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 1k8f_1_D DATA FIRST_RESID 319 DATA SEQUENCE PAVLELEGKK WRVENQENVS NLVIEDTELK QVAYIYKCVN TTLQIKGKIN DATA SEQUENCE SITVDNCKKL GLVFDDVVGI VEIINSKDVK VQVMGKVPTI SINKTDGCHA DATA SEQUENCE YLSKNSLDCE IVSAKSSEMN VLIPTEGGDF NEFPVPEQFK TLWNGQKLVT DATA SEQUENCE TVTEIAG 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 319 P HA 0.000 nan 4.420 nan 0.000 0.216 319 P C 0.000 177.320 177.300 0.034 0.000 1.155 319 P CA 0.000 63.115 63.100 0.026 0.000 0.800 319 P CB 0.000 31.714 31.700 0.023 0.000 0.726 320 A N 1.085 123.924 122.820 0.032 0.000 2.566 320 A HA 0.491 4.811 4.320 -0.001 0.000 0.245 320 A C 0.267 177.882 177.584 0.052 0.000 1.056 320 A CA 0.278 52.339 52.037 0.040 0.000 0.757 320 A CB -0.135 18.884 19.000 0.033 0.000 0.979 320 A HN 0.376 nan 8.150 nan 0.000 0.508 321 V N 3.384 123.339 119.914 0.069 0.000 2.815 321 V HA 0.703 4.823 4.120 -0.001 0.000 0.314 321 V C -0.469 175.688 176.094 0.105 0.000 1.064 321 V CA -0.638 61.711 62.300 0.080 0.000 0.952 321 V CB 1.677 33.551 31.823 0.085 0.000 1.020 321 V HN 0.940 nan 8.190 nan 0.000 0.439 322 L N 4.469 125.764 121.223 0.121 0.000 2.847 322 L HA 0.510 4.849 4.340 -0.001 0.000 0.243 322 L C -0.874 176.125 176.870 0.216 0.000 0.978 322 L CA -0.175 54.771 54.840 0.176 0.000 1.030 322 L CB 0.774 42.917 42.059 0.141 0.000 1.351 322 L HN 1.000 nan 8.230 nan 0.000 0.512 323 E N 3.068 123.401 120.200 0.222 0.000 2.380 323 E HA 0.368 4.718 4.350 -0.001 0.000 0.281 323 E C -1.844 174.683 176.600 -0.123 0.000 0.999 323 E CA -1.046 55.417 56.400 0.105 0.000 0.800 323 E CB 2.061 31.776 29.700 0.025 0.000 1.228 323 E HN 0.359 nan 8.360 nan 0.000 0.436 324 L N 1.789 122.646 121.223 -0.610 0.000 2.367 324 L HA 0.290 4.629 4.340 -0.001 0.000 0.275 324 L C -0.199 176.408 176.870 -0.439 0.000 1.129 324 L CA 0.558 54.821 54.840 -0.962 0.000 0.839 324 L CB 0.674 41.845 42.059 -1.480 0.000 1.133 324 L HN 0.728 nan 8.230 nan 0.000 0.453 325 E N 4.740 124.750 120.200 -0.317 0.000 2.795 325 E HA 0.467 4.817 4.350 -0.001 0.000 0.226 325 E C 0.281 176.780 176.600 -0.169 0.000 1.088 325 E CA 0.338 56.626 56.400 -0.187 0.000 0.812 325 E CB 0.084 29.713 29.700 -0.118 0.000 1.328 325 E HN 0.974 nan 8.360 nan 0.000 0.410 326 G N 4.116 112.810 108.800 -0.177 0.000 2.650 326 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.264 326 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.264 326 G C 0.685 175.492 174.900 -0.155 0.000 1.263 326 G CA 0.290 45.310 45.100 -0.133 0.000 0.960 326 G HN 0.458 nan 8.290 nan 0.000 0.548 327 K N 0.644 120.980 120.400 -0.108 0.000 2.334 327 K HA 0.198 4.518 4.320 -0.001 0.000 0.195 327 K C 1.108 177.662 176.600 -0.076 0.000 1.045 327 K CA 0.194 56.435 56.287 -0.077 0.000 1.004 327 K CB 0.245 32.731 32.500 -0.023 0.000 0.837 327 K HN 0.252 nan 8.250 nan 0.000 0.510 328 K N 0.666 121.014 120.400 -0.086 0.000 2.312 328 K HA 0.030 4.350 4.320 -0.001 0.000 0.287 328 K C -1.298 175.264 176.600 -0.062 0.000 1.062 328 K CA -0.269 56.007 56.287 -0.019 0.000 0.934 328 K CB 0.423 32.919 32.500 -0.006 0.000 1.027 328 K HN 0.011 nan 8.250 nan 0.000 0.478 329 W N 5.937 127.263 121.300 0.045 0.000 2.360 329 W HA 0.187 4.847 4.660 -0.000 0.000 0.344 329 W C 0.264 176.826 176.519 0.071 0.000 1.025 329 W CA -0.697 56.676 57.345 0.046 0.000 1.480 329 W CB 0.584 30.067 29.460 0.039 0.000 1.350 329 W HN 0.233 nan 8.180 nan 0.000 0.382 330 R N 3.085 123.739 120.500 0.257 0.000 2.248 330 R HA 0.332 4.672 4.340 -0.001 0.000 0.328 330 R C -0.586 175.859 176.300 0.240 0.000 1.067 330 R CA -0.581 55.648 56.100 0.215 0.000 0.924 330 R CB 1.192 31.556 30.300 0.107 0.000 1.013 330 R HN 0.275 nan 8.270 nan 0.000 0.454 331 V N 3.204 123.259 119.914 0.235 0.000 2.419 331 V HA 0.376 4.496 4.120 -0.001 0.000 0.287 331 V C -0.974 175.229 176.094 0.183 0.000 1.017 331 V CA -0.356 62.054 62.300 0.183 0.000 0.844 331 V CB 1.361 33.271 31.823 0.144 0.000 1.011 331 V HN 0.940 nan 8.190 nan 0.000 0.429 332 E N 4.170 124.465 120.200 0.160 0.000 2.433 332 E HA 0.539 4.889 4.350 -0.001 0.000 0.278 332 E C -0.369 176.283 176.600 0.087 0.000 0.976 332 E CA -0.944 55.553 56.400 0.162 0.000 0.793 332 E CB 1.334 31.192 29.700 0.263 0.000 1.311 332 E HN 0.465 nan 8.360 nan 0.000 0.460 333 N N 0.220 118.941 118.700 0.034 0.000 2.753 333 N HA -0.151 4.589 4.740 -0.001 0.000 0.251 333 N C -0.694 174.820 175.510 0.008 0.000 1.097 333 N CA 1.006 54.058 53.050 0.003 0.000 0.786 333 N CB -0.783 37.719 38.487 0.026 0.000 1.137 333 N HN 0.553 nan 8.380 nan 0.000 0.566 334 Q N 0.946 120.755 119.800 0.014 0.000 2.364 334 Q HA 0.288 4.628 4.340 -0.001 0.000 0.267 334 Q C 0.105 176.105 176.000 -0.001 0.000 0.999 334 Q CA 0.775 56.586 55.803 0.013 0.000 0.886 334 Q CB 0.982 29.732 28.738 0.020 0.000 1.243 334 Q HN 0.258 nan 8.270 nan 0.000 0.415 335 E N 1.745 121.945 120.200 -0.000 0.000 2.274 335 E HA 0.189 4.539 4.350 -0.001 0.000 0.269 335 E C -0.802 175.796 176.600 -0.004 0.000 0.891 335 E CA -0.352 56.045 56.400 -0.005 0.000 0.784 335 E CB 0.752 30.448 29.700 -0.007 0.000 1.225 335 E HN 0.512 nan 8.360 nan 0.000 0.412 336 N N 0.785 119.482 118.700 -0.006 0.000 2.714 336 N HA -0.165 4.575 4.740 -0.001 0.000 0.250 336 N C -0.412 175.095 175.510 -0.005 0.000 1.117 336 N CA 1.054 54.100 53.050 -0.006 0.000 0.719 336 N CB -1.292 37.192 38.487 -0.006 0.000 1.081 336 N HN 0.158 nan 8.380 nan 0.000 0.557 337 V N -0.084 119.828 119.914 -0.003 0.000 3.109 337 V HA 0.633 4.753 4.120 -0.001 0.000 0.317 337 V C 1.349 177.439 176.094 -0.007 0.000 1.074 337 V CA 0.254 62.553 62.300 -0.002 0.000 1.033 337 V CB 1.893 33.717 31.823 0.002 0.000 1.111 337 V HN 0.386 nan 8.190 nan 0.000 0.458 338 S N -0.981 114.714 115.700 -0.009 0.000 2.822 338 S HA 0.073 4.542 4.470 -0.001 0.000 0.251 338 S C 0.335 174.925 174.600 -0.017 0.000 0.946 338 S CA 0.148 58.339 58.200 -0.014 0.000 1.377 338 S CB -0.850 62.340 63.200 -0.017 0.000 1.230 338 S HN 0.932 nan 8.310 nan 0.000 0.671 339 N N 0.559 119.251 118.700 -0.013 0.000 2.177 339 N HA 0.325 5.065 4.740 -0.001 0.000 0.218 339 N C -0.508 174.991 175.510 -0.018 0.000 1.182 339 N CA -0.684 52.356 53.050 -0.016 0.000 0.882 339 N CB 0.126 38.606 38.487 -0.012 0.000 1.052 339 N HN 0.105 nan 8.380 nan 0.000 0.519 340 L N 1.991 123.204 121.223 -0.016 0.000 2.578 340 L HA 0.070 4.410 4.340 -0.001 0.000 0.279 340 L C -0.176 176.669 176.870 -0.041 0.000 1.227 340 L CA 0.501 55.328 54.840 -0.021 0.000 0.900 340 L CB 0.565 42.616 42.059 -0.013 0.000 1.144 340 L HN 0.068 nan 8.230 nan 0.000 0.496 341 V N 5.589 125.468 119.914 -0.058 0.000 2.777 341 V HA 0.393 4.512 4.120 -0.001 0.000 0.306 341 V C -0.211 175.793 176.094 -0.151 0.000 1.112 341 V CA -0.538 61.709 62.300 -0.089 0.000 0.917 341 V CB 2.263 34.049 31.823 -0.062 0.000 1.018 341 V HN 0.467 nan 8.190 nan 0.000 0.426 342 I N 3.852 124.277 120.570 -0.242 0.000 2.361 342 I HA 0.326 4.496 4.170 -0.001 0.000 0.282 342 I C 1.205 177.144 176.117 -0.296 0.000 1.075 342 I CA -0.304 60.731 61.300 -0.442 0.000 1.205 342 I CB 1.253 38.771 38.000 -0.804 0.000 1.406 342 I HN 0.677 nan 8.210 nan 0.000 0.481 343 E N 3.707 123.807 120.200 -0.167 0.000 2.007 343 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 343 E C 0.638 177.211 176.600 -0.045 0.000 0.999 343 E CA 1.084 57.438 56.400 -0.077 0.000 0.811 343 E CB -0.047 29.637 29.700 -0.026 0.000 0.762 343 E HN 0.718 nan 8.360 nan 0.000 0.450 344 D N 0.157 120.564 120.400 0.012 0.000 2.352 344 D HA -0.005 4.635 4.640 -0.001 0.000 0.238 344 D C -0.218 176.139 176.300 0.095 0.000 1.286 344 D CA 0.625 54.684 54.000 0.098 0.000 0.923 344 D CB 1.119 42.049 40.800 0.216 0.000 1.146 344 D HN -0.076 nan 8.370 nan 0.000 0.471 345 T N -0.430 114.223 114.554 0.166 0.000 3.247 345 T HA 0.224 4.573 4.350 -0.001 0.000 0.395 345 T C -1.730 173.067 174.700 0.161 0.000 1.772 345 T CA -0.665 61.546 62.100 0.185 0.000 1.117 345 T CB 1.159 70.063 68.868 0.061 0.000 1.626 345 T HN 0.535 nan 8.240 nan 0.000 0.481 346 E N 1.325 121.636 120.200 0.185 0.000 2.256 346 E HA 0.512 4.862 4.350 -0.001 0.000 0.267 346 E C 0.573 177.236 176.600 0.105 0.000 0.892 346 E CA -0.788 55.685 56.400 0.122 0.000 0.775 346 E CB 1.713 31.477 29.700 0.106 0.000 1.207 346 E HN 0.401 nan 8.360 nan 0.000 0.420 347 L N 3.719 124.987 121.223 0.075 0.000 2.189 347 L HA -0.173 4.167 4.340 -0.001 0.000 0.214 347 L C 1.775 178.681 176.870 0.060 0.000 1.097 347 L CA 1.877 56.754 54.840 0.063 0.000 0.764 347 L CB -0.133 41.955 42.059 0.048 0.000 0.900 347 L HN 0.478 nan 8.230 nan 0.000 0.436 348 K N -0.709 119.726 120.400 0.059 0.000 2.374 348 K HA 0.069 4.389 4.320 -0.001 0.000 0.196 348 K C 0.428 177.064 176.600 0.060 0.000 1.023 348 K CA -0.013 56.303 56.287 0.049 0.000 1.103 348 K CB -0.064 32.456 32.500 0.033 0.000 0.848 348 K HN 0.446 nan 8.250 nan 0.000 0.528 349 Q N 1.007 120.863 119.800 0.094 0.000 2.407 349 Q HA 0.326 4.665 4.340 -0.001 0.000 0.214 349 Q C 0.030 176.112 176.000 0.136 0.000 1.043 349 Q CA -0.438 55.443 55.803 0.131 0.000 0.983 349 Q CB 1.490 30.381 28.738 0.254 0.000 1.211 349 Q HN 0.200 nan 8.270 nan 0.000 0.564 350 V N -3.584 116.432 119.914 0.170 0.000 3.188 350 V HA 0.947 5.067 4.120 -0.001 0.000 0.305 350 V C -1.693 174.533 176.094 0.221 0.000 1.232 350 V CA -0.953 61.432 62.300 0.141 0.000 1.043 350 V CB 1.797 33.681 31.823 0.102 0.000 1.068 350 V HN 0.820 nan 8.190 nan 0.000 0.439 351 A N 1.874 124.787 122.820 0.156 0.000 2.386 351 A HA 0.859 5.179 4.320 -0.001 0.000 0.311 351 A C -1.656 176.020 177.584 0.155 0.000 1.068 351 A CA -0.607 51.545 52.037 0.192 0.000 0.743 351 A CB 1.601 20.649 19.000 0.079 0.000 1.258 351 A HN 1.541 nan 8.150 nan 0.000 0.429 352 Y N 2.574 122.932 120.300 0.098 0.000 2.526 352 Y HA 0.521 5.071 4.550 -0.000 0.000 0.328 352 Y C -0.851 175.113 175.900 0.107 0.000 0.995 352 Y CA -0.425 57.718 58.100 0.073 0.000 1.304 352 Y CB 0.948 39.435 38.460 0.044 0.000 1.096 352 Y HN 0.555 nan 8.280 nan 0.000 0.499 353 I N 6.805 127.396 120.570 0.035 0.000 2.308 353 I HA 0.098 4.267 4.170 -0.001 0.000 0.293 353 I C -0.826 175.398 176.117 0.179 0.000 1.078 353 I CA -0.186 61.176 61.300 0.104 0.000 1.292 353 I CB -0.037 37.974 38.000 0.018 0.000 1.423 353 I HN 0.467 nan 8.210 nan 0.000 0.493 354 Y N 5.841 126.235 120.300 0.155 0.000 2.409 354 Y HA 0.352 4.902 4.550 -0.001 0.000 0.339 354 Y C 0.609 176.569 175.900 0.100 0.000 1.033 354 Y CA -2.010 56.194 58.100 0.174 0.000 1.094 354 Y CB 1.087 39.725 38.460 0.297 0.000 1.210 354 Y HN 0.452 nan 8.280 nan 0.000 0.456 355 K N 2.717 122.771 120.400 -0.577 0.000 3.540 355 K HA -0.209 4.110 4.320 -0.001 0.000 0.274 355 K C -1.308 175.183 176.600 -0.181 0.000 0.890 355 K CA 0.711 56.711 56.287 -0.479 0.000 0.701 355 K CB -1.451 30.650 32.500 -0.666 0.000 1.523 355 K HN 0.520 nan 8.250 nan 0.000 0.450 356 C N 0.696 119.940 119.300 -0.094 0.000 2.351 356 C HA 0.669 5.128 4.460 -0.001 0.000 0.326 356 C C 0.187 175.155 174.990 -0.038 0.000 1.272 356 C CA -0.952 58.042 59.018 -0.040 0.000 1.650 356 C CB 0.952 28.690 27.740 -0.004 0.000 2.257 356 C HN 0.400 nan 8.230 nan 0.000 0.505 357 V N 4.089 123.985 119.914 -0.031 0.000 2.735 357 V HA 0.664 4.784 4.120 -0.001 0.000 0.310 357 V C 0.083 176.167 176.094 -0.016 0.000 1.061 357 V CA -0.340 61.945 62.300 -0.024 0.000 0.913 357 V CB 1.620 33.426 31.823 -0.028 0.000 1.005 357 V HN 0.950 nan 8.190 nan 0.000 0.428 358 N N 2.660 121.352 118.700 -0.013 0.000 2.716 358 N HA -0.165 4.575 4.740 -0.001 0.000 0.250 358 N C -0.063 175.440 175.510 -0.011 0.000 1.033 358 N CA 1.537 54.580 53.050 -0.012 0.000 0.727 358 N CB -1.039 37.440 38.487 -0.012 0.000 0.950 358 N HN 1.062 nan 8.380 nan 0.000 0.541 359 T N -0.283 114.265 114.554 -0.010 0.000 2.940 359 T HA 0.609 4.958 4.350 -0.001 0.000 0.288 359 T C -0.058 174.637 174.700 -0.010 0.000 1.033 359 T CA -0.293 61.802 62.100 -0.008 0.000 1.033 359 T CB 1.921 70.787 68.868 -0.003 0.000 1.079 359 T HN 0.049 nan 8.240 nan 0.000 0.496 360 T N 2.845 117.392 114.554 -0.011 0.000 2.937 360 T HA 0.573 4.922 4.350 -0.001 0.000 0.297 360 T C -1.436 173.255 174.700 -0.015 0.000 0.991 360 T CA -0.545 61.545 62.100 -0.016 0.000 0.990 360 T CB 0.672 69.525 68.868 -0.024 0.000 0.991 360 T HN 0.329 nan 8.240 nan 0.000 0.440 361 L N 3.878 125.094 121.223 -0.012 0.000 2.370 361 L HA 0.703 5.043 4.340 -0.001 0.000 0.266 361 L C -1.193 175.667 176.870 -0.015 0.000 1.002 361 L CA -0.704 54.126 54.840 -0.017 0.000 0.818 361 L CB 2.171 44.222 42.059 -0.013 0.000 1.325 361 L HN 0.731 nan 8.230 nan 0.000 0.418 362 Q N 4.061 123.841 119.800 -0.033 0.000 2.323 362 Q HA 0.578 4.918 4.340 -0.001 0.000 0.271 362 Q C -1.925 174.041 176.000 -0.057 0.000 1.048 362 Q CA -0.593 55.195 55.803 -0.025 0.000 0.792 362 Q CB 2.390 31.107 28.738 -0.034 0.000 1.280 362 Q HN 0.698 nan 8.270 nan 0.000 0.441 363 I N 3.826 124.383 120.570 -0.023 0.000 2.382 363 I HA 0.380 4.549 4.170 -0.001 0.000 0.286 363 I C -0.580 175.521 176.117 -0.026 0.000 1.002 363 I CA -0.792 60.463 61.300 -0.076 0.000 1.135 363 I CB 1.640 39.599 38.000 -0.068 0.000 1.288 363 I HN 0.459 nan 8.210 nan 0.000 0.448 364 K N 5.093 125.452 120.400 -0.069 0.000 2.201 364 K HA 0.729 5.049 4.320 -0.001 0.000 0.278 364 K C 0.239 176.829 176.600 -0.016 0.000 1.027 364 K CA -0.379 55.889 56.287 -0.032 0.000 0.909 364 K CB 1.663 34.139 32.500 -0.040 0.000 1.062 364 K HN 0.893 nan 8.250 nan 0.000 0.465 365 G N 1.772 110.583 108.800 0.017 0.000 2.541 365 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.686 365 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.686 365 G C -1.403 173.533 174.900 0.060 0.000 1.286 365 G CA -0.945 44.175 45.100 0.033 0.000 0.894 365 G HN 0.515 nan 8.290 nan 0.000 0.575 366 K N 0.434 120.872 120.400 0.063 0.000 2.253 366 K HA 0.651 4.971 4.320 -0.001 0.000 0.277 366 K C 0.704 177.348 176.600 0.073 0.000 1.053 366 K CA -0.660 55.673 56.287 0.078 0.000 0.892 366 K CB 0.192 32.732 32.500 0.067 0.000 1.102 366 K HN 0.709 nan 8.250 nan 0.000 0.469 367 I N 0.062 120.675 120.570 0.073 0.000 3.264 367 I HA 0.395 4.564 4.170 -0.001 0.000 0.309 367 I C 0.804 176.950 176.117 0.049 0.000 1.099 367 I CA -1.099 60.242 61.300 0.068 0.000 0.989 367 I CB 1.346 39.391 38.000 0.074 0.000 1.250 367 I HN 0.462 nan 8.210 nan 0.000 0.478 368 N N 0.636 119.364 118.700 0.047 0.000 2.109 368 N HA -0.041 4.699 4.740 -0.001 0.000 0.188 368 N C -0.001 175.512 175.510 0.005 0.000 1.034 368 N CA 1.490 54.559 53.050 0.031 0.000 0.846 368 N CB 0.248 38.756 38.487 0.035 0.000 1.010 368 N HN 0.879 nan 8.380 nan 0.000 0.425 369 S N -1.622 114.072 115.700 -0.010 0.000 2.587 369 S HA 0.519 4.989 4.470 -0.001 0.000 0.269 369 S C -1.111 173.437 174.600 -0.086 0.000 1.154 369 S CA -1.074 57.091 58.200 -0.058 0.000 0.824 369 S CB 1.190 64.372 63.200 -0.030 0.000 1.118 369 S HN 0.068 nan 8.310 nan 0.000 0.462 370 I N 0.768 121.238 120.570 -0.168 0.000 2.785 370 I HA 0.656 4.825 4.170 -0.001 0.000 0.302 370 I C -0.854 175.149 176.117 -0.189 0.000 1.069 370 I CA -0.675 60.510 61.300 -0.192 0.000 1.045 370 I CB 2.730 40.525 38.000 -0.342 0.000 1.236 370 I HN 0.733 nan 8.210 nan 0.000 0.429 371 T N 3.707 118.122 114.554 -0.231 0.000 3.031 371 T HA 0.318 4.668 4.350 -0.001 0.000 0.305 371 T C -0.686 173.770 174.700 -0.406 0.000 0.985 371 T CA -0.373 61.523 62.100 -0.342 0.000 1.008 371 T CB 1.744 70.306 68.868 -0.511 0.000 1.005 371 T HN 0.171 nan 8.240 nan 0.000 0.444 372 V N 3.963 123.731 119.914 -0.243 0.000 2.304 372 V HA 0.409 4.529 4.120 -0.001 0.000 0.269 372 V C -0.335 175.688 176.094 -0.119 0.000 1.036 372 V CA -0.540 61.668 62.300 -0.154 0.000 0.840 372 V CB 0.974 32.754 31.823 -0.071 0.000 1.036 372 V HN 0.800 nan 8.190 nan 0.000 0.466 373 D N 4.322 124.669 120.400 -0.088 0.000 2.408 373 D HA 0.293 4.933 4.640 -0.001 0.000 0.243 373 D C 0.230 176.646 176.300 0.193 0.000 1.075 373 D CA -0.564 53.484 54.000 0.079 0.000 0.832 373 D CB 0.788 41.676 40.800 0.148 0.000 1.162 373 D HN 0.504 nan 8.370 nan 0.000 0.515 374 N N 1.850 120.614 118.700 0.107 0.000 2.746 374 N HA -0.171 4.569 4.740 -0.001 0.000 0.250 374 N C -1.304 174.170 175.510 -0.059 0.000 1.055 374 N CA 0.692 53.756 53.050 0.023 0.000 0.699 374 N CB -0.942 37.544 38.487 -0.002 0.000 0.919 374 N HN 0.361 nan 8.380 nan 0.000 0.548 375 C N 0.203 119.489 119.300 -0.024 0.000 2.529 375 C HA 0.692 5.151 4.460 -0.001 0.000 0.329 375 C C 0.448 175.427 174.990 -0.018 0.000 1.194 375 C CA -0.834 58.164 59.018 -0.033 0.000 1.779 375 C CB 1.910 29.640 27.740 -0.016 0.000 2.322 375 C HN 0.394 nan 8.230 nan 0.000 0.500 376 K N 0.982 121.370 120.400 -0.020 0.000 2.427 376 K HA 0.408 4.728 4.320 -0.001 0.000 0.252 376 K C -0.598 175.998 176.600 -0.007 0.000 0.931 376 K CA -0.479 55.802 56.287 -0.010 0.000 0.793 376 K CB 0.674 33.165 32.500 -0.015 0.000 1.211 376 K HN 0.508 nan 8.250 nan 0.000 0.426 377 K N 1.474 121.874 120.400 0.001 0.000 3.156 377 K HA -0.198 4.121 4.320 -0.001 0.000 0.266 377 K C -1.012 175.586 176.600 -0.004 0.000 0.966 377 K CA 0.362 56.647 56.287 -0.003 0.000 0.719 377 K CB -1.276 31.219 32.500 -0.008 0.000 1.333 377 K HN 0.530 nan 8.250 nan 0.000 0.468 378 L N -0.318 120.906 121.223 0.003 0.000 2.307 378 L HA 0.612 4.952 4.340 -0.001 0.000 0.282 378 L C 0.478 177.353 176.870 0.009 0.000 1.051 378 L CA 0.112 54.954 54.840 0.003 0.000 0.804 378 L CB 1.400 43.462 42.059 0.005 0.000 1.197 378 L HN 0.217 nan 8.230 nan 0.000 0.431 379 G N 5.433 114.233 108.800 0.001 0.000 2.502 379 G HA2 0.543 4.503 3.960 -0.001 0.000 0.311 379 G HA3 0.543 4.503 3.960 -0.001 0.000 0.311 379 G C -1.779 173.127 174.900 0.008 0.000 1.270 379 G CA -0.375 44.724 45.100 -0.001 0.000 0.948 379 G HN 0.572 nan 8.290 nan 0.000 0.487 380 L N 3.432 124.677 121.223 0.036 0.000 2.362 380 L HA 0.874 5.213 4.340 -0.001 0.000 0.271 380 L C -0.849 176.080 176.870 0.099 0.000 1.002 380 L CA -1.073 53.809 54.840 0.069 0.000 0.818 380 L CB 2.411 44.526 42.059 0.094 0.000 1.298 380 L HN 0.559 nan 8.230 nan 0.000 0.420 381 V N 5.632 125.609 119.914 0.105 0.000 2.711 381 V HA 0.722 4.842 4.120 -0.001 0.000 0.304 381 V C -1.418 174.758 176.094 0.137 0.000 1.097 381 V CA -0.319 62.014 62.300 0.054 0.000 0.906 381 V CB 1.461 33.253 31.823 -0.051 0.000 1.015 381 V HN 0.826 nan 8.190 nan 0.000 0.427 382 F N 3.149 123.083 119.950 -0.027 0.000 2.664 382 F HA 0.833 5.359 4.527 -0.000 0.000 0.329 382 F C 0.181 175.972 175.800 -0.014 0.000 1.090 382 F CA -0.818 57.164 58.000 -0.029 0.000 0.978 382 F CB 1.155 40.140 39.000 -0.025 0.000 1.378 382 F HN 0.359 nan 8.300 nan 0.000 0.495 383 D N -0.040 120.425 120.400 0.108 0.000 2.394 383 D HA 0.158 4.797 4.640 -0.001 0.000 0.237 383 D C -0.755 175.577 176.300 0.053 0.000 1.028 383 D CA 1.248 55.250 54.000 0.003 0.000 0.937 383 D CB -0.003 40.819 40.800 0.036 0.000 1.072 383 D HN 0.622 nan 8.370 nan 0.000 0.457 384 D N -1.044 119.480 120.400 0.206 0.000 2.645 384 D HA 0.561 5.200 4.640 -0.001 0.000 0.228 384 D C -1.267 175.198 176.300 0.275 0.000 1.148 384 D CA -0.509 53.619 54.000 0.214 0.000 0.860 384 D CB 3.246 44.112 40.800 0.111 0.000 1.548 384 D HN -0.275 nan 8.370 nan 0.000 0.460 385 V N 1.897 121.956 119.914 0.241 0.000 2.623 385 V HA 0.130 4.250 4.120 -0.001 0.000 0.304 385 V C 0.680 176.827 176.094 0.089 0.000 1.054 385 V CA -0.615 61.758 62.300 0.123 0.000 0.882 385 V CB 2.012 33.861 31.823 0.044 0.000 1.002 385 V HN 0.524 nan 8.190 nan 0.000 0.424 386 V N 3.563 123.510 119.914 0.056 0.000 2.548 386 V HA 0.037 4.156 4.120 -0.001 0.000 0.249 386 V C 1.600 177.716 176.094 0.037 0.000 1.055 386 V CA 2.477 64.805 62.300 0.046 0.000 1.065 386 V CB -0.278 31.568 31.823 0.039 0.000 0.681 386 V HN 0.986 nan 8.190 nan 0.000 0.462 387 G N -1.478 107.337 108.800 0.025 0.000 2.560 387 G HA2 0.417 4.377 3.960 -0.001 0.000 0.212 387 G HA3 0.417 4.377 3.960 -0.001 0.000 0.212 387 G C -0.247 174.660 174.900 0.012 0.000 2.038 387 G CA -0.069 45.042 45.100 0.018 0.000 0.728 387 G HN 0.224 nan 8.290 nan 0.000 0.784 388 I N 0.175 120.740 120.570 -0.009 0.000 2.740 388 I HA 0.657 4.826 4.170 -0.001 0.000 0.303 388 I C -1.329 174.746 176.117 -0.069 0.000 1.044 388 I CA -1.044 60.243 61.300 -0.020 0.000 1.064 388 I CB 2.572 40.565 38.000 -0.012 0.000 1.249 388 I HN 0.087 nan 8.210 nan 0.000 0.433 389 V N 5.763 125.632 119.914 -0.074 0.000 2.407 389 V HA 0.400 4.520 4.120 -0.001 0.000 0.291 389 V C -0.774 175.273 176.094 -0.079 0.000 1.018 389 V CA -0.543 61.672 62.300 -0.142 0.000 0.842 389 V CB 1.556 33.268 31.823 -0.185 0.000 0.996 389 V HN 0.673 nan 8.190 nan 0.000 0.426 390 E N 4.955 125.099 120.200 -0.094 0.000 2.158 390 E HA 0.569 4.919 4.350 -0.001 0.000 0.271 390 E C -1.293 175.264 176.600 -0.073 0.000 0.911 390 E CA -0.718 55.642 56.400 -0.066 0.000 0.767 390 E CB 2.545 32.207 29.700 -0.064 0.000 1.120 390 E HN 0.489 nan 8.360 nan 0.000 0.405 391 I N 4.192 124.740 120.570 -0.036 0.000 2.460 391 I HA 0.312 4.482 4.170 -0.001 0.000 0.277 391 I C -0.458 175.653 176.117 -0.010 0.000 1.057 391 I CA -0.084 61.201 61.300 -0.024 0.000 1.179 391 I CB 0.710 38.711 38.000 0.002 0.000 1.329 391 I HN 0.456 nan 8.210 nan 0.000 0.478 392 I N 5.060 125.622 120.570 -0.014 0.000 2.562 392 I HA 0.410 4.579 4.170 -0.001 0.000 0.301 392 I C 0.039 176.175 176.117 0.030 0.000 1.003 392 I CA -0.470 60.836 61.300 0.011 0.000 1.127 392 I CB 1.026 39.035 38.000 0.015 0.000 1.304 392 I HN 0.681 nan 8.210 nan 0.000 0.446 393 N N 2.986 121.708 118.700 0.037 0.000 2.707 393 N HA -0.202 4.538 4.740 -0.001 0.000 0.253 393 N C -1.013 174.519 175.510 0.035 0.000 0.998 393 N CA 0.803 53.880 53.050 0.044 0.000 0.751 393 N CB -0.854 37.674 38.487 0.068 0.000 0.920 393 N HN 0.477 nan 8.380 nan 0.000 0.539 394 S N -0.425 115.290 115.700 0.026 0.000 2.751 394 S HA 0.718 5.188 4.470 -0.001 0.000 0.310 394 S C -0.098 174.514 174.600 0.021 0.000 1.128 394 S CA -0.846 57.365 58.200 0.019 0.000 0.931 394 S CB 2.181 65.391 63.200 0.016 0.000 1.177 394 S HN 0.193 nan 8.310 nan 0.000 0.530 395 K N 1.355 121.767 120.400 0.019 0.000 2.535 395 K HA 0.401 4.721 4.320 -0.001 0.000 0.250 395 K C -1.896 174.722 176.600 0.030 0.000 0.948 395 K CA -0.396 55.906 56.287 0.024 0.000 0.796 395 K CB 1.156 33.665 32.500 0.016 0.000 1.216 395 K HN 0.529 nan 8.250 nan 0.000 0.432 396 D N 1.048 121.477 120.400 0.049 0.000 2.927 396 D HA -0.148 4.492 4.640 -0.001 0.000 0.236 396 D C -0.925 175.411 176.300 0.060 0.000 1.163 396 D CA 0.736 54.775 54.000 0.065 0.000 0.801 396 D CB -0.885 39.937 40.800 0.037 0.000 0.975 396 D HN 0.072 nan 8.370 nan 0.000 0.413 397 V N 1.025 120.989 119.914 0.083 0.000 2.483 397 V HA 0.380 4.500 4.120 -0.001 0.000 0.295 397 V C 0.620 176.785 176.094 0.119 0.000 1.035 397 V CA -0.546 61.798 62.300 0.074 0.000 0.896 397 V CB 2.367 34.224 31.823 0.056 0.000 0.986 397 V HN 0.154 nan 8.190 nan 0.000 0.447 398 K N 3.864 124.325 120.400 0.101 0.000 2.413 398 K HA 0.721 5.041 4.320 -0.001 0.000 0.257 398 K C -1.732 174.954 176.600 0.143 0.000 0.946 398 K CA -0.401 55.976 56.287 0.149 0.000 0.823 398 K CB 1.883 34.437 32.500 0.090 0.000 1.109 398 K HN 0.498 nan 8.250 nan 0.000 0.427 399 V N 3.589 123.624 119.914 0.201 0.000 2.604 399 V HA 0.415 4.535 4.120 -0.001 0.000 0.305 399 V C -0.799 175.420 176.094 0.209 0.000 1.043 399 V CA -0.889 61.538 62.300 0.212 0.000 0.888 399 V CB 1.504 33.469 31.823 0.237 0.000 0.995 399 V HN 0.863 nan 8.190 nan 0.000 0.429 400 Q N 3.002 122.863 119.800 0.103 0.000 2.305 400 Q HA 0.722 5.062 4.340 -0.001 0.000 0.271 400 Q C -1.831 173.935 176.000 -0.391 0.000 1.046 400 Q CA -0.622 55.144 55.803 -0.062 0.000 0.798 400 Q CB 2.473 31.109 28.738 -0.169 0.000 1.286 400 Q HN 0.634 nan 8.270 nan 0.000 0.435 401 V N 3.785 123.448 119.914 -0.419 0.000 2.394 401 V HA 0.310 4.429 4.120 -0.001 0.000 0.282 401 V C 0.541 176.441 176.094 -0.323 0.000 1.031 401 V CA -0.771 61.104 62.300 -0.710 0.000 0.881 401 V CB 1.241 32.806 31.823 -0.430 0.000 0.982 401 V HN 0.984 nan 8.190 nan 0.000 0.451 402 M N 2.589 122.002 119.600 -0.312 0.000 2.429 402 M HA 0.226 4.706 4.480 -0.001 0.000 0.265 402 M C 1.543 177.788 176.300 -0.091 0.000 1.120 402 M CA 1.481 56.701 55.300 -0.135 0.000 1.173 402 M CB -0.722 31.813 32.600 -0.108 0.000 1.343 402 M HN 0.847 nan 8.290 nan 0.000 0.464 403 G N -0.188 108.546 108.800 -0.111 0.000 3.223 403 G HA2 0.191 4.151 3.960 -0.001 0.000 0.198 403 G HA3 0.191 4.151 3.960 -0.001 0.000 0.198 403 G C -0.239 174.645 174.900 -0.026 0.000 1.980 403 G CA -0.214 44.859 45.100 -0.044 0.000 0.828 403 G HN 0.238 nan 8.290 nan 0.000 0.680 404 K N -0.923 119.487 120.400 0.016 0.000 2.316 404 K HA 0.610 4.930 4.320 -0.001 0.000 0.251 404 K C -2.038 174.634 176.600 0.119 0.000 0.934 404 K CA -0.620 55.698 56.287 0.051 0.000 0.802 404 K CB 2.525 35.053 32.500 0.048 0.000 1.171 404 K HN 0.261 nan 8.250 nan 0.000 0.426 405 V N 6.079 126.070 119.914 0.129 0.000 2.655 405 V HA 0.315 4.435 4.120 -0.001 0.000 0.301 405 V C -2.342 173.820 176.094 0.114 0.000 1.082 405 V CA -1.875 60.535 62.300 0.183 0.000 0.899 405 V CB 1.988 34.011 31.823 0.335 0.000 1.014 405 V HN 0.742 nan 8.190 nan 0.000 0.429 406 P HA 0.017 nan 4.420 nan 0.000 0.213 406 P C 0.377 177.708 177.300 0.053 0.000 1.170 406 P CA 1.503 64.637 63.100 0.057 0.000 0.893 406 P CB 0.103 31.829 31.700 0.044 0.000 0.784 407 T N -2.283 112.303 114.554 0.053 0.000 2.912 407 T HA 0.600 4.950 4.350 -0.001 0.000 0.299 407 T C -1.223 173.506 174.700 0.048 0.000 1.052 407 T CA -0.846 61.280 62.100 0.044 0.000 0.996 407 T CB 0.818 69.702 68.868 0.026 0.000 1.070 407 T HN -0.204 nan 8.240 nan 0.000 0.465 408 I N 3.586 124.186 120.570 0.050 0.000 2.411 408 I HA 0.380 4.550 4.170 -0.001 0.000 0.284 408 I C 0.065 176.200 176.117 0.029 0.000 1.012 408 I CA -0.799 60.531 61.300 0.049 0.000 1.119 408 I CB 1.843 39.892 38.000 0.083 0.000 1.261 408 I HN 0.750 nan 8.210 nan 0.000 0.448 409 S N 7.992 123.700 115.700 0.013 0.000 2.429 409 S HA 0.635 5.104 4.470 -0.001 0.000 0.302 409 S C -0.628 173.977 174.600 0.008 0.000 1.115 409 S CA -0.485 57.720 58.200 0.009 0.000 1.095 409 S CB 0.521 63.722 63.200 0.002 0.000 0.987 409 S HN 0.456 nan 8.310 nan 0.000 0.474 410 I N 4.832 125.410 120.570 0.014 0.000 2.330 410 I HA 0.411 4.581 4.170 -0.001 0.000 0.289 410 I C -0.153 175.974 176.117 0.017 0.000 1.001 410 I CA -0.597 60.712 61.300 0.015 0.000 1.193 410 I CB 1.405 39.416 38.000 0.019 0.000 1.345 410 I HN 0.562 nan 8.210 nan 0.000 0.461 411 N N 5.512 124.221 118.700 0.015 0.000 2.295 411 N HA 0.315 5.054 4.740 -0.001 0.000 0.293 411 N C -0.670 174.854 175.510 0.023 0.000 1.040 411 N CA -0.752 52.309 53.050 0.018 0.000 0.840 411 N CB 1.422 39.917 38.487 0.014 0.000 1.468 411 N HN 0.388 nan 8.380 nan 0.000 0.478 412 K N 0.340 120.756 120.400 0.026 0.000 3.078 412 K HA -0.166 4.154 4.320 -0.001 0.000 0.261 412 K C -0.813 175.804 176.600 0.028 0.000 0.947 412 K CA 0.913 57.217 56.287 0.028 0.000 0.702 412 K CB -1.599 30.919 32.500 0.030 0.000 1.318 412 K HN 0.549 nan 8.250 nan 0.000 0.473 413 T N 0.611 115.181 114.554 0.026 0.000 2.841 413 T HA 0.262 4.611 4.350 -0.001 0.000 0.283 413 T C -0.697 174.017 174.700 0.024 0.000 1.000 413 T CA -0.838 61.277 62.100 0.025 0.000 0.977 413 T CB 1.556 70.438 68.868 0.023 0.000 0.979 413 T HN 0.029 nan 8.240 nan 0.000 0.446 414 D N 1.910 122.325 120.400 0.024 0.000 2.425 414 D HA 0.499 5.139 4.640 -0.001 0.000 0.240 414 D C 0.357 176.675 176.300 0.030 0.000 1.080 414 D CA 0.112 54.125 54.000 0.022 0.000 0.836 414 D CB 1.594 42.406 40.800 0.021 0.000 1.125 414 D HN 0.981 nan 8.370 nan 0.000 0.525 415 G N 1.710 110.525 108.800 0.024 0.000 3.110 415 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.506 415 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.506 415 G C -0.453 174.497 174.900 0.084 0.000 1.077 415 G CA -0.526 44.607 45.100 0.055 0.000 0.960 415 G HN 0.643 nan 8.290 nan 0.000 0.434 416 C N 5.269 124.585 119.300 0.027 0.000 2.752 416 C HA 0.720 5.180 4.460 -0.001 0.000 0.360 416 C C -0.239 174.709 174.990 -0.070 0.000 1.081 416 C CA -0.858 58.198 59.018 0.064 0.000 1.272 416 C CB 0.859 28.612 27.740 0.023 0.000 1.754 416 C HN 0.819 nan 8.230 nan 0.000 0.483 417 H N 4.054 123.114 119.070 -0.018 0.000 2.587 417 H HA 0.552 5.107 4.556 -0.001 0.000 0.325 417 H C -0.016 175.258 175.328 -0.091 0.000 1.012 417 H CA -0.181 55.804 56.048 -0.106 0.000 1.213 417 H CB 1.765 31.448 29.762 -0.132 0.000 1.431 417 H HN 0.827 nan 8.280 nan 0.000 0.492 418 A N 4.700 127.480 122.820 -0.066 0.000 2.280 418 A HA 0.327 4.646 4.320 -0.001 0.000 0.320 418 A C -1.025 176.501 177.584 -0.097 0.000 1.366 418 A CA -0.536 51.500 52.037 -0.002 0.000 0.938 418 A CB -0.235 18.780 19.000 0.024 0.000 1.157 418 A HN 0.581 nan 8.150 nan 0.000 0.536 419 Y N 3.042 123.294 120.300 -0.080 0.000 2.383 419 Y HA 0.397 4.947 4.550 -0.001 0.000 0.344 419 Y C 0.562 176.435 175.900 -0.045 0.000 0.986 419 Y CA 0.114 58.089 58.100 -0.207 0.000 1.175 419 Y CB 0.689 38.858 38.460 -0.485 0.000 1.152 419 Y HN 0.543 nan 8.280 nan 0.000 0.511 420 L N 2.162 123.510 121.223 0.209 0.000 2.657 420 L HA 0.651 4.991 4.340 -0.001 0.000 0.240 420 L C 0.349 177.377 176.870 0.263 0.000 1.151 420 L CA -0.831 54.118 54.840 0.182 0.000 0.831 420 L CB 1.200 43.343 42.059 0.140 0.000 1.539 420 L HN 0.621 nan 8.230 nan 0.000 0.511 421 S N -1.843 113.944 115.700 0.145 0.000 2.651 421 S HA 0.373 4.843 4.470 -0.001 0.000 0.279 421 S C 0.175 174.810 174.600 0.058 0.000 1.148 421 S CA -0.843 57.423 58.200 0.111 0.000 0.837 421 S CB 1.819 65.049 63.200 0.051 0.000 1.138 421 S HN 0.363 nan 8.310 nan 0.000 0.478 422 K N 1.284 121.700 120.400 0.027 0.000 2.286 422 K HA 0.027 4.347 4.320 -0.001 0.000 0.203 422 K C 0.705 177.313 176.600 0.012 0.000 1.045 422 K CA 1.190 57.483 56.287 0.010 0.000 0.935 422 K CB -0.769 31.727 32.500 -0.006 0.000 0.737 422 K HN 0.607 nan 8.250 nan 0.000 0.460 423 N N -0.028 118.681 118.700 0.014 0.000 2.230 423 N HA -0.000 4.739 4.740 -0.001 0.000 0.202 423 N C 0.084 175.607 175.510 0.021 0.000 1.119 423 N CA 0.277 53.335 53.050 0.014 0.000 0.851 423 N CB 0.721 39.213 38.487 0.009 0.000 0.990 423 N HN 0.107 nan 8.380 nan 0.000 0.497 424 S N -0.632 115.084 115.700 0.028 0.000 3.021 424 S HA 0.200 4.669 4.470 -0.001 0.000 0.252 424 S C 0.878 175.501 174.600 0.039 0.000 0.996 424 S CA -0.366 57.856 58.200 0.037 0.000 1.084 424 S CB -0.137 63.088 63.200 0.042 0.000 1.021 424 S HN -0.104 nan 8.310 nan 0.000 0.566 425 L N 2.921 124.162 121.223 0.030 0.000 2.456 425 L HA 0.129 4.468 4.340 -0.001 0.000 0.224 425 L C 1.425 178.301 176.870 0.010 0.000 1.148 425 L CA 1.440 56.293 54.840 0.021 0.000 0.825 425 L CB -0.594 41.471 42.059 0.010 0.000 0.937 425 L HN 0.584 nan 8.230 nan 0.000 0.450 426 D N -3.146 117.263 120.400 0.015 0.000 2.340 426 D HA -0.027 4.612 4.640 -0.001 0.000 0.217 426 D C 0.905 177.216 176.300 0.019 0.000 1.081 426 D CA -0.294 53.713 54.000 0.012 0.000 0.842 426 D CB -1.037 39.770 40.800 0.012 0.000 0.934 426 D HN 0.138 nan 8.370 nan 0.000 0.511 427 C N 1.023 120.340 119.300 0.029 0.000 2.676 427 C HA 0.267 4.727 4.460 -0.001 0.000 0.416 427 C C 0.423 175.430 174.990 0.029 0.000 1.299 427 C CA -0.384 58.658 59.018 0.040 0.000 2.048 427 C CB -0.364 27.412 27.740 0.060 0.000 2.713 427 C HN 0.420 nan 8.230 nan 0.000 0.624 428 E N 4.406 124.624 120.200 0.030 0.000 2.151 428 E HA 0.445 4.795 4.350 -0.001 0.000 0.275 428 E C -0.839 175.777 176.600 0.026 0.000 0.936 428 E CA -0.564 55.849 56.400 0.022 0.000 0.777 428 E CB 0.722 30.432 29.700 0.017 0.000 1.108 428 E HN 0.650 nan 8.360 nan 0.000 0.401 429 I N 5.661 126.244 120.570 0.022 0.000 2.307 429 I HA 0.194 4.363 4.170 -0.001 0.000 0.287 429 I C -0.296 175.834 176.117 0.021 0.000 1.054 429 I CA -0.660 60.655 61.300 0.025 0.000 1.218 429 I CB 0.730 38.745 38.000 0.025 0.000 1.398 429 I HN 0.304 nan 8.210 nan 0.000 0.475 430 V N 6.332 126.256 119.914 0.018 0.000 2.432 430 V HA 0.387 4.507 4.120 -0.001 0.000 0.275 430 V C 0.584 176.686 176.094 0.015 0.000 1.043 430 V CA -0.148 62.158 62.300 0.011 0.000 0.925 430 V CB 1.290 33.115 31.823 0.004 0.000 0.985 430 V HN 0.899 nan 8.190 nan 0.000 0.466 431 S N 3.118 118.828 115.700 0.017 0.000 2.599 431 S HA 0.993 5.462 4.470 -0.001 0.000 0.294 431 S C -0.529 174.082 174.600 0.018 0.000 1.094 431 S CA -0.507 57.710 58.200 0.029 0.000 0.931 431 S CB 2.391 65.626 63.200 0.059 0.000 1.093 431 S HN 1.508 nan 8.310 nan 0.000 0.488 432 A N 0.912 123.749 122.820 0.029 0.000 2.573 432 A HA 0.690 5.010 4.320 -0.001 0.000 0.299 432 A C -0.178 177.428 177.584 0.037 0.000 1.060 432 A CA -0.920 51.130 52.037 0.021 0.000 0.736 432 A CB 0.381 19.380 19.000 -0.002 0.000 1.280 432 A HN 0.849 nan 8.150 nan 0.000 0.401 433 K N 0.003 120.433 120.400 0.048 0.000 2.960 433 K HA -0.168 4.152 4.320 -0.001 0.000 0.259 433 K C 0.120 176.748 176.600 0.048 0.000 1.025 433 K CA 1.542 57.858 56.287 0.049 0.000 0.756 433 K CB -1.527 30.993 32.500 0.033 0.000 1.221 433 K HN 0.756 nan 8.250 nan 0.000 0.483 434 S N -0.344 115.390 115.700 0.057 0.000 2.607 434 S HA 0.612 5.082 4.470 -0.001 0.000 0.303 434 S C -0.211 174.414 174.600 0.041 0.000 1.086 434 S CA -0.549 57.677 58.200 0.043 0.000 0.995 434 S CB 2.285 65.506 63.200 0.036 0.000 1.084 434 S HN 0.363 nan 8.310 nan 0.000 0.507 435 S N -0.037 115.676 115.700 0.021 0.000 2.697 435 S HA 0.631 5.100 4.470 -0.001 0.000 0.289 435 S C -0.891 173.702 174.600 -0.013 0.000 1.149 435 S CA -0.816 57.388 58.200 0.006 0.000 0.850 435 S CB 0.656 63.860 63.200 0.006 0.000 1.151 435 S HN 0.679 nan 8.310 nan 0.000 0.491 436 E N -0.187 119.995 120.200 -0.030 0.000 2.199 436 E HA -0.204 4.146 4.350 -0.001 0.000 0.208 436 E C -0.796 175.734 176.600 -0.116 0.000 1.310 436 E CA 0.808 57.174 56.400 -0.057 0.000 0.709 436 E CB -1.539 28.146 29.700 -0.025 0.000 1.127 436 E HN 0.604 nan 8.360 nan 0.000 0.354 437 M N 0.821 120.355 119.600 -0.111 0.000 2.300 437 M HA 0.395 4.875 4.480 -0.001 0.000 0.348 437 M C -0.087 176.098 176.300 -0.193 0.000 1.151 437 M CA -0.154 55.059 55.300 -0.145 0.000 1.046 437 M CB 1.389 33.954 32.600 -0.060 0.000 1.647 437 M HN 0.075 nan 8.290 nan 0.000 0.451 438 N N 0.820 119.345 118.700 -0.292 0.000 2.235 438 N HA 0.584 5.323 4.740 -0.001 0.000 0.293 438 N C -1.732 173.674 175.510 -0.173 0.000 1.083 438 N CA -0.713 52.191 53.050 -0.245 0.000 0.801 438 N CB 2.601 40.858 38.487 -0.383 0.000 1.559 438 N HN 0.248 nan 8.380 nan 0.000 0.472 439 V N 2.512 122.395 119.914 -0.051 0.000 2.384 439 V HA 0.359 4.479 4.120 -0.001 0.000 0.287 439 V C -0.643 175.472 176.094 0.035 0.000 1.020 439 V CA -0.734 61.558 62.300 -0.014 0.000 0.850 439 V CB 1.147 33.001 31.823 0.052 0.000 0.987 439 V HN 0.509 nan 8.190 nan 0.000 0.436 440 L N 6.005 127.155 121.223 -0.123 0.000 2.265 440 L HA 0.475 4.815 4.340 -0.001 0.000 0.288 440 L C -0.107 176.948 176.870 0.308 0.000 1.058 440 L CA -0.179 54.633 54.840 -0.047 0.000 0.809 440 L CB 1.331 42.995 42.059 -0.659 0.000 1.179 440 L HN 0.413 nan 8.230 nan 0.000 0.429 441 I N 6.529 127.365 120.570 0.444 0.000 2.353 441 I HA 0.325 4.495 4.170 -0.001 0.000 0.293 441 I C -1.863 174.447 176.117 0.322 0.000 0.992 441 I CA -2.481 59.050 61.300 0.384 0.000 1.268 441 I CB 1.462 39.665 38.000 0.339 0.000 1.387 441 I HN 0.256 nan 8.210 nan 0.000 0.478 442 P HA 0.217 nan 4.420 nan 0.000 0.274 442 P C -0.561 176.629 177.300 -0.184 0.000 1.231 442 P CA -0.054 62.847 63.100 -0.333 0.000 0.790 442 P CB 0.865 32.412 31.700 -0.256 0.000 0.951 443 T N -2.325 112.073 114.554 -0.259 0.000 2.909 443 T HA 0.260 4.610 4.350 -0.001 0.000 0.299 443 T C -0.076 174.544 174.700 -0.133 0.000 1.073 443 T CA -0.997 61.026 62.100 -0.129 0.000 0.999 443 T CB 0.964 69.786 68.868 -0.077 0.000 1.098 443 T HN 0.345 nan 8.240 nan 0.000 0.477 444 E N 1.353 121.504 120.200 -0.081 0.000 2.558 444 E HA 0.264 4.614 4.350 -0.001 0.000 0.235 444 E C 1.004 177.562 176.600 -0.069 0.000 1.217 444 E CA 0.741 57.101 56.400 -0.067 0.000 0.955 444 E CB -0.862 28.813 29.700 -0.042 0.000 1.027 444 E HN 1.225 nan 8.360 nan 0.000 0.491 445 G N 1.642 110.391 108.800 -0.085 0.000 2.731 445 G HA2 0.052 4.012 3.960 -0.001 0.000 0.219 445 G HA3 0.052 4.012 3.960 -0.001 0.000 0.219 445 G C 0.712 175.562 174.900 -0.083 0.000 0.989 445 G CA -0.044 45.015 45.100 -0.069 0.000 0.871 445 G HN 0.942 nan 8.290 nan 0.000 0.591 446 G N -0.092 108.630 108.800 -0.131 0.000 2.179 446 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.257 446 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.257 446 G C -0.062 174.747 174.900 -0.151 0.000 1.010 446 G CA 0.788 45.808 45.100 -0.135 0.000 0.736 446 G HN 0.844 nan 8.290 nan 0.000 0.513 447 D N -0.856 119.407 120.400 -0.227 0.000 2.340 447 D HA 0.743 5.383 4.640 -0.001 0.000 0.243 447 D C -0.302 175.790 176.300 -0.347 0.000 0.988 447 D CA -0.360 53.564 54.000 -0.126 0.000 0.959 447 D CB 1.392 42.167 40.800 -0.042 0.000 1.226 447 D HN 0.031 nan 8.370 nan 0.000 0.509 448 F N -0.076 119.926 119.950 0.087 0.000 2.576 448 F HA 0.307 4.834 4.527 -0.001 0.000 0.313 448 F C 0.356 176.180 175.800 0.039 0.000 1.078 448 F CA -0.814 57.246 58.000 0.100 0.000 0.921 448 F CB 1.817 40.925 39.000 0.179 0.000 1.232 448 F HN 0.036 nan 8.300 nan 0.000 0.459 449 N N 0.838 119.669 118.700 0.219 0.000 2.405 449 N HA 0.282 5.022 4.740 -0.001 0.000 0.299 449 N C -1.360 174.068 175.510 -0.138 0.000 1.075 449 N CA -0.817 52.233 53.050 0.001 0.000 0.884 449 N CB 1.597 40.130 38.487 0.076 0.000 1.194 449 N HN 0.584 nan 8.380 nan 0.000 0.491 450 E N 1.910 121.868 120.200 -0.404 0.000 2.166 450 E HA 0.353 4.703 4.350 -0.001 0.000 0.275 450 E C -1.477 174.675 176.600 -0.747 0.000 0.941 450 E CA -0.475 55.700 56.400 -0.375 0.000 0.784 450 E CB 0.826 30.407 29.700 -0.198 0.000 1.115 450 E HN 0.346 nan 8.360 nan 0.000 0.399 451 F N 4.826 124.752 119.950 -0.040 0.000 2.539 451 F HA 0.359 4.885 4.527 -0.000 0.000 0.318 451 F C -2.187 173.575 175.800 -0.064 0.000 1.135 451 F CA -2.146 55.831 58.000 -0.038 0.000 0.915 451 F CB 1.919 40.905 39.000 -0.023 0.000 1.176 451 F HN 0.262 nan 8.300 nan 0.000 0.440 452 P HA 0.235 nan 4.420 nan 0.000 0.290 452 P C -0.790 176.526 177.300 0.026 0.000 1.276 452 P CA -0.357 62.744 63.100 0.003 0.000 0.808 452 P CB 2.106 33.789 31.700 -0.027 0.000 0.966 453 V N 3.606 123.522 119.914 0.002 0.000 2.509 453 V HA 0.427 4.547 4.120 -0.001 0.000 0.284 453 V C -2.506 173.590 176.094 0.003 0.000 1.047 453 V CA -2.591 59.721 62.300 0.020 0.000 0.952 453 V CB 0.347 32.185 31.823 0.026 0.000 0.988 453 V HN 0.373 nan 8.190 nan 0.000 0.469 454 P HA 0.131 nan 4.420 nan 0.000 0.265 454 P C 0.015 177.254 177.300 -0.103 0.000 1.187 454 P CA 0.333 63.380 63.100 -0.089 0.000 0.766 454 P CB 0.248 31.893 31.700 -0.092 0.000 0.820 455 E N 1.239 121.287 120.200 -0.254 0.000 2.641 455 E HA 0.067 4.417 4.350 -0.001 0.000 0.224 455 E C 0.110 176.472 176.600 -0.396 0.000 0.951 455 E CA -0.251 56.052 56.400 -0.162 0.000 1.102 455 E CB 0.582 30.253 29.700 -0.048 0.000 1.091 455 E HN 0.452 nan 8.360 nan 0.000 0.507 456 Q N 0.437 119.737 119.800 -0.834 0.000 2.394 456 Q HA 0.526 4.866 4.340 -0.001 0.000 0.273 456 Q C -1.776 173.481 176.000 -1.237 0.000 1.089 456 Q CA -0.772 54.602 55.803 -0.715 0.000 0.812 456 Q CB 1.565 30.115 28.738 -0.313 0.000 1.353 456 Q HN 0.051 nan 8.270 nan 0.000 0.438 457 F N 1.725 121.680 119.950 0.009 0.000 2.581 457 F HA 0.383 4.910 4.527 -0.000 0.000 0.311 457 F C -0.343 175.466 175.800 0.015 0.000 1.113 457 F CA -0.988 57.019 58.000 0.012 0.000 0.935 457 F CB 1.569 40.576 39.000 0.012 0.000 1.232 457 F HN 0.272 nan 8.300 nan 0.000 0.445 458 K N 2.542 123.035 120.400 0.155 0.000 2.240 458 K HA 0.536 4.856 4.320 -0.001 0.000 0.271 458 K C -1.247 175.421 176.600 0.114 0.000 1.018 458 K CA -0.009 56.339 56.287 0.102 0.000 0.874 458 K CB 1.337 33.872 32.500 0.058 0.000 1.098 458 K HN 0.764 nan 8.250 nan 0.000 0.458 459 T N 4.723 119.339 114.554 0.104 0.000 2.855 459 T HA 0.525 4.874 4.350 -0.001 0.000 0.281 459 T C -0.898 173.862 174.700 0.100 0.000 1.007 459 T CA -0.653 61.506 62.100 0.099 0.000 1.009 459 T CB 0.996 69.922 68.868 0.098 0.000 0.983 459 T HN 0.412 nan 8.240 nan 0.000 0.455 460 L N 1.686 122.974 121.223 0.107 0.000 2.350 460 L HA 0.547 4.887 4.340 -0.001 0.000 0.260 460 L C -1.007 175.981 176.870 0.196 0.000 1.015 460 L CA -1.065 53.851 54.840 0.127 0.000 0.821 460 L CB 1.946 44.049 42.059 0.074 0.000 1.370 460 L HN 0.746 nan 8.230 nan 0.000 0.416 461 W N 2.719 124.026 121.300 0.010 0.000 2.338 461 W HA 0.181 4.841 4.660 -0.001 0.000 0.307 461 W C 0.126 176.649 176.519 0.007 0.000 1.167 461 W CA -0.404 56.946 57.345 0.008 0.000 1.208 461 W CB 1.667 31.131 29.460 0.007 0.000 1.228 461 W HN 0.634 nan 8.180 nan 0.000 0.499 462 N N 2.437 120.607 118.700 -0.884 0.000 2.250 462 N HA 0.049 4.788 4.740 -0.001 0.000 0.181 462 N C 1.545 176.488 175.510 -0.945 0.000 1.017 462 N CA 2.102 54.686 53.050 -0.776 0.000 0.866 462 N CB 0.065 38.195 38.487 -0.595 0.000 0.985 462 N HN 0.799 nan 8.380 nan 0.000 0.429 463 G N -1.607 106.127 108.800 -1.778 0.000 2.192 463 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.193 463 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.193 463 G C 0.758 175.336 174.900 -0.536 0.000 0.999 463 G CA 0.290 44.938 45.100 -0.754 0.000 0.659 463 G HN 0.282 nan 8.290 nan 0.000 0.503 464 Q N -0.648 118.591 119.800 -0.934 0.000 2.427 464 Q HA 0.224 4.563 4.340 -0.001 0.000 0.249 464 Q C 0.973 176.749 176.000 -0.374 0.000 0.783 464 Q CA 1.395 56.951 55.803 -0.413 0.000 0.978 464 Q CB 1.158 29.742 28.738 -0.257 0.000 1.273 464 Q HN 0.777 nan 8.270 nan 0.000 0.524 465 K N -0.484 119.495 120.400 -0.701 0.000 2.680 465 K HA 0.339 4.658 4.320 -0.001 0.000 0.295 465 K C -1.331 175.249 176.600 -0.032 0.000 1.052 465 K CA -0.584 55.642 56.287 -0.101 0.000 0.863 465 K CB 0.376 32.865 32.500 -0.018 0.000 1.549 465 K HN -0.009 nan 8.250 nan 0.000 0.391 466 L N 1.791 123.150 121.223 0.227 0.000 2.312 466 L HA 0.433 4.773 4.340 -0.001 0.000 0.281 466 L C -0.124 176.791 176.870 0.075 0.000 1.070 466 L CA -1.193 53.773 54.840 0.211 0.000 0.805 466 L CB 1.542 43.729 42.059 0.214 0.000 1.174 466 L HN 0.456 nan 8.230 nan 0.000 0.434 467 V N -0.441 119.504 119.914 0.052 0.000 2.376 467 V HA 0.463 4.583 4.120 -0.001 0.000 0.287 467 V C -0.008 176.113 176.094 0.045 0.000 1.015 467 V CA -0.440 61.873 62.300 0.023 0.000 0.834 467 V CB 0.930 32.746 31.823 -0.011 0.000 1.001 467 V HN 0.702 nan 8.190 nan 0.000 0.428 468 T N 3.636 118.218 114.554 0.045 0.000 2.806 468 T HA 0.540 4.889 4.350 -0.001 0.000 0.290 468 T C 0.182 174.930 174.700 0.080 0.000 0.966 468 T CA -0.018 62.122 62.100 0.067 0.000 1.060 468 T CB 1.475 70.370 68.868 0.045 0.000 0.927 468 T HN 0.835 nan 8.240 nan 0.000 0.485 469 T N 2.124 116.745 114.554 0.112 0.000 2.912 469 T HA 0.554 4.904 4.350 -0.001 0.000 0.288 469 T C -0.467 174.345 174.700 0.188 0.000 1.030 469 T CA -0.446 61.721 62.100 0.111 0.000 1.020 469 T CB 1.359 70.268 68.868 0.068 0.000 1.056 469 T HN 0.319 nan 8.240 nan 0.000 0.480 470 V N 3.314 123.330 119.914 0.170 0.000 2.427 470 V HA 0.410 4.529 4.120 -0.001 0.000 0.286 470 V C 0.627 176.716 176.094 -0.008 0.000 1.034 470 V CA -0.667 61.735 62.300 0.171 0.000 0.893 470 V CB 1.662 33.611 31.823 0.211 0.000 0.982 470 V HN 1.092 nan 8.190 nan 0.000 0.452 471 T N 1.911 116.372 114.554 -0.155 0.000 2.782 471 T HA 0.390 4.739 4.350 -0.001 0.000 0.298 471 T C -0.133 174.485 174.700 -0.138 0.000 0.944 471 T CA -0.884 61.136 62.100 -0.132 0.000 1.001 471 T CB 0.223 68.997 68.868 -0.156 0.000 0.932 471 T HN 0.699 nan 8.240 nan 0.000 0.524 472 E N 3.966 124.125 120.200 -0.067 0.000 2.452 472 E HA 0.186 4.536 4.350 -0.001 0.000 0.261 472 E C 0.189 176.759 176.600 -0.050 0.000 0.987 472 E CA -0.597 55.776 56.400 -0.044 0.000 0.926 472 E CB 0.054 29.748 29.700 -0.011 0.000 0.934 472 E HN 0.520 nan 8.360 nan 0.000 0.452 473 I N 0.979 121.523 120.570 -0.044 0.000 2.440 473 I HA 0.590 4.760 4.170 -0.001 0.000 0.294 473 I C 0.260 176.366 176.117 -0.017 0.000 0.995 473 I CA -1.038 60.237 61.300 -0.042 0.000 1.306 473 I CB 0.525 38.495 38.000 -0.049 0.000 1.407 473 I HN 0.668 nan 8.210 nan 0.000 0.501 474 A N 3.551 126.358 122.820 -0.022 0.000 2.454 474 A HA 0.812 5.132 4.320 -0.001 0.000 0.302 474 A C 0.157 177.727 177.584 -0.025 0.000 1.079 474 A CA -0.345 51.682 52.037 -0.016 0.000 0.731 474 A CB 1.297 20.290 19.000 -0.012 0.000 1.299 474 A HN 0.834 nan 8.150 nan 0.000 0.413 475 G N 0.000 108.783 108.800 -0.028 0.000 5.446 475 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 475 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 475 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 475 G HN 0.000 nan 8.290 nan 0.000 0.925