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_B 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 0.000 177.322 177.300 0.036 0.000 1.155 319 P CA 0.000 63.117 63.100 0.027 0.000 0.800 319 P CB 0.000 31.714 31.700 0.024 0.000 0.726 320 A N 1.092 123.932 122.820 0.034 0.000 2.566 320 A HA 0.480 4.800 4.320 -0.000 0.000 0.245 320 A C 0.247 177.863 177.584 0.052 0.000 1.056 320 A CA 0.331 52.394 52.037 0.042 0.000 0.757 320 A CB -0.128 18.892 19.000 0.035 0.000 0.979 320 A HN 0.382 nan 8.150 nan 0.000 0.508 321 V N 3.467 123.423 119.914 0.069 0.000 2.769 321 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 321 V C -0.514 175.642 176.094 0.103 0.000 1.061 321 V CA -0.620 61.727 62.300 0.079 0.000 0.931 321 V CB 1.686 33.558 31.823 0.081 0.000 1.010 321 V HN 0.928 nan 8.190 nan 0.000 0.433 322 L N 4.674 125.968 121.223 0.118 0.000 2.635 322 L HA 0.530 4.870 4.340 -0.000 0.000 0.251 322 L C -0.852 176.145 176.870 0.212 0.000 1.056 322 L CA -0.157 54.787 54.840 0.174 0.000 0.936 322 L CB 0.818 42.960 42.059 0.139 0.000 1.162 322 L HN 0.989 nan 8.230 nan 0.000 0.481 323 E N 3.102 123.432 120.200 0.216 0.000 2.380 323 E HA 0.354 4.704 4.350 -0.000 0.000 0.281 323 E C -1.854 174.671 176.600 -0.125 0.000 0.999 323 E CA -1.033 55.429 56.400 0.103 0.000 0.800 323 E CB 2.076 31.791 29.700 0.024 0.000 1.228 323 E HN 0.353 nan 8.360 nan 0.000 0.436 324 L N 1.844 122.718 121.223 -0.581 0.000 2.367 324 L HA 0.293 4.633 4.340 -0.000 0.000 0.275 324 L C -0.222 176.391 176.870 -0.429 0.000 1.129 324 L CA 0.570 54.851 54.840 -0.931 0.000 0.839 324 L CB 0.645 41.864 42.059 -1.400 0.000 1.133 324 L HN 0.724 nan 8.230 nan 0.000 0.453 325 E N 4.687 124.698 120.200 -0.316 0.000 2.795 325 E HA 0.466 4.816 4.350 -0.000 0.000 0.226 325 E C 0.302 176.799 176.600 -0.172 0.000 1.088 325 E CA 0.344 56.631 56.400 -0.188 0.000 0.812 325 E CB 0.141 29.768 29.700 -0.122 0.000 1.328 325 E HN 0.970 nan 8.360 nan 0.000 0.410 326 G N 4.241 112.936 108.800 -0.176 0.000 2.650 326 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 326 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 326 G C 0.688 175.495 174.900 -0.156 0.000 1.263 326 G CA 0.325 45.345 45.100 -0.133 0.000 0.960 326 G HN 0.470 nan 8.290 nan 0.000 0.548 327 K N 0.641 120.975 120.400 -0.110 0.000 2.352 327 K HA 0.207 4.527 4.320 -0.000 0.000 0.194 327 K C 1.040 177.590 176.600 -0.083 0.000 1.038 327 K CA 0.108 56.346 56.287 -0.082 0.000 1.023 327 K CB 0.291 32.775 32.500 -0.026 0.000 0.840 327 K HN 0.238 nan 8.250 nan 0.000 0.519 328 K N 0.694 121.037 120.400 -0.095 0.000 2.276 328 K HA 0.040 4.360 4.320 -0.000 0.000 0.285 328 K C -1.301 175.249 176.600 -0.082 0.000 1.062 328 K CA -0.303 55.965 56.287 -0.031 0.000 0.918 328 K CB 0.423 32.916 32.500 -0.011 0.000 1.055 328 K HN 0.008 nan 8.250 nan 0.000 0.477 329 W N 5.778 127.104 121.300 0.044 0.000 2.433 329 W HA 0.181 4.841 4.660 -0.000 0.000 0.331 329 W C 0.275 176.835 176.519 0.069 0.000 1.110 329 W CA -0.643 56.729 57.345 0.045 0.000 1.450 329 W CB 0.580 30.063 29.460 0.039 0.000 1.348 329 W HN 0.231 nan 8.180 nan 0.000 0.415 330 R N 3.210 123.857 120.500 0.244 0.000 2.216 330 R HA 0.372 4.712 4.340 -0.000 0.000 0.332 330 R C -0.655 175.785 176.300 0.233 0.000 1.056 330 R CA -0.675 55.548 56.100 0.206 0.000 0.901 330 R CB 1.311 31.667 30.300 0.093 0.000 1.039 330 R HN 0.275 nan 8.270 nan 0.000 0.456 331 V N 3.096 123.150 119.914 0.233 0.000 2.419 331 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 331 V C -0.967 175.237 176.094 0.184 0.000 1.017 331 V CA -0.351 62.060 62.300 0.184 0.000 0.844 331 V CB 1.343 33.256 31.823 0.149 0.000 1.011 331 V HN 0.930 nan 8.190 nan 0.000 0.429 332 E N 4.179 124.476 120.200 0.161 0.000 2.429 332 E HA 0.549 4.899 4.350 -0.000 0.000 0.276 332 E C -0.379 176.279 176.600 0.097 0.000 0.953 332 E CA -0.939 55.562 56.400 0.168 0.000 0.787 332 E CB 1.356 31.213 29.700 0.261 0.000 1.307 332 E HN 0.479 nan 8.360 nan 0.000 0.458 333 N N 0.172 118.903 118.700 0.051 0.000 2.753 333 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 333 N C -0.675 174.845 175.510 0.016 0.000 1.097 333 N CA 0.991 54.051 53.050 0.018 0.000 0.786 333 N CB -0.835 37.675 38.487 0.038 0.000 1.137 333 N HN 0.557 nan 8.380 nan 0.000 0.566 334 Q N 0.957 120.770 119.800 0.021 0.000 2.364 334 Q HA 0.281 4.621 4.340 -0.000 0.000 0.267 334 Q C 0.120 176.122 176.000 0.003 0.000 0.999 334 Q CA 0.813 56.627 55.803 0.018 0.000 0.886 334 Q CB 0.914 29.666 28.738 0.024 0.000 1.243 334 Q HN 0.265 nan 8.270 nan 0.000 0.415 335 E N 1.758 121.960 120.200 0.003 0.000 2.274 335 E HA 0.193 4.543 4.350 -0.000 0.000 0.269 335 E C -0.804 175.795 176.600 -0.002 0.000 0.891 335 E CA -0.345 56.053 56.400 -0.003 0.000 0.784 335 E CB 0.739 30.436 29.700 -0.004 0.000 1.225 335 E HN 0.513 nan 8.360 nan 0.000 0.412 336 N N 0.779 119.476 118.700 -0.005 0.000 2.714 336 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 336 N C -0.396 175.111 175.510 -0.004 0.000 1.117 336 N CA 1.038 54.085 53.050 -0.005 0.000 0.719 336 N CB -1.313 37.171 38.487 -0.005 0.000 1.081 336 N HN 0.161 nan 8.380 nan 0.000 0.557 337 V N -0.025 119.888 119.914 -0.003 0.000 3.109 337 V HA 0.630 4.750 4.120 -0.000 0.000 0.317 337 V C 1.371 177.461 176.094 -0.007 0.000 1.074 337 V CA 0.291 62.590 62.300 -0.002 0.000 1.033 337 V CB 1.883 33.708 31.823 0.003 0.000 1.111 337 V HN 0.399 nan 8.190 nan 0.000 0.458 338 S N -1.140 114.555 115.700 -0.009 0.000 2.702 338 S HA 0.055 4.525 4.470 -0.000 0.000 0.257 338 S C 0.386 174.976 174.600 -0.018 0.000 0.981 338 S CA 0.151 58.342 58.200 -0.015 0.000 1.414 338 S CB -0.858 62.331 63.200 -0.018 0.000 1.239 338 S HN 0.916 nan 8.310 nan 0.000 0.676 339 N N 0.631 119.322 118.700 -0.015 0.000 2.184 339 N HA 0.317 5.057 4.740 -0.000 0.000 0.206 339 N C -0.463 175.035 175.510 -0.020 0.000 1.151 339 N CA -0.678 52.362 53.050 -0.017 0.000 0.878 339 N CB 0.068 38.547 38.487 -0.013 0.000 1.014 339 N HN 0.101 nan 8.380 nan 0.000 0.512 340 L N 2.046 123.258 121.223 -0.018 0.000 2.615 340 L HA 0.034 4.374 4.340 -0.000 0.000 0.284 340 L C -0.155 176.689 176.870 -0.044 0.000 1.237 340 L CA 0.560 55.386 54.840 -0.023 0.000 0.905 340 L CB 0.455 42.505 42.059 -0.014 0.000 1.149 340 L HN 0.064 nan 8.230 nan 0.000 0.499 341 V N 5.519 125.396 119.914 -0.062 0.000 2.851 341 V HA 0.410 4.530 4.120 -0.000 0.000 0.307 341 V C -0.190 175.810 176.094 -0.157 0.000 1.129 341 V CA -0.527 61.718 62.300 -0.093 0.000 0.932 341 V CB 2.299 34.082 31.823 -0.066 0.000 1.024 341 V HN 0.472 nan 8.190 nan 0.000 0.426 342 I N 3.653 124.074 120.570 -0.248 0.000 2.442 342 I HA 0.320 4.490 4.170 -0.000 0.000 0.279 342 I C 1.216 177.146 176.117 -0.311 0.000 1.081 342 I CA -0.305 60.721 61.300 -0.457 0.000 1.197 342 I CB 1.243 38.750 38.000 -0.822 0.000 1.394 342 I HN 0.678 nan 8.210 nan 0.000 0.488 343 E N 3.425 123.520 120.200 -0.176 0.000 2.007 343 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 343 E C 0.656 177.227 176.600 -0.049 0.000 0.999 343 E CA 1.183 57.534 56.400 -0.082 0.000 0.811 343 E CB -0.060 29.621 29.700 -0.031 0.000 0.762 343 E HN 0.714 nan 8.360 nan 0.000 0.450 344 D N 0.113 120.517 120.400 0.007 0.000 2.352 344 D HA 0.004 4.644 4.640 -0.000 0.000 0.238 344 D C -0.184 176.171 176.300 0.092 0.000 1.286 344 D CA 0.584 54.640 54.000 0.093 0.000 0.923 344 D CB 1.116 42.040 40.800 0.207 0.000 1.146 344 D HN -0.068 nan 8.370 nan 0.000 0.471 345 T N -0.562 114.091 114.554 0.165 0.000 3.247 345 T HA 0.231 4.581 4.350 -0.000 0.000 0.395 345 T C -1.745 173.053 174.700 0.163 0.000 1.772 345 T CA -0.671 61.542 62.100 0.189 0.000 1.117 345 T CB 1.147 70.055 68.868 0.066 0.000 1.626 345 T HN 0.536 nan 8.240 nan 0.000 0.481 346 E N 1.214 121.525 120.200 0.185 0.000 2.266 346 E HA 0.496 4.846 4.350 -0.000 0.000 0.268 346 E C 0.571 177.233 176.600 0.104 0.000 0.879 346 E CA -0.777 55.696 56.400 0.121 0.000 0.762 346 E CB 1.767 31.530 29.700 0.105 0.000 1.199 346 E HN 0.420 nan 8.360 nan 0.000 0.422 347 L N 3.912 125.179 121.223 0.074 0.000 2.189 347 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 347 L C 1.724 178.630 176.870 0.060 0.000 1.097 347 L CA 1.858 56.736 54.840 0.063 0.000 0.764 347 L CB -0.100 41.988 42.059 0.048 0.000 0.900 347 L HN 0.467 nan 8.230 nan 0.000 0.436 348 K N -0.827 119.609 120.400 0.058 0.000 2.358 348 K HA 0.087 4.407 4.320 -0.000 0.000 0.197 348 K C 0.386 177.021 176.600 0.058 0.000 1.025 348 K CA -0.077 56.239 56.287 0.048 0.000 1.104 348 K CB 0.001 32.520 32.500 0.032 0.000 0.855 348 K HN 0.450 nan 8.250 nan 0.000 0.531 349 Q N 1.091 120.947 119.800 0.092 0.000 2.407 349 Q HA 0.326 4.666 4.340 -0.000 0.000 0.214 349 Q C 0.028 176.108 176.000 0.134 0.000 1.043 349 Q CA -0.441 55.438 55.803 0.127 0.000 0.983 349 Q CB 1.490 30.376 28.738 0.247 0.000 1.211 349 Q HN 0.199 nan 8.270 nan 0.000 0.564 350 V N -3.660 116.354 119.914 0.167 0.000 3.147 350 V HA 0.934 5.054 4.120 -0.000 0.000 0.306 350 V C -1.683 174.542 176.094 0.218 0.000 1.209 350 V CA -0.973 61.411 62.300 0.140 0.000 1.023 350 V CB 1.762 33.644 31.823 0.098 0.000 1.059 350 V HN 0.826 nan 8.190 nan 0.000 0.435 351 A N 2.075 124.987 122.820 0.153 0.000 2.365 351 A HA 0.867 5.187 4.320 -0.000 0.000 0.318 351 A C -1.607 176.065 177.584 0.147 0.000 1.091 351 A CA -0.638 51.513 52.037 0.189 0.000 0.763 351 A CB 1.582 20.632 19.000 0.083 0.000 1.248 351 A HN 1.551 nan 8.150 nan 0.000 0.442 352 Y N 2.488 122.847 120.300 0.099 0.000 2.488 352 Y HA 0.518 5.068 4.550 -0.000 0.000 0.330 352 Y C -0.912 175.053 175.900 0.109 0.000 1.013 352 Y CA -0.443 57.702 58.100 0.076 0.000 1.304 352 Y CB 0.963 39.451 38.460 0.047 0.000 1.098 352 Y HN 0.554 nan 8.280 nan 0.000 0.498 353 I N 6.753 127.372 120.570 0.081 0.000 2.308 353 I HA 0.117 4.287 4.170 -0.000 0.000 0.293 353 I C -0.826 175.427 176.117 0.227 0.000 1.078 353 I CA -0.187 61.196 61.300 0.137 0.000 1.292 353 I CB 0.027 38.048 38.000 0.036 0.000 1.423 353 I HN 0.468 nan 8.210 nan 0.000 0.493 354 Y N 5.675 126.087 120.300 0.185 0.000 2.468 354 Y HA 0.362 4.912 4.550 -0.000 0.000 0.342 354 Y C 0.599 176.563 175.900 0.107 0.000 1.021 354 Y CA -1.956 56.260 58.100 0.192 0.000 1.079 354 Y CB 1.153 39.783 38.460 0.283 0.000 1.226 354 Y HN 0.463 nan 8.280 nan 0.000 0.460 355 K N 2.646 122.685 120.400 -0.603 0.000 3.602 355 K HA -0.213 4.107 4.320 -0.000 0.000 0.274 355 K C -1.304 175.194 176.600 -0.170 0.000 0.864 355 K CA 0.729 56.737 56.287 -0.465 0.000 0.682 355 K CB -1.454 30.686 32.500 -0.601 0.000 1.576 355 K HN 0.509 nan 8.250 nan 0.000 0.447 356 C N 0.657 119.903 119.300 -0.090 0.000 2.322 356 C HA 0.650 5.109 4.460 -0.000 0.000 0.324 356 C C 0.234 175.203 174.990 -0.035 0.000 1.284 356 C CA -0.997 58.000 59.018 -0.035 0.000 1.606 356 C CB 0.869 28.610 27.740 0.001 0.000 2.251 356 C HN 0.394 nan 8.230 nan 0.000 0.502 357 V N 3.946 123.843 119.914 -0.028 0.000 2.823 357 V HA 0.669 4.789 4.120 -0.000 0.000 0.312 357 V C 0.143 176.229 176.094 -0.015 0.000 1.072 357 V CA -0.354 61.932 62.300 -0.023 0.000 0.937 357 V CB 1.629 33.437 31.823 -0.027 0.000 1.013 357 V HN 0.945 nan 8.190 nan 0.000 0.430 358 N N 2.489 121.181 118.700 -0.012 0.000 2.710 358 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 358 N C -0.077 175.426 175.510 -0.011 0.000 1.059 358 N CA 1.533 54.576 53.050 -0.012 0.000 0.720 358 N CB -1.053 37.427 38.487 -0.011 0.000 0.983 358 N HN 1.061 nan 8.380 nan 0.000 0.544 359 T N -0.213 114.336 114.554 -0.009 0.000 2.940 359 T HA 0.589 4.939 4.350 -0.000 0.000 0.288 359 T C -0.055 174.639 174.700 -0.010 0.000 1.033 359 T CA -0.301 61.795 62.100 -0.007 0.000 1.033 359 T CB 1.913 70.780 68.868 -0.001 0.000 1.079 359 T HN 0.046 nan 8.240 nan 0.000 0.496 360 T N 2.977 117.524 114.554 -0.012 0.000 2.881 360 T HA 0.588 4.938 4.350 -0.000 0.000 0.291 360 T C -1.387 173.303 174.700 -0.017 0.000 0.990 360 T CA -0.551 61.538 62.100 -0.018 0.000 0.976 360 T CB 0.670 69.522 68.868 -0.027 0.000 0.970 360 T HN 0.331 nan 8.240 nan 0.000 0.438 361 L N 3.856 125.070 121.223 -0.014 0.000 2.370 361 L HA 0.701 5.041 4.340 -0.000 0.000 0.266 361 L C -1.198 175.661 176.870 -0.019 0.000 1.002 361 L CA -0.705 54.124 54.840 -0.019 0.000 0.818 361 L CB 2.176 44.227 42.059 -0.013 0.000 1.325 361 L HN 0.726 nan 8.230 nan 0.000 0.418 362 Q N 4.017 123.795 119.800 -0.037 0.000 2.323 362 Q HA 0.581 4.921 4.340 -0.000 0.000 0.271 362 Q C -1.961 174.003 176.000 -0.061 0.000 1.048 362 Q CA -0.613 55.172 55.803 -0.029 0.000 0.792 362 Q CB 2.424 31.139 28.738 -0.038 0.000 1.280 362 Q HN 0.696 nan 8.270 nan 0.000 0.441 363 I N 3.759 124.314 120.570 -0.026 0.000 2.382 363 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 363 I C -0.589 175.509 176.117 -0.031 0.000 1.002 363 I CA -0.781 60.470 61.300 -0.081 0.000 1.135 363 I CB 1.648 39.602 38.000 -0.076 0.000 1.288 363 I HN 0.442 nan 8.210 nan 0.000 0.448 364 K N 5.261 125.617 120.400 -0.073 0.000 2.227 364 K HA 0.714 5.034 4.320 -0.000 0.000 0.280 364 K C 0.269 176.858 176.600 -0.018 0.000 1.041 364 K CA -0.366 55.900 56.287 -0.035 0.000 0.905 364 K CB 1.526 34.000 32.500 -0.043 0.000 1.068 364 K HN 0.901 nan 8.250 nan 0.000 0.470 365 G N 1.835 110.645 108.800 0.016 0.000 2.555 365 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 365 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 365 G C -1.391 173.546 174.900 0.062 0.000 1.275 365 G CA -0.959 44.161 45.100 0.033 0.000 0.871 365 G HN 0.514 nan 8.290 nan 0.000 0.603 366 K N 0.468 120.907 120.400 0.065 0.000 2.253 366 K HA 0.642 4.962 4.320 -0.000 0.000 0.277 366 K C 0.743 177.389 176.600 0.075 0.000 1.053 366 K CA -0.625 55.710 56.287 0.080 0.000 0.892 366 K CB 0.166 32.707 32.500 0.068 0.000 1.102 366 K HN 0.708 nan 8.250 nan 0.000 0.469 367 I N 0.066 120.681 120.570 0.075 0.000 3.264 367 I HA 0.384 4.554 4.170 -0.000 0.000 0.309 367 I C 0.772 176.920 176.117 0.050 0.000 1.099 367 I CA -1.093 60.250 61.300 0.071 0.000 0.989 367 I CB 1.403 39.451 38.000 0.080 0.000 1.250 367 I HN 0.458 nan 8.210 nan 0.000 0.478 368 N N 0.656 119.384 118.700 0.048 0.000 2.135 368 N HA -0.048 4.692 4.740 -0.000 0.000 0.186 368 N C -0.079 175.433 175.510 0.004 0.000 1.027 368 N CA 1.510 54.578 53.050 0.030 0.000 0.849 368 N CB 0.240 38.748 38.487 0.034 0.000 1.002 368 N HN 0.876 nan 8.380 nan 0.000 0.425 369 S N -1.679 114.014 115.700 -0.012 0.000 2.578 369 S HA 0.483 4.953 4.470 -0.000 0.000 0.272 369 S C -1.095 173.450 174.600 -0.091 0.000 1.145 369 S CA -1.081 57.082 58.200 -0.062 0.000 0.835 369 S CB 1.086 64.265 63.200 -0.036 0.000 1.104 369 S HN 0.063 nan 8.310 nan 0.000 0.458 370 I N 0.770 121.235 120.570 -0.176 0.000 2.846 370 I HA 0.697 4.867 4.170 -0.000 0.000 0.307 370 I C -0.734 175.264 176.117 -0.199 0.000 1.053 370 I CA -0.713 60.467 61.300 -0.200 0.000 1.050 370 I CB 2.659 40.451 38.000 -0.346 0.000 1.239 370 I HN 0.743 nan 8.210 nan 0.000 0.439 371 T N 3.271 117.678 114.554 -0.245 0.000 3.170 371 T HA 0.282 4.632 4.350 -0.000 0.000 0.315 371 T C -0.737 173.720 174.700 -0.405 0.000 0.967 371 T CA -0.348 61.537 62.100 -0.358 0.000 1.024 371 T CB 1.631 70.159 68.868 -0.567 0.000 1.018 371 T HN 0.170 nan 8.240 nan 0.000 0.449 372 V N 4.003 123.775 119.914 -0.236 0.000 2.320 372 V HA 0.403 4.523 4.120 -0.000 0.000 0.265 372 V C -0.236 175.794 176.094 -0.106 0.000 1.048 372 V CA -0.520 61.695 62.300 -0.142 0.000 0.865 372 V CB 0.939 32.723 31.823 -0.065 0.000 1.043 372 V HN 0.785 nan 8.190 nan 0.000 0.474 373 D N 4.345 124.709 120.400 -0.059 0.000 2.391 373 D HA 0.281 4.921 4.640 -0.000 0.000 0.245 373 D C 0.250 176.655 176.300 0.175 0.000 1.069 373 D CA -0.593 53.472 54.000 0.108 0.000 0.831 373 D CB 0.798 41.746 40.800 0.248 0.000 1.204 373 D HN 0.500 nan 8.370 nan 0.000 0.503 374 N N 1.849 120.599 118.700 0.084 0.000 2.727 374 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 374 N C -1.327 174.131 175.510 -0.088 0.000 1.040 374 N CA 0.702 53.742 53.050 -0.018 0.000 0.712 374 N CB -0.918 37.513 38.487 -0.094 0.000 0.912 374 N HN 0.353 nan 8.380 nan 0.000 0.545 375 C N 0.305 119.582 119.300 -0.037 0.000 2.493 375 C HA 0.664 5.124 4.460 -0.000 0.000 0.326 375 C C 0.469 175.447 174.990 -0.021 0.000 1.200 375 C CA -0.881 58.113 59.018 -0.039 0.000 1.739 375 C CB 1.857 29.586 27.740 -0.018 0.000 2.300 375 C HN 0.387 nan 8.230 nan 0.000 0.500 376 K N 1.177 121.564 120.400 -0.022 0.000 2.378 376 K HA 0.405 4.725 4.320 -0.000 0.000 0.252 376 K C -0.546 176.050 176.600 -0.006 0.000 0.931 376 K CA -0.472 55.809 56.287 -0.011 0.000 0.794 376 K CB 0.643 33.134 32.500 -0.016 0.000 1.181 376 K HN 0.510 nan 8.250 nan 0.000 0.425 377 K N 1.539 121.940 120.400 0.002 0.000 3.156 377 K HA -0.197 4.123 4.320 -0.000 0.000 0.266 377 K C -1.044 175.554 176.600 -0.003 0.000 0.966 377 K CA 0.346 56.632 56.287 -0.001 0.000 0.719 377 K CB -1.274 31.222 32.500 -0.007 0.000 1.333 377 K HN 0.533 nan 8.250 nan 0.000 0.468 378 L N -0.291 120.934 121.223 0.004 0.000 2.289 378 L HA 0.615 4.955 4.340 -0.000 0.000 0.285 378 L C 0.479 177.355 176.870 0.009 0.000 1.049 378 L CA 0.108 54.950 54.840 0.004 0.000 0.804 378 L CB 1.436 43.498 42.059 0.006 0.000 1.195 378 L HN 0.230 nan 8.230 nan 0.000 0.428 379 G N 5.540 114.339 108.800 -0.001 0.000 2.533 379 G HA2 0.525 4.485 3.960 -0.000 0.000 0.310 379 G HA3 0.525 4.485 3.960 -0.000 0.000 0.310 379 G C -1.693 173.207 174.900 0.001 0.000 1.266 379 G CA -0.358 44.737 45.100 -0.007 0.000 0.967 379 G HN 0.556 nan 8.290 nan 0.000 0.493 380 L N 3.530 124.770 121.223 0.028 0.000 2.346 380 L HA 0.882 5.222 4.340 -0.000 0.000 0.274 380 L C -0.776 176.147 176.870 0.088 0.000 1.007 380 L CA -1.111 53.764 54.840 0.060 0.000 0.818 380 L CB 2.379 44.488 42.059 0.083 0.000 1.284 380 L HN 0.535 nan 8.230 nan 0.000 0.424 381 V N 5.668 125.640 119.914 0.096 0.000 2.655 381 V HA 0.695 4.814 4.120 -0.000 0.000 0.301 381 V C -1.371 174.801 176.094 0.129 0.000 1.082 381 V CA -0.329 62.001 62.300 0.050 0.000 0.899 381 V CB 1.341 33.128 31.823 -0.060 0.000 1.014 381 V HN 0.843 nan 8.190 nan 0.000 0.429 382 F N 3.166 123.096 119.950 -0.033 0.000 2.654 382 F HA 0.845 5.372 4.527 -0.000 0.000 0.334 382 F C 0.235 176.025 175.800 -0.017 0.000 1.078 382 F CA -0.812 57.169 58.000 -0.033 0.000 0.986 382 F CB 1.176 40.159 39.000 -0.028 0.000 1.362 382 F HN 0.360 nan 8.300 nan 0.000 0.498 383 D N -0.016 120.435 120.400 0.085 0.000 2.429 383 D HA 0.152 4.792 4.640 -0.000 0.000 0.242 383 D C -0.780 175.544 176.300 0.041 0.000 1.076 383 D CA 1.254 55.246 54.000 -0.012 0.000 0.955 383 D CB -0.020 40.799 40.800 0.032 0.000 1.076 383 D HN 0.628 nan 8.370 nan 0.000 0.448 384 D N -0.991 119.530 120.400 0.201 0.000 2.732 384 D HA 0.562 5.202 4.640 -0.000 0.000 0.229 384 D C -1.258 175.207 176.300 0.276 0.000 1.152 384 D CA -0.506 53.623 54.000 0.215 0.000 0.854 384 D CB 3.208 44.075 40.800 0.111 0.000 1.590 384 D HN -0.265 nan 8.370 nan 0.000 0.468 385 V N 1.900 121.961 119.914 0.246 0.000 2.760 385 V HA 0.151 4.271 4.120 -0.000 0.000 0.309 385 V C 0.681 176.829 176.094 0.089 0.000 1.077 385 V CA -0.636 61.738 62.300 0.123 0.000 0.910 385 V CB 2.055 33.900 31.823 0.036 0.000 1.008 385 V HN 0.516 nan 8.190 nan 0.000 0.424 386 V N 3.193 123.140 119.914 0.054 0.000 2.591 386 V HA 0.080 4.200 4.120 -0.000 0.000 0.249 386 V C 1.556 177.671 176.094 0.035 0.000 1.053 386 V CA 2.331 64.658 62.300 0.045 0.000 1.068 386 V CB -0.224 31.622 31.823 0.037 0.000 0.689 386 V HN 0.998 nan 8.190 nan 0.000 0.462 387 G N -1.354 107.460 108.800 0.023 0.000 2.542 387 G HA2 0.426 4.386 3.960 -0.000 0.000 0.208 387 G HA3 0.426 4.386 3.960 -0.000 0.000 0.208 387 G C -0.293 174.612 174.900 0.008 0.000 1.976 387 G CA -0.078 45.031 45.100 0.015 0.000 0.722 387 G HN 0.213 nan 8.290 nan 0.000 0.798 388 I N 0.356 120.918 120.570 -0.013 0.000 2.740 388 I HA 0.644 4.814 4.170 -0.000 0.000 0.303 388 I C -1.324 174.748 176.117 -0.076 0.000 1.044 388 I CA -1.032 60.253 61.300 -0.026 0.000 1.064 388 I CB 2.572 40.561 38.000 -0.018 0.000 1.249 388 I HN 0.078 nan 8.210 nan 0.000 0.433 389 V N 6.154 126.020 119.914 -0.081 0.000 2.378 389 V HA 0.392 4.512 4.120 -0.000 0.000 0.288 389 V C -0.613 175.430 176.094 -0.086 0.000 1.016 389 V CA -0.534 61.677 62.300 -0.147 0.000 0.840 389 V CB 1.429 33.139 31.823 -0.188 0.000 0.994 389 V HN 0.673 nan 8.190 nan 0.000 0.431 390 E N 4.733 124.871 120.200 -0.104 0.000 2.166 390 E HA 0.577 4.927 4.350 -0.000 0.000 0.275 390 E C -1.242 175.310 176.600 -0.080 0.000 0.941 390 E CA -0.706 55.648 56.400 -0.076 0.000 0.784 390 E CB 2.485 32.139 29.700 -0.077 0.000 1.115 390 E HN 0.493 nan 8.360 nan 0.000 0.399 391 I N 4.173 124.718 120.570 -0.041 0.000 2.502 391 I HA 0.313 4.483 4.170 -0.000 0.000 0.276 391 I C -0.549 175.561 176.117 -0.012 0.000 1.057 391 I CA -0.059 61.224 61.300 -0.027 0.000 1.163 391 I CB 0.811 38.811 38.000 0.001 0.000 1.288 391 I HN 0.439 nan 8.210 nan 0.000 0.479 392 I N 5.061 125.622 120.570 -0.015 0.000 2.562 392 I HA 0.420 4.590 4.170 -0.000 0.000 0.301 392 I C -0.013 176.121 176.117 0.030 0.000 1.003 392 I CA -0.444 60.862 61.300 0.010 0.000 1.127 392 I CB 1.044 39.053 38.000 0.015 0.000 1.304 392 I HN 0.680 nan 8.210 nan 0.000 0.446 393 N N 3.038 121.759 118.700 0.036 0.000 2.714 393 N HA -0.199 4.541 4.740 -0.000 0.000 0.252 393 N C -1.054 174.474 175.510 0.030 0.000 1.014 393 N CA 0.802 53.876 53.050 0.041 0.000 0.735 393 N CB -0.856 37.669 38.487 0.064 0.000 0.924 393 N HN 0.476 nan 8.380 nan 0.000 0.540 394 S N -0.410 115.303 115.700 0.022 0.000 2.715 394 S HA 0.708 5.178 4.470 -0.000 0.000 0.307 394 S C -0.122 174.490 174.600 0.019 0.000 1.119 394 S CA -0.859 57.351 58.200 0.016 0.000 0.937 394 S CB 2.235 65.443 63.200 0.014 0.000 1.150 394 S HN 0.191 nan 8.310 nan 0.000 0.521 395 K N 1.446 121.857 120.400 0.018 0.000 2.507 395 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 395 K C -1.832 174.787 176.600 0.032 0.000 0.943 395 K CA -0.406 55.896 56.287 0.024 0.000 0.794 395 K CB 1.101 33.611 32.500 0.015 0.000 1.188 395 K HN 0.536 nan 8.250 nan 0.000 0.428 396 D N 1.103 121.534 120.400 0.052 0.000 2.927 396 D HA -0.148 4.492 4.640 -0.000 0.000 0.236 396 D C -0.906 175.434 176.300 0.066 0.000 1.163 396 D CA 0.729 54.772 54.000 0.071 0.000 0.801 396 D CB -0.926 39.900 40.800 0.043 0.000 0.975 396 D HN 0.068 nan 8.370 nan 0.000 0.413 397 V N 1.026 120.993 119.914 0.088 0.000 2.483 397 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 397 V C 0.616 176.785 176.094 0.124 0.000 1.035 397 V CA -0.568 61.778 62.300 0.077 0.000 0.896 397 V CB 2.408 34.266 31.823 0.057 0.000 0.986 397 V HN 0.172 nan 8.190 nan 0.000 0.447 398 K N 3.812 124.274 120.400 0.103 0.000 2.413 398 K HA 0.730 5.050 4.320 -0.000 0.000 0.257 398 K C -1.742 174.938 176.600 0.134 0.000 0.946 398 K CA -0.402 55.973 56.287 0.148 0.000 0.823 398 K CB 1.917 34.467 32.500 0.084 0.000 1.109 398 K HN 0.497 nan 8.250 nan 0.000 0.427 399 V N 3.446 123.477 119.914 0.194 0.000 2.604 399 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 399 V C -0.824 175.390 176.094 0.200 0.000 1.043 399 V CA -0.883 61.539 62.300 0.204 0.000 0.888 399 V CB 1.517 33.480 31.823 0.233 0.000 0.995 399 V HN 0.875 nan 8.190 nan 0.000 0.429 400 Q N 2.821 122.679 119.800 0.097 0.000 2.305 400 Q HA 0.715 5.055 4.340 -0.000 0.000 0.271 400 Q C -1.853 173.917 176.000 -0.383 0.000 1.046 400 Q CA -0.614 55.149 55.803 -0.067 0.000 0.798 400 Q CB 2.477 31.101 28.738 -0.190 0.000 1.286 400 Q HN 0.635 nan 8.270 nan 0.000 0.435 401 V N 3.766 123.430 119.914 -0.417 0.000 2.394 401 V HA 0.310 4.430 4.120 -0.000 0.000 0.282 401 V C 0.538 176.428 176.094 -0.340 0.000 1.031 401 V CA -0.772 61.095 62.300 -0.722 0.000 0.881 401 V CB 1.244 32.808 31.823 -0.432 0.000 0.982 401 V HN 0.984 nan 8.190 nan 0.000 0.451 402 M N 2.611 122.013 119.600 -0.331 0.000 2.357 402 M HA 0.223 4.703 4.480 -0.000 0.000 0.266 402 M C 1.500 177.743 176.300 -0.096 0.000 1.095 402 M CA 1.452 56.666 55.300 -0.144 0.000 1.156 402 M CB -0.682 31.849 32.600 -0.116 0.000 1.365 402 M HN 0.854 nan 8.290 nan 0.000 0.447 403 G N -0.313 108.416 108.800 -0.118 0.000 3.198 403 G HA2 0.211 4.171 3.960 -0.000 0.000 0.203 403 G HA3 0.211 4.171 3.960 -0.000 0.000 0.203 403 G C -0.304 174.580 174.900 -0.028 0.000 1.950 403 G CA -0.226 44.845 45.100 -0.048 0.000 0.798 403 G HN 0.236 nan 8.290 nan 0.000 0.720 404 K N -0.700 119.709 120.400 0.014 0.000 2.324 404 K HA 0.613 4.933 4.320 -0.000 0.000 0.253 404 K C -2.060 174.612 176.600 0.119 0.000 0.932 404 K CA -0.596 55.721 56.287 0.051 0.000 0.799 404 K CB 2.501 35.029 32.500 0.047 0.000 1.154 404 K HN 0.259 nan 8.250 nan 0.000 0.425 405 V N 6.349 126.342 119.914 0.131 0.000 2.668 405 V HA 0.336 4.456 4.120 -0.000 0.000 0.304 405 V C -2.301 173.861 176.094 0.113 0.000 1.071 405 V CA -1.947 60.464 62.300 0.185 0.000 0.894 405 V CB 2.025 34.050 31.823 0.337 0.000 1.008 405 V HN 0.762 nan 8.190 nan 0.000 0.425 406 P HA 0.027 nan 4.420 nan 0.000 0.214 406 P C 0.360 177.691 177.300 0.051 0.000 1.162 406 P CA 1.415 64.549 63.100 0.056 0.000 0.879 406 P CB 0.104 31.830 31.700 0.042 0.000 0.786 407 T N -2.354 112.231 114.554 0.051 0.000 2.933 407 T HA 0.595 4.945 4.350 -0.000 0.000 0.305 407 T C -1.289 173.438 174.700 0.045 0.000 1.092 407 T CA -0.843 61.282 62.100 0.041 0.000 1.008 407 T CB 0.865 69.747 68.868 0.023 0.000 1.102 407 T HN -0.204 nan 8.240 nan 0.000 0.469 408 I N 3.524 124.122 120.570 0.047 0.000 2.411 408 I HA 0.396 4.566 4.170 -0.000 0.000 0.284 408 I C 0.057 176.190 176.117 0.026 0.000 1.012 408 I CA -0.818 60.510 61.300 0.046 0.000 1.119 408 I CB 1.867 39.915 38.000 0.080 0.000 1.261 408 I HN 0.751 nan 8.210 nan 0.000 0.448 409 S N 8.010 123.716 115.700 0.010 0.000 2.429 409 S HA 0.632 5.102 4.470 -0.000 0.000 0.302 409 S C -0.638 173.965 174.600 0.004 0.000 1.115 409 S CA -0.493 57.710 58.200 0.005 0.000 1.095 409 S CB 0.503 63.702 63.200 -0.002 0.000 0.987 409 S HN 0.459 nan 8.310 nan 0.000 0.474 410 I N 4.883 125.459 120.570 0.011 0.000 2.330 410 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 410 I C -0.158 175.967 176.117 0.013 0.000 1.001 410 I CA -0.599 60.708 61.300 0.013 0.000 1.193 410 I CB 1.377 39.387 38.000 0.017 0.000 1.345 410 I HN 0.558 nan 8.210 nan 0.000 0.461 411 N N 5.593 124.301 118.700 0.012 0.000 2.295 411 N HA 0.314 5.054 4.740 -0.000 0.000 0.293 411 N C -0.642 174.880 175.510 0.020 0.000 1.040 411 N CA -0.736 52.323 53.050 0.015 0.000 0.840 411 N CB 1.415 39.909 38.487 0.012 0.000 1.468 411 N HN 0.388 nan 8.380 nan 0.000 0.478 412 K N 0.341 120.756 120.400 0.024 0.000 3.012 412 K HA -0.163 4.157 4.320 -0.000 0.000 0.259 412 K C -0.825 175.791 176.600 0.026 0.000 0.989 412 K CA 0.913 57.216 56.287 0.026 0.000 0.728 412 K CB -1.605 30.912 32.500 0.028 0.000 1.260 412 K HN 0.551 nan 8.250 nan 0.000 0.480 413 T N 0.680 115.248 114.554 0.024 0.000 2.841 413 T HA 0.232 4.582 4.350 -0.000 0.000 0.283 413 T C -0.633 174.080 174.700 0.023 0.000 1.000 413 T CA -0.804 61.310 62.100 0.023 0.000 0.977 413 T CB 1.444 70.325 68.868 0.022 0.000 0.979 413 T HN 0.023 nan 8.240 nan 0.000 0.446 414 D N 2.291 122.705 120.400 0.024 0.000 2.441 414 D HA 0.487 5.127 4.640 -0.000 0.000 0.231 414 D C 0.393 176.711 176.300 0.031 0.000 1.073 414 D CA 0.161 54.175 54.000 0.023 0.000 0.850 414 D CB 1.392 42.205 40.800 0.022 0.000 1.062 414 D HN 0.983 nan 8.370 nan 0.000 0.524 415 G N 1.783 110.598 108.800 0.024 0.000 3.081 415 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.603 415 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.603 415 G C -0.488 174.458 174.900 0.078 0.000 1.106 415 G CA -0.601 44.531 45.100 0.052 0.000 1.001 415 G HN 0.626 nan 8.290 nan 0.000 0.445 416 C N 5.145 124.448 119.300 0.005 0.000 2.701 416 C HA 0.760 5.220 4.460 -0.000 0.000 0.336 416 C C -0.289 174.642 174.990 -0.099 0.000 1.123 416 C CA -0.827 58.221 59.018 0.049 0.000 1.326 416 C CB 0.994 28.745 27.740 0.019 0.000 1.833 416 C HN 0.819 nan 8.230 nan 0.000 0.473 417 H N 4.013 123.089 119.070 0.010 0.000 2.708 417 H HA 0.549 5.105 4.556 -0.000 0.000 0.320 417 H C -0.060 175.250 175.328 -0.030 0.000 0.991 417 H CA -0.147 55.869 56.048 -0.052 0.000 1.243 417 H CB 1.750 31.480 29.762 -0.055 0.000 1.446 417 H HN 0.838 nan 8.280 nan 0.000 0.502 418 A N 4.567 127.378 122.820 -0.014 0.000 2.253 418 A HA 0.347 4.667 4.320 -0.000 0.000 0.316 418 A C -1.045 176.500 177.584 -0.065 0.000 1.327 418 A CA -0.530 51.528 52.037 0.035 0.000 0.917 418 A CB -0.141 18.886 19.000 0.045 0.000 1.162 418 A HN 0.565 nan 8.150 nan 0.000 0.535 419 Y N 3.019 123.277 120.300 -0.069 0.000 2.383 419 Y HA 0.404 4.954 4.550 -0.000 0.000 0.344 419 Y C 0.553 176.429 175.900 -0.041 0.000 0.986 419 Y CA 0.088 58.072 58.100 -0.192 0.000 1.175 419 Y CB 0.720 38.896 38.460 -0.473 0.000 1.152 419 Y HN 0.543 nan 8.280 nan 0.000 0.511 420 L N 2.192 123.536 121.223 0.203 0.000 2.657 420 L HA 0.657 4.997 4.340 -0.000 0.000 0.240 420 L C 0.336 177.358 176.870 0.254 0.000 1.151 420 L CA -0.831 54.116 54.840 0.177 0.000 0.831 420 L CB 1.213 43.354 42.059 0.137 0.000 1.539 420 L HN 0.626 nan 8.230 nan 0.000 0.511 421 S N -1.827 113.959 115.700 0.143 0.000 2.651 421 S HA 0.383 4.853 4.470 -0.000 0.000 0.279 421 S C 0.151 174.788 174.600 0.062 0.000 1.148 421 S CA -0.852 57.417 58.200 0.115 0.000 0.837 421 S CB 1.829 65.061 63.200 0.054 0.000 1.138 421 S HN 0.346 nan 8.310 nan 0.000 0.478 422 K N 1.200 121.620 120.400 0.033 0.000 2.281 422 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 422 K C 0.739 177.347 176.600 0.014 0.000 1.046 422 K CA 1.120 57.415 56.287 0.013 0.000 0.938 422 K CB -0.754 31.745 32.500 -0.002 0.000 0.737 422 K HN 0.587 nan 8.250 nan 0.000 0.458 423 N N -0.052 118.658 118.700 0.016 0.000 2.230 423 N HA -0.001 4.739 4.740 -0.000 0.000 0.202 423 N C 0.040 175.563 175.510 0.021 0.000 1.119 423 N CA 0.297 53.356 53.050 0.015 0.000 0.851 423 N CB 0.693 39.186 38.487 0.010 0.000 0.990 423 N HN 0.110 nan 8.380 nan 0.000 0.497 424 S N -0.625 115.091 115.700 0.028 0.000 2.977 424 S HA 0.197 4.667 4.470 -0.000 0.000 0.250 424 S C 0.876 175.499 174.600 0.038 0.000 1.005 424 S CA -0.374 57.848 58.200 0.036 0.000 1.081 424 S CB -0.150 63.075 63.200 0.042 0.000 1.018 424 S HN -0.111 nan 8.310 nan 0.000 0.539 425 L N 2.895 124.135 121.223 0.029 0.000 2.456 425 L HA 0.116 4.455 4.340 -0.000 0.000 0.224 425 L C 1.412 178.288 176.870 0.009 0.000 1.148 425 L CA 1.506 56.358 54.840 0.020 0.000 0.825 425 L CB -0.663 41.401 42.059 0.009 0.000 0.937 425 L HN 0.587 nan 8.230 nan 0.000 0.450 426 D N -3.068 117.340 120.400 0.014 0.000 2.325 426 D HA -0.030 4.610 4.640 -0.000 0.000 0.225 426 D C 0.914 177.225 176.300 0.018 0.000 1.096 426 D CA -0.288 53.718 54.000 0.010 0.000 0.844 426 D CB -1.088 39.718 40.800 0.011 0.000 0.925 426 D HN 0.145 nan 8.370 nan 0.000 0.513 427 C N 0.983 120.300 119.300 0.028 0.000 2.676 427 C HA 0.256 4.716 4.460 -0.000 0.000 0.416 427 C C 0.436 175.443 174.990 0.028 0.000 1.299 427 C CA -0.394 58.648 59.018 0.039 0.000 2.048 427 C CB -0.349 27.427 27.740 0.059 0.000 2.713 427 C HN 0.424 nan 8.230 nan 0.000 0.624 428 E N 4.309 124.527 120.200 0.029 0.000 2.151 428 E HA 0.445 4.795 4.350 -0.000 0.000 0.275 428 E C -0.820 175.794 176.600 0.025 0.000 0.936 428 E CA -0.560 55.852 56.400 0.020 0.000 0.777 428 E CB 0.728 30.438 29.700 0.016 0.000 1.108 428 E HN 0.657 nan 8.360 nan 0.000 0.401 429 I N 5.744 126.327 120.570 0.021 0.000 2.310 429 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 429 I C -0.287 175.842 176.117 0.020 0.000 1.073 429 I CA -0.637 60.678 61.300 0.024 0.000 1.216 429 I CB 0.659 38.674 38.000 0.024 0.000 1.415 429 I HN 0.301 nan 8.210 nan 0.000 0.480 430 V N 6.079 126.003 119.914 0.016 0.000 2.461 430 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 430 V C 0.630 176.731 176.094 0.012 0.000 1.047 430 V CA -0.092 62.213 62.300 0.008 0.000 0.955 430 V CB 1.206 33.031 31.823 0.002 0.000 0.988 430 V HN 0.893 nan 8.190 nan 0.000 0.471 431 S N 3.073 118.781 115.700 0.013 0.000 2.570 431 S HA 0.981 5.451 4.470 -0.000 0.000 0.286 431 S C -0.583 174.024 174.600 0.011 0.000 1.099 431 S CA -0.491 57.724 58.200 0.024 0.000 0.913 431 S CB 2.361 65.593 63.200 0.054 0.000 1.085 431 S HN 1.484 nan 8.310 nan 0.000 0.480 432 A N 1.107 123.940 122.820 0.021 0.000 2.565 432 A HA 0.721 5.041 4.320 -0.000 0.000 0.298 432 A C -0.119 177.483 177.584 0.030 0.000 1.062 432 A CA -0.918 51.126 52.037 0.012 0.000 0.723 432 A CB 0.516 19.511 19.000 -0.009 0.000 1.282 432 A HN 0.873 nan 8.150 nan 0.000 0.400 433 K N 0.063 120.488 120.400 0.042 0.000 2.960 433 K HA -0.168 4.152 4.320 -0.000 0.000 0.259 433 K C 0.177 176.804 176.600 0.046 0.000 1.025 433 K CA 1.511 57.825 56.287 0.045 0.000 0.756 433 K CB -1.486 31.033 32.500 0.031 0.000 1.221 433 K HN 0.744 nan 8.250 nan 0.000 0.483 434 S N -0.421 115.312 115.700 0.055 0.000 2.648 434 S HA 0.628 5.098 4.470 -0.000 0.000 0.305 434 S C -0.154 174.472 174.600 0.043 0.000 1.094 434 S CA -0.489 57.737 58.200 0.042 0.000 0.983 434 S CB 2.232 65.453 63.200 0.035 0.000 1.101 434 S HN 0.373 nan 8.310 nan 0.000 0.514 435 S N -0.248 115.467 115.700 0.024 0.000 2.697 435 S HA 0.607 5.077 4.470 -0.000 0.000 0.289 435 S C -0.950 173.644 174.600 -0.010 0.000 1.149 435 S CA -0.833 57.373 58.200 0.010 0.000 0.850 435 S CB 0.579 63.785 63.200 0.011 0.000 1.151 435 S HN 0.668 nan 8.310 nan 0.000 0.491 436 E N -0.152 120.033 120.200 -0.025 0.000 2.199 436 E HA -0.208 4.142 4.350 -0.000 0.000 0.208 436 E C -0.794 175.734 176.600 -0.120 0.000 1.310 436 E CA 0.840 57.208 56.400 -0.053 0.000 0.709 436 E CB -1.527 28.162 29.700 -0.019 0.000 1.127 436 E HN 0.587 nan 8.360 nan 0.000 0.354 437 M N 0.791 120.322 119.600 -0.114 0.000 2.300 437 M HA 0.404 4.884 4.480 -0.000 0.000 0.348 437 M C -0.096 176.089 176.300 -0.192 0.000 1.151 437 M CA -0.224 54.983 55.300 -0.155 0.000 1.046 437 M CB 1.510 34.071 32.600 -0.064 0.000 1.647 437 M HN 0.056 nan 8.290 nan 0.000 0.451 438 N N 0.710 119.235 118.700 -0.292 0.000 2.235 438 N HA 0.608 5.348 4.740 -0.000 0.000 0.293 438 N C -1.718 173.706 175.510 -0.143 0.000 1.083 438 N CA -0.744 52.176 53.050 -0.216 0.000 0.801 438 N CB 2.595 40.896 38.487 -0.311 0.000 1.559 438 N HN 0.256 nan 8.380 nan 0.000 0.472 439 V N 2.391 122.289 119.914 -0.027 0.000 2.357 439 V HA 0.358 4.478 4.120 -0.000 0.000 0.284 439 V C -0.654 175.472 176.094 0.054 0.000 1.018 439 V CA -0.734 61.569 62.300 0.006 0.000 0.841 439 V CB 1.101 32.959 31.823 0.059 0.000 0.991 439 V HN 0.504 nan 8.190 nan 0.000 0.437 440 L N 6.003 127.164 121.223 -0.103 0.000 2.265 440 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 440 L C -0.136 176.917 176.870 0.306 0.000 1.058 440 L CA -0.182 54.633 54.840 -0.042 0.000 0.809 440 L CB 1.365 43.015 42.059 -0.681 0.000 1.179 440 L HN 0.416 nan 8.230 nan 0.000 0.429 441 I N 6.474 127.303 120.570 0.431 0.000 2.331 441 I HA 0.327 4.496 4.170 -0.000 0.000 0.292 441 I C -1.883 174.387 176.117 0.255 0.000 0.998 441 I CA -2.451 59.066 61.300 0.362 0.000 1.267 441 I CB 1.540 39.730 38.000 0.317 0.000 1.386 441 I HN 0.247 nan 8.210 nan 0.000 0.476 442 P HA 0.194 nan 4.420 nan 0.000 0.274 442 P C -0.496 176.662 177.300 -0.237 0.000 1.231 442 P CA -0.004 62.829 63.100 -0.445 0.000 0.790 442 P CB 0.828 32.353 31.700 -0.291 0.000 0.951 443 T N -2.213 112.158 114.554 -0.304 0.000 2.909 443 T HA 0.253 4.603 4.350 -0.000 0.000 0.299 443 T C -0.093 174.520 174.700 -0.145 0.000 1.073 443 T CA -1.004 61.005 62.100 -0.151 0.000 0.999 443 T CB 0.970 69.780 68.868 -0.097 0.000 1.098 443 T HN 0.351 nan 8.240 nan 0.000 0.477 444 E N 1.345 121.493 120.200 -0.087 0.000 2.786 444 E HA 0.261 4.611 4.350 -0.000 0.000 0.229 444 E C 0.990 177.549 176.600 -0.069 0.000 1.181 444 E CA 0.772 57.131 56.400 -0.069 0.000 0.945 444 E CB -0.902 28.772 29.700 -0.043 0.000 1.004 444 E HN 1.246 nan 8.360 nan 0.000 0.515 445 G N 1.734 110.484 108.800 -0.082 0.000 2.363 445 G HA2 0.055 4.015 3.960 -0.000 0.000 0.213 445 G HA3 0.055 4.015 3.960 -0.000 0.000 0.213 445 G C 0.690 175.545 174.900 -0.075 0.000 1.028 445 G CA -0.038 45.023 45.100 -0.065 0.000 0.822 445 G HN 0.945 nan 8.290 nan 0.000 0.536 446 G N -0.087 108.645 108.800 -0.114 0.000 2.225 446 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.267 446 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.267 446 G C -0.035 174.799 174.900 -0.109 0.000 1.024 446 G CA 0.854 45.894 45.100 -0.100 0.000 0.784 446 G HN 0.846 nan 8.290 nan 0.000 0.507 447 D N -1.030 119.237 120.400 -0.222 0.000 2.340 447 D HA 0.739 5.379 4.640 -0.000 0.000 0.243 447 D C -0.381 175.677 176.300 -0.403 0.000 0.988 447 D CA -0.418 53.505 54.000 -0.130 0.000 0.959 447 D CB 1.420 42.188 40.800 -0.052 0.000 1.226 447 D HN 0.024 nan 8.370 nan 0.000 0.509 448 F N 0.003 119.999 119.950 0.077 0.000 2.576 448 F HA 0.301 4.828 4.527 -0.000 0.000 0.313 448 F C 0.332 176.140 175.800 0.014 0.000 1.078 448 F CA -0.795 57.252 58.000 0.078 0.000 0.921 448 F CB 1.857 40.937 39.000 0.135 0.000 1.232 448 F HN 0.042 nan 8.300 nan 0.000 0.459 449 N N 0.963 119.763 118.700 0.166 0.000 2.405 449 N HA 0.277 5.017 4.740 -0.000 0.000 0.299 449 N C -1.340 174.069 175.510 -0.168 0.000 1.075 449 N CA -0.791 52.233 53.050 -0.043 0.000 0.884 449 N CB 1.593 40.088 38.487 0.013 0.000 1.194 449 N HN 0.593 nan 8.380 nan 0.000 0.491 450 E N 1.956 121.911 120.200 -0.408 0.000 2.191 450 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 450 E C -1.483 174.702 176.600 -0.692 0.000 0.972 450 E CA -0.477 55.710 56.400 -0.355 0.000 0.804 450 E CB 0.844 30.435 29.700 -0.182 0.000 1.110 450 E HN 0.344 nan 8.360 nan 0.000 0.394 451 F N 4.732 124.662 119.950 -0.033 0.000 2.539 451 F HA 0.350 4.877 4.527 -0.000 0.000 0.318 451 F C -2.195 173.571 175.800 -0.055 0.000 1.135 451 F CA -2.135 55.845 58.000 -0.033 0.000 0.915 451 F CB 1.944 40.932 39.000 -0.021 0.000 1.176 451 F HN 0.261 nan 8.300 nan 0.000 0.440 452 P HA 0.213 nan 4.420 nan 0.000 0.292 452 P C -0.722 176.597 177.300 0.032 0.000 1.287 452 P CA -0.306 62.803 63.100 0.015 0.000 0.800 452 P CB 2.026 33.717 31.700 -0.015 0.000 0.945 453 V N 3.904 123.823 119.914 0.009 0.000 2.546 453 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 453 V C -2.490 173.608 176.094 0.007 0.000 1.050 453 V CA -2.525 59.788 62.300 0.023 0.000 0.981 453 V CB 0.274 32.113 31.823 0.028 0.000 0.990 453 V HN 0.371 nan 8.190 nan 0.000 0.474 454 P HA 0.140 nan 4.420 nan 0.000 0.264 454 P C 0.006 177.257 177.300 -0.080 0.000 1.183 454 P CA 0.317 63.365 63.100 -0.088 0.000 0.763 454 P CB 0.254 31.894 31.700 -0.101 0.000 0.807 455 E N 1.216 121.279 120.200 -0.227 0.000 2.641 455 E HA 0.063 4.413 4.350 -0.000 0.000 0.224 455 E C 0.123 176.539 176.600 -0.308 0.000 0.951 455 E CA -0.254 56.082 56.400 -0.107 0.000 1.102 455 E CB 0.563 30.250 29.700 -0.022 0.000 1.091 455 E HN 0.444 nan 8.360 nan 0.000 0.507 456 Q N 0.481 119.825 119.800 -0.761 0.000 2.377 456 Q HA 0.517 4.857 4.340 -0.000 0.000 0.271 456 Q C -1.748 173.519 176.000 -1.222 0.000 1.077 456 Q CA -0.752 54.656 55.803 -0.659 0.000 0.820 456 Q CB 1.475 30.035 28.738 -0.296 0.000 1.347 456 Q HN 0.035 nan 8.270 nan 0.000 0.444 457 F N 1.626 121.582 119.950 0.009 0.000 2.578 457 F HA 0.408 4.935 4.527 -0.000 0.000 0.311 457 F C -0.320 175.489 175.800 0.015 0.000 1.094 457 F CA -0.978 57.029 58.000 0.012 0.000 0.923 457 F CB 1.570 40.577 39.000 0.012 0.000 1.230 457 F HN 0.282 nan 8.300 nan 0.000 0.450 458 K N 2.191 122.682 120.400 0.151 0.000 2.240 458 K HA 0.568 4.888 4.320 -0.000 0.000 0.271 458 K C -1.303 175.365 176.600 0.114 0.000 1.018 458 K CA -0.044 56.304 56.287 0.100 0.000 0.874 458 K CB 1.486 34.020 32.500 0.056 0.000 1.098 458 K HN 0.773 nan 8.250 nan 0.000 0.458 459 T N 4.675 119.291 114.554 0.103 0.000 2.829 459 T HA 0.517 4.867 4.350 -0.000 0.000 0.280 459 T C -1.018 173.742 174.700 0.099 0.000 0.999 459 T CA -0.635 61.524 62.100 0.099 0.000 0.983 459 T CB 0.950 69.877 68.868 0.099 0.000 0.968 459 T HN 0.411 nan 8.240 nan 0.000 0.446 460 L N 1.948 123.234 121.223 0.105 0.000 2.371 460 L HA 0.541 4.881 4.340 -0.000 0.000 0.262 460 L C -0.991 175.990 176.870 0.185 0.000 1.006 460 L CA -1.021 53.893 54.840 0.124 0.000 0.818 460 L CB 1.961 44.064 42.059 0.073 0.000 1.354 460 L HN 0.735 nan 8.230 nan 0.000 0.415 461 W N 3.153 124.459 121.300 0.011 0.000 2.338 461 W HA 0.168 4.828 4.660 0.000 0.000 0.307 461 W C 0.167 176.690 176.519 0.007 0.000 1.167 461 W CA -0.380 56.970 57.345 0.008 0.000 1.208 461 W CB 1.617 31.081 29.460 0.007 0.000 1.228 461 W HN 0.646 nan 8.180 nan 0.000 0.499 462 N N 2.516 120.694 118.700 -0.869 0.000 2.250 462 N HA 0.031 4.771 4.740 -0.000 0.000 0.181 462 N C 1.590 176.553 175.510 -0.912 0.000 1.017 462 N CA 2.154 54.747 53.050 -0.763 0.000 0.866 462 N CB 0.018 38.134 38.487 -0.618 0.000 0.985 462 N HN 0.801 nan 8.380 nan 0.000 0.429 463 G N -1.613 106.129 108.800 -1.765 0.000 2.192 463 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.193 463 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.193 463 G C 0.776 175.362 174.900 -0.524 0.000 0.999 463 G CA 0.325 45.016 45.100 -0.682 0.000 0.659 463 G HN 0.299 nan 8.290 nan 0.000 0.503 464 Q N -0.634 118.591 119.800 -0.957 0.000 2.445 464 Q HA 0.218 4.558 4.340 -0.000 0.000 0.257 464 Q C 1.037 176.740 176.000 -0.496 0.000 0.806 464 Q CA 1.379 56.903 55.803 -0.465 0.000 0.987 464 Q CB 1.146 29.715 28.738 -0.282 0.000 1.248 464 Q HN 0.772 nan 8.270 nan 0.000 0.542 465 K N -0.475 119.426 120.400 -0.831 0.000 2.580 465 K HA 0.361 4.681 4.320 -0.000 0.000 0.288 465 K C -1.299 175.204 176.600 -0.162 0.000 1.041 465 K CA -0.603 55.529 56.287 -0.258 0.000 0.855 465 K CB 0.403 32.852 32.500 -0.085 0.000 1.543 465 K HN -0.018 nan 8.250 nan 0.000 0.388 466 L N 1.761 123.076 121.223 0.152 0.000 2.312 466 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 466 L C -0.188 176.713 176.870 0.053 0.000 1.070 466 L CA -1.230 53.715 54.840 0.175 0.000 0.805 466 L CB 1.609 43.792 42.059 0.206 0.000 1.174 466 L HN 0.456 nan 8.230 nan 0.000 0.434 467 V N -0.512 119.424 119.914 0.038 0.000 2.349 467 V HA 0.456 4.576 4.120 -0.000 0.000 0.284 467 V C -0.023 176.096 176.094 0.042 0.000 1.014 467 V CA -0.437 61.871 62.300 0.015 0.000 0.826 467 V CB 0.912 32.724 31.823 -0.018 0.000 1.009 467 V HN 0.704 nan 8.190 nan 0.000 0.431 468 T N 3.665 118.246 114.554 0.044 0.000 2.806 468 T HA 0.521 4.871 4.350 -0.000 0.000 0.290 468 T C 0.221 174.971 174.700 0.085 0.000 0.966 468 T CA 0.014 62.155 62.100 0.069 0.000 1.060 468 T CB 1.416 70.313 68.868 0.049 0.000 0.927 468 T HN 0.828 nan 8.240 nan 0.000 0.485 469 T N 2.286 116.909 114.554 0.115 0.000 2.918 469 T HA 0.539 4.889 4.350 -0.000 0.000 0.286 469 T C -0.339 174.472 174.700 0.185 0.000 1.026 469 T CA -0.448 61.719 62.100 0.112 0.000 1.031 469 T CB 1.308 70.216 68.868 0.066 0.000 1.046 469 T HN 0.310 nan 8.240 nan 0.000 0.479 470 V N 3.391 123.402 119.914 0.160 0.000 2.439 470 V HA 0.394 4.514 4.120 -0.000 0.000 0.282 470 V C 0.657 176.729 176.094 -0.036 0.000 1.039 470 V CA -0.676 61.706 62.300 0.137 0.000 0.913 470 V CB 1.595 33.526 31.823 0.179 0.000 0.983 470 V HN 1.092 nan 8.190 nan 0.000 0.460 471 T N 1.898 116.340 114.554 -0.188 0.000 2.794 471 T HA 0.402 4.752 4.350 -0.000 0.000 0.304 471 T C -0.156 174.450 174.700 -0.157 0.000 0.973 471 T CA -0.890 61.119 62.100 -0.151 0.000 0.972 471 T CB 0.319 69.085 68.868 -0.170 0.000 0.952 471 T HN 0.693 nan 8.240 nan 0.000 0.509 472 E N 4.058 124.210 120.200 -0.080 0.000 2.414 472 E HA 0.210 4.560 4.350 -0.000 0.000 0.263 472 E C 0.176 176.743 176.600 -0.055 0.000 1.000 472 E CA -0.703 55.665 56.400 -0.053 0.000 0.914 472 E CB 0.060 29.750 29.700 -0.017 0.000 0.948 472 E HN 0.520 nan 8.360 nan 0.000 0.444 473 I N 1.035 121.577 120.570 -0.047 0.000 2.440 473 I HA 0.574 4.744 4.170 -0.000 0.000 0.294 473 I C 0.265 176.373 176.117 -0.015 0.000 0.995 473 I CA -1.015 60.261 61.300 -0.041 0.000 1.306 473 I CB 0.446 38.418 38.000 -0.046 0.000 1.407 473 I HN 0.666 nan 8.210 nan 0.000 0.501 474 A N 3.659 126.467 122.820 -0.019 0.000 2.498 474 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 474 A C 0.191 177.763 177.584 -0.020 0.000 1.075 474 A CA -0.334 51.696 52.037 -0.012 0.000 0.714 474 A CB 1.271 20.266 19.000 -0.009 0.000 1.299 474 A HN 0.839 nan 8.150 nan 0.000 0.407 475 G N 0.000 108.786 108.800 -0.024 0.000 5.446 475 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 475 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 475 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 475 G HN 0.000 nan 8.290 nan 0.000 0.925