 0.000 4.321 4.320 0.001 0.000 0.191 443 K CA 0.000 56.321 56.287 0.057 0.000 0.838 443 K CB 0.000 32.527 32.500 0.044 0.000 1.064 443 K HN 0.000 nan 8.250 nan 0.000 0.543