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 3cgz_1_B DATA FIRST_RESID 336 DATA SEQUENCE RELHPVAPLL DNLISALNKV YQRKGVNISM DISPEISFVG EQNDFVEVMG DATA SEQUENCE NVLDNACKYC LEFVEISARQ TDDHLHIFVE DDGPGIPHSK RSXXXXXXXX DATA SEQUENCE XXTLRPGQGV GLAVAREITE QYAGQIIASD SLLGGARMEV VFGRQH 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 336 R HA 0.000 nan 4.340 nan 0.000 0.208 336 R C 0.000 176.214 176.300 -0.143 0.000 0.893 336 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 336 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 337 E N 0.585 120.659 120.200 -0.211 0.000 2.331 337 E HA 0.243 4.594 4.350 0.002 0.000 0.263 337 E C -1.886 174.498 176.600 -0.360 0.000 1.224 337 E CA -0.616 55.611 56.400 -0.288 0.000 0.898 337 E CB 0.447 29.916 29.700 -0.385 0.000 1.591 337 E HN 0.016 nan 8.360 nan 0.000 0.463 338 L N 1.979 122.941 121.223 -0.436 0.000 2.620 338 L HA 0.360 4.701 4.340 0.002 0.000 0.261 338 L C -1.654 175.021 176.870 -0.324 0.000 0.978 338 L CA -0.205 54.430 54.840 -0.342 0.000 0.897 338 L CB 1.073 43.019 42.059 -0.189 0.000 1.207 338 L HN 0.522 nan 8.230 nan 0.000 0.425 339 H N 4.401 123.411 119.070 -0.100 0.000 2.705 339 H HA 0.380 4.937 4.556 0.002 0.000 0.291 339 H C -2.312 172.963 175.328 -0.088 0.000 1.085 339 H CA -2.190 53.819 56.048 -0.065 0.000 1.357 339 H CB 0.809 30.562 29.762 -0.014 0.000 1.419 339 H HN 0.300 nan 8.280 nan 0.000 0.462 340 P HA -0.076 nan 4.420 nan 0.000 0.264 340 P C 1.040 178.328 177.300 -0.020 0.000 1.193 340 P CA 0.078 63.181 63.100 0.004 0.000 0.763 340 P CB 1.212 32.922 31.700 0.018 0.000 0.810 341 V N 3.889 123.772 119.914 -0.051 0.000 2.379 341 V HA -0.184 3.938 4.120 0.002 0.000 0.243 341 V C 2.319 178.450 176.094 0.061 0.000 1.035 341 V CA 2.273 64.536 62.300 -0.061 0.000 1.035 341 V CB -1.420 30.354 31.823 -0.082 0.000 0.673 341 V HN 0.624 nan 8.190 nan 0.000 0.457 342 A N 0.848 123.703 122.820 0.058 0.000 1.896 342 A HA -0.235 4.086 4.320 0.002 0.000 0.220 342 A C 0.507 178.130 177.584 0.065 0.000 1.206 342 A CA 2.707 54.785 52.037 0.069 0.000 0.647 342 A CB -2.117 16.915 19.000 0.054 0.000 0.828 342 A HN 0.525 nan 8.150 nan 0.000 0.455 343 P HA -0.138 nan 4.420 nan 0.000 0.215 343 P C 1.468 178.800 177.300 0.054 0.000 1.157 343 P CA 1.022 64.150 63.100 0.045 0.000 0.868 343 P CB -0.185 31.537 31.700 0.037 0.000 0.788 344 L N -1.722 119.543 121.223 0.069 0.000 2.131 344 L HA -0.158 4.183 4.340 0.002 0.000 0.210 344 L C 2.414 179.339 176.870 0.092 0.000 1.092 344 L CA 1.224 56.116 54.840 0.087 0.000 0.759 344 L CB -0.882 41.260 42.059 0.137 0.000 0.903 344 L HN -0.003 nan 8.230 nan 0.000 0.435 345 L N -0.811 120.480 121.223 0.113 0.000 2.109 345 L HA -0.158 4.183 4.340 0.002 0.000 0.207 345 L C 2.258 179.159 176.870 0.051 0.000 1.086 345 L CA 0.764 55.651 54.840 0.079 0.000 0.760 345 L CB -0.600 41.520 42.059 0.101 0.000 0.910 345 L HN 0.249 nan 8.230 nan 0.000 0.437 346 D N 0.329 120.761 120.400 0.053 0.000 2.133 346 D HA -0.257 4.384 4.640 0.002 0.000 0.192 346 D C 1.826 178.146 176.300 0.032 0.000 1.001 346 D CA 1.739 55.764 54.000 0.041 0.000 0.844 346 D CB -0.263 40.560 40.800 0.038 0.000 0.944 346 D HN 0.292 nan 8.370 nan 0.000 0.447 347 N N 0.235 118.952 118.700 0.029 0.000 2.120 347 N HA -0.100 4.641 4.740 0.002 0.000 0.188 347 N C 2.008 177.527 175.510 0.016 0.000 1.024 347 N CA 0.775 53.837 53.050 0.020 0.000 0.852 347 N CB -0.262 38.235 38.487 0.017 0.000 1.003 347 N HN 0.119 nan 8.380 nan 0.000 0.424 348 L N 0.040 121.271 121.223 0.014 0.000 2.046 348 L HA -0.121 4.220 4.340 0.002 0.000 0.208 348 L C 2.215 179.098 176.870 0.022 0.000 1.077 348 L CA 0.877 55.722 54.840 0.008 0.000 0.747 348 L CB -0.445 41.608 42.059 -0.010 0.000 0.896 348 L HN 0.268 nan 8.230 nan 0.000 0.432 349 I N -0.205 120.381 120.570 0.027 0.000 2.099 349 I HA -0.339 3.832 4.170 0.002 0.000 0.239 349 I C 2.883 179.022 176.117 0.037 0.000 1.066 349 I CA 1.758 63.080 61.300 0.036 0.000 1.324 349 I CB -0.425 37.599 38.000 0.039 0.000 1.037 349 I HN 0.375 nan 8.210 nan 0.000 0.401 350 S N 1.487 117.205 115.700 0.029 0.000 2.374 350 S HA -0.246 4.226 4.470 0.002 0.000 0.227 350 S C 2.233 176.845 174.600 0.019 0.000 1.037 350 S CA 1.195 59.409 58.200 0.023 0.000 1.024 350 S CB -0.740 62.470 63.200 0.018 0.000 0.861 350 S HN 0.432 nan 8.310 nan 0.000 0.456 351 A N 1.977 124.807 122.820 0.017 0.000 1.902 351 A HA 0.130 4.451 4.320 0.002 0.000 0.217 351 A C 2.394 179.988 177.584 0.015 0.000 1.181 351 A CA 1.533 53.574 52.037 0.007 0.000 0.623 351 A CB -0.888 18.114 19.000 0.004 0.000 0.818 351 A HN 0.571 nan 8.150 nan 0.000 0.443 352 L N -0.169 121.085 121.223 0.051 0.000 2.141 352 L HA -0.169 4.172 4.340 0.002 0.000 0.209 352 L C 2.078 179.029 176.870 0.134 0.000 1.094 352 L CA 0.877 55.791 54.840 0.123 0.000 0.763 352 L CB -0.638 41.513 42.059 0.153 0.000 0.908 352 L HN 0.383 nan 8.230 nan 0.000 0.437 353 N N 0.101 118.847 118.700 0.077 0.000 2.272 353 N HA -0.153 4.588 4.740 0.002 0.000 0.185 353 N C 1.707 177.234 175.510 0.030 0.000 1.014 353 N CA 1.017 54.103 53.050 0.060 0.000 0.870 353 N CB -0.064 38.444 38.487 0.035 0.000 0.975 353 N HN 0.320 nan 8.380 nan 0.000 0.433 354 K N 0.700 121.099 120.400 -0.001 0.000 2.044 354 K HA 0.085 4.406 4.320 0.002 0.000 0.204 354 K C 2.198 178.740 176.600 -0.096 0.000 1.049 354 K CA 0.363 56.627 56.287 -0.038 0.000 0.945 354 K CB -0.821 31.655 32.500 -0.040 0.000 0.724 354 K HN -0.009 nan 8.250 nan 0.000 0.440 355 V N 0.534 120.350 119.914 -0.164 0.000 2.392 355 V HA -0.226 3.895 4.120 0.002 0.000 0.249 355 V C 1.354 177.103 176.094 -0.574 0.000 1.059 355 V CA 1.669 63.725 62.300 -0.407 0.000 1.051 355 V CB -0.566 30.903 31.823 -0.590 0.000 0.658 355 V HN 0.239 nan 8.190 nan 0.000 0.455 356 Y N -0.136 120.143 120.300 -0.035 0.000 2.681 356 Y HA 0.170 4.721 4.550 0.002 0.000 0.267 356 Y C 2.139 178.013 175.900 -0.044 0.000 1.166 356 Y CA -0.175 57.900 58.100 -0.042 0.000 1.209 356 Y CB -0.253 38.179 38.460 -0.046 0.000 1.161 356 Y HN 0.375 nan 8.280 nan 0.000 0.534 357 Q N 0.374 120.195 119.800 0.035 0.000 2.170 357 Q HA -0.166 4.175 4.340 0.002 0.000 0.203 357 Q C 1.560 177.563 176.000 0.006 0.000 0.976 357 Q CA 1.527 57.340 55.803 0.016 0.000 0.858 357 Q CB -0.169 28.565 28.738 -0.007 0.000 0.907 357 Q HN 0.383 nan 8.270 nan 0.000 0.433 358 R N 0.860 121.361 120.500 0.002 0.000 2.090 358 R HA -0.046 4.295 4.340 0.002 0.000 0.228 358 R C 2.254 178.559 176.300 0.008 0.000 1.110 358 R CA 1.442 57.541 56.100 -0.002 0.000 0.973 358 R CB -0.275 30.018 30.300 -0.012 0.000 0.869 358 R HN 0.279 nan 8.270 nan 0.000 0.440 359 K N 0.321 120.743 120.400 0.038 0.000 2.283 359 K HA -0.099 4.223 4.320 0.002 0.000 0.202 359 K C 0.680 177.272 176.600 -0.013 0.000 1.048 359 K CA 1.284 57.589 56.287 0.030 0.000 0.948 359 K CB 0.111 32.659 32.500 0.081 0.000 0.742 359 K HN 0.346 nan 8.250 nan 0.000 0.458 360 G N 0.461 109.251 108.800 -0.017 0.000 2.142 360 G HA2 -0.183 3.778 3.960 0.002 0.000 0.225 360 G HA3 -0.183 3.778 3.960 0.002 0.000 0.225 360 G C -0.230 174.598 174.900 -0.120 0.000 1.015 360 G CA 0.069 45.130 45.100 -0.065 0.000 0.716 360 G HN 0.158 nan 8.290 nan 0.000 0.508 361 V N 1.083 120.954 119.914 -0.073 0.000 2.521 361 V HA 0.230 4.351 4.120 0.002 0.000 0.286 361 V C 0.879 176.908 176.094 -0.108 0.000 1.034 361 V CA 0.194 62.427 62.300 -0.112 0.000 1.045 361 V CB 1.443 33.230 31.823 -0.060 0.000 0.974 361 V HN 0.517 nan 8.190 nan 0.000 0.480 362 N N 5.620 124.210 118.700 -0.184 0.000 2.501 362 N HA 0.414 5.155 4.740 0.002 0.000 0.245 362 N C -0.903 174.625 175.510 0.031 0.000 0.974 362 N CA -0.644 52.353 53.050 -0.089 0.000 0.941 362 N CB 0.778 39.169 38.487 -0.158 0.000 1.122 362 N HN 0.603 nan 8.380 nan 0.000 0.507 363 I N 2.039 122.637 120.570 0.047 0.000 2.331 363 I HA 0.131 4.302 4.170 0.002 0.000 0.292 363 I C 0.331 176.499 176.117 0.086 0.000 0.998 363 I CA -0.382 60.959 61.300 0.069 0.000 1.267 363 I CB 1.570 39.600 38.000 0.050 0.000 1.386 363 I HN 0.375 nan 8.210 nan 0.000 0.476 364 S N 7.986 123.748 115.700 0.103 0.000 2.503 364 S HA 0.751 5.222 4.470 0.002 0.000 0.301 364 S C -0.753 173.894 174.600 0.079 0.000 1.087 364 S CA -0.723 57.533 58.200 0.093 0.000 1.042 364 S CB 1.337 64.600 63.200 0.106 0.000 1.043 364 S HN 0.641 nan 8.310 nan 0.000 0.489 365 M N 3.709 123.351 119.600 0.070 0.000 2.386 365 M HA 0.533 5.014 4.480 0.002 0.000 0.293 365 M C -2.195 174.145 176.300 0.066 0.000 1.120 365 M CA -0.316 55.028 55.300 0.072 0.000 0.909 365 M CB 1.745 34.388 32.600 0.071 0.000 1.661 365 M HN 0.525 nan 8.290 nan 0.000 0.452 366 D N 6.819 127.262 120.400 0.071 0.000 2.330 366 D HA 0.491 5.132 4.640 0.002 0.000 0.249 366 D C -1.204 175.141 176.300 0.076 0.000 1.306 366 D CA 0.134 54.172 54.000 0.063 0.000 0.956 366 D CB 1.179 42.009 40.800 0.050 0.000 1.261 366 D HN 0.568 nan 8.370 nan 0.000 0.544 367 I N 1.046 121.661 120.570 0.075 0.000 2.569 367 I HA 0.182 4.353 4.170 0.002 0.000 0.290 367 I C 0.553 176.709 176.117 0.065 0.000 1.088 367 I CA -0.887 60.463 61.300 0.084 0.000 1.047 367 I CB 2.103 40.163 38.000 0.100 0.000 1.237 367 I HN 0.093 nan 8.210 nan 0.000 0.421 368 S N 4.705 120.441 115.700 0.061 0.000 2.573 368 S HA 0.172 4.643 4.470 0.002 0.000 0.277 368 S C -1.985 172.640 174.600 0.042 0.000 1.346 368 S CA -0.743 57.486 58.200 0.047 0.000 1.034 368 S CB 0.478 63.705 63.200 0.045 0.000 0.879 368 S HN 0.441 nan 8.310 nan 0.000 0.528 369 P HA -0.105 nan 4.420 nan 0.000 0.222 369 P C 1.445 178.757 177.300 0.019 0.000 1.147 369 P CA 0.939 64.054 63.100 0.026 0.000 0.790 369 P CB -0.011 31.701 31.700 0.021 0.000 0.780 370 E N -0.421 119.792 120.200 0.021 0.000 2.285 370 E HA -0.065 4.286 4.350 0.002 0.000 0.194 370 E C 0.675 177.283 176.600 0.015 0.000 0.997 370 E CA 0.471 56.880 56.400 0.015 0.000 0.845 370 E CB -0.546 29.165 29.700 0.018 0.000 0.782 370 E HN 0.156 nan 8.360 nan 0.000 0.491 371 I N 3.084 123.670 120.570 0.028 0.000 2.742 371 I HA -0.027 4.144 4.170 0.002 0.000 0.287 371 I C 0.204 176.318 176.117 -0.005 0.000 1.186 371 I CA 0.512 61.830 61.300 0.030 0.000 1.417 371 I CB -0.191 37.843 38.000 0.056 0.000 1.377 371 I HN -0.040 nan 8.210 nan 0.000 0.556 372 S N 6.574 122.261 115.700 -0.021 0.000 2.634 372 S HA 0.667 5.138 4.470 0.002 0.000 0.296 372 S C -0.790 173.765 174.600 -0.076 0.000 1.104 372 S CA -0.588 57.576 58.200 -0.059 0.000 0.920 372 S CB 2.610 65.768 63.200 -0.069 0.000 1.111 372 S HN 0.418 nan 8.310 nan 0.000 0.493 373 F N 1.644 121.408 119.950 -0.310 0.000 2.520 373 F HA 0.699 5.227 4.527 0.002 0.000 0.322 373 F C -1.267 174.397 175.800 -0.226 0.000 1.103 373 F CA -0.862 56.894 58.000 -0.407 0.000 0.926 373 F CB 1.057 39.548 39.000 -0.848 0.000 1.154 373 F HN 0.295 nan 8.300 nan 0.000 0.453 374 V N 6.288 125.567 119.914 -1.058 0.000 2.347 374 V HA 0.902 5.023 4.120 0.002 0.000 0.280 374 V C 0.240 175.679 176.094 -1.093 0.000 1.021 374 V CA 0.279 62.090 62.300 -0.815 0.000 0.847 374 V CB 0.341 31.919 31.823 -0.408 0.000 0.990 374 V HN 1.236 nan 8.190 nan 0.000 0.444 375 G N 4.380 112.801 108.800 -0.631 0.000 2.320 375 G HA2 0.065 4.026 3.960 0.002 0.000 0.274 375 G HA3 0.065 4.026 3.960 0.002 0.000 0.274 375 G C -1.083 173.936 174.900 0.198 0.000 1.324 375 G CA -0.935 44.085 45.100 -0.133 0.000 0.957 375 G HN 0.533 nan 8.290 nan 0.000 0.481 376 E N 0.727 121.169 120.200 0.403 0.000 2.166 376 E HA 0.193 4.544 4.350 0.002 0.000 0.279 376 E C 1.188 177.981 176.600 0.321 0.000 1.095 376 E CA -0.190 56.399 56.400 0.316 0.000 0.888 376 E CB 1.576 31.437 29.700 0.269 0.000 1.041 376 E HN 0.561 nan 8.360 nan 0.000 0.414 377 Q N 3.243 123.076 119.800 0.056 0.000 2.156 377 Q HA -0.279 4.062 4.340 0.002 0.000 0.211 377 Q C 1.311 177.306 176.000 -0.008 0.000 0.995 377 Q CA 1.615 57.335 55.803 -0.138 0.000 0.877 377 Q CB 0.109 28.547 28.738 -0.501 0.000 0.920 377 Q HN 0.499 nan 8.270 nan 0.000 0.416 378 N N 0.586 119.299 118.700 0.022 0.000 2.223 378 N HA -0.143 4.598 4.740 0.002 0.000 0.185 378 N C 1.095 176.630 175.510 0.042 0.000 1.016 378 N CA 1.242 54.307 53.050 0.027 0.000 0.863 378 N CB -0.234 38.275 38.487 0.038 0.000 0.983 378 N HN 0.327 nan 8.380 nan 0.000 0.429 379 D N 0.135 120.600 120.400 0.108 0.000 2.117 379 D HA -0.113 4.528 4.640 0.002 0.000 0.198 379 D C 1.698 177.976 176.300 -0.038 0.000 0.982 379 D CA 0.484 54.556 54.000 0.121 0.000 0.828 379 D CB -0.318 40.673 40.800 0.318 0.000 0.967 379 D HN 0.192 nan 8.370 nan 0.000 0.464 380 F N 1.464 121.149 119.950 -0.441 0.000 2.113 380 F HA -0.172 4.356 4.527 0.002 0.000 0.297 380 F C 2.207 177.797 175.800 -0.350 0.000 1.103 380 F CA 0.916 58.454 58.000 -0.771 0.000 1.248 380 F CB -0.246 37.882 39.000 -1.453 0.000 0.999 380 F HN -0.242 nan 8.300 nan 0.000 0.475 381 V N 0.254 120.061 119.914 -0.179 0.000 2.427 381 V HA -0.279 3.842 4.120 0.002 0.000 0.248 381 V C 2.334 178.327 176.094 -0.169 0.000 1.051 381 V CA 2.164 64.360 62.300 -0.173 0.000 1.048 381 V CB -0.705 31.087 31.823 -0.052 0.000 0.666 381 V HN 0.410 nan 8.190 nan 0.000 0.456 382 E N -0.070 120.064 120.200 -0.109 0.000 2.106 382 E HA -0.168 4.183 4.350 0.002 0.000 0.192 382 E C 2.188 178.733 176.600 -0.092 0.000 0.984 382 E CA 1.338 57.697 56.400 -0.068 0.000 0.806 382 E CB 0.061 29.752 29.700 -0.016 0.000 0.750 382 E HN 0.414 nan 8.360 nan 0.000 0.458 383 V N 0.863 120.702 119.914 -0.125 0.000 2.270 383 V HA -0.250 3.871 4.120 0.002 0.000 0.245 383 V C 2.364 178.343 176.094 -0.191 0.000 1.043 383 V CA 1.483 63.710 62.300 -0.120 0.000 1.014 383 V CB -0.319 31.481 31.823 -0.038 0.000 0.645 383 V HN 0.405 nan 8.190 nan 0.000 0.447 384 M N 0.482 119.872 119.600 -0.349 0.000 2.279 384 M HA -0.036 4.445 4.480 0.002 0.000 0.264 384 M C 2.241 178.429 176.300 -0.187 0.000 1.062 384 M CA 1.717 56.817 55.300 -0.334 0.000 1.099 384 M CB -1.962 30.300 32.600 -0.564 0.000 1.394 384 M HN 0.422 nan 8.290 nan 0.000 0.426 385 G N 0.275 108.981 108.800 -0.156 0.000 2.418 385 G HA2 -0.275 3.686 3.960 0.002 0.000 0.217 385 G HA3 -0.275 3.686 3.960 0.002 0.000 0.217 385 G C 1.531 176.401 174.900 -0.051 0.000 1.158 385 G CA 1.187 46.239 45.100 -0.081 0.000 0.771 385 G HN 0.458 nan 8.290 nan 0.000 0.545 386 N N 0.298 118.963 118.700 -0.058 0.000 2.142 386 N HA -0.101 4.640 4.740 0.002 0.000 0.186 386 N C 2.193 177.686 175.510 -0.029 0.000 1.023 386 N CA 1.469 54.499 53.050 -0.033 0.000 0.852 386 N CB -0.340 38.126 38.487 -0.034 0.000 0.998 386 N HN 0.150 nan 8.380 nan 0.000 0.424 387 V N 0.953 120.834 119.914 -0.055 0.000 2.379 387 V HA -0.122 3.999 4.120 0.002 0.000 0.245 387 V C 2.348 178.428 176.094 -0.024 0.000 1.044 387 V CA 1.123 63.398 62.300 -0.042 0.000 1.036 387 V CB -0.498 31.282 31.823 -0.072 0.000 0.664 387 V HN 0.306 nan 8.190 nan 0.000 0.453 388 L N 0.058 121.259 121.223 -0.036 0.000 2.093 388 L HA -0.160 4.181 4.340 0.002 0.000 0.208 388 L C 2.330 179.189 176.870 -0.019 0.000 1.085 388 L CA 1.916 56.743 54.840 -0.021 0.000 0.755 388 L CB -0.631 41.415 42.059 -0.020 0.000 0.904 388 L HN 0.402 nan 8.230 nan 0.000 0.435 389 D N 0.178 120.577 120.400 -0.002 0.000 2.117 389 D HA -0.222 4.419 4.640 0.002 0.000 0.198 389 D C 2.003 178.275 176.300 -0.047 0.000 0.982 389 D CA 1.135 55.145 54.000 0.016 0.000 0.828 389 D CB -0.002 40.835 40.800 0.061 0.000 0.967 389 D HN 0.151 nan 8.370 nan 0.000 0.464 390 N N -0.562 118.135 118.700 -0.005 0.000 2.120 390 N HA -0.189 4.552 4.740 0.002 0.000 0.188 390 N C 1.756 177.307 175.510 0.067 0.000 1.024 390 N CA 1.206 54.283 53.050 0.045 0.000 0.852 390 N CB -0.080 38.469 38.487 0.103 0.000 1.003 390 N HN 0.241 nan 8.380 nan 0.000 0.424 391 A N 0.639 123.476 122.820 0.027 0.000 1.902 391 A HA -0.133 4.188 4.320 0.002 0.000 0.217 391 A C 2.704 180.243 177.584 -0.076 0.000 1.181 391 A CA 1.190 53.243 52.037 0.026 0.000 0.623 391 A CB -0.938 18.071 19.000 0.015 0.000 0.818 391 A HN 0.557 nan 8.150 nan 0.000 0.443 392 C N -0.574 118.598 119.300 -0.214 0.000 2.425 392 C HA -0.070 4.392 4.460 0.002 0.000 0.277 392 C C 2.703 177.340 174.990 -0.587 0.000 1.280 392 C CA 1.249 59.989 59.018 -0.463 0.000 1.744 392 C CB -1.046 26.222 27.740 -0.787 0.000 1.989 392 C HN 0.604 nan 8.230 nan 0.000 0.491 393 K N -0.441 119.650 120.400 -0.516 0.000 2.057 393 K HA -0.127 4.195 4.320 0.002 0.000 0.207 393 K C 1.630 177.977 176.600 -0.421 0.000 1.049 393 K CA 1.665 57.662 56.287 -0.483 0.000 0.931 393 K CB -0.270 31.935 32.500 -0.492 0.000 0.714 393 K HN 0.616 nan 8.250 nan 0.000 0.440 394 Y N 0.599 120.829 120.300 -0.116 0.000 2.490 394 Y HA -0.035 4.516 4.550 0.002 0.000 0.285 394 Y C 1.687 177.552 175.900 -0.058 0.000 1.117 394 Y CA -0.433 57.627 58.100 -0.067 0.000 1.262 394 Y CB -0.150 38.282 38.460 -0.046 0.000 1.043 394 Y HN 0.172 nan 8.280 nan 0.000 0.553 395 C N -0.347 118.978 119.300 0.042 0.000 2.705 395 C HA 0.162 4.623 4.460 0.002 0.000 0.365 395 C C 1.741 176.732 174.990 0.002 0.000 1.353 395 C CA -1.091 57.944 59.018 0.028 0.000 2.339 395 C CB 0.336 28.074 27.740 -0.003 0.000 2.576 395 C HN 0.510 nan 8.230 nan 0.000 0.716 396 L N 0.196 121.433 121.223 0.024 0.000 2.265 396 L HA 0.321 4.662 4.340 0.002 0.000 0.195 396 L C 2.201 179.040 176.870 -0.052 0.000 1.083 396 L CA 2.077 56.920 54.840 0.006 0.000 0.798 396 L CB -0.770 41.316 42.059 0.045 0.000 0.989 396 L HN 0.978 nan 8.230 nan 0.000 0.472 397 E N -2.834 117.321 120.200 -0.075 0.000 2.633 397 E HA 0.168 4.519 4.350 0.002 0.000 0.214 397 E C -0.689 175.595 176.600 -0.525 0.000 0.898 397 E CA -0.142 56.065 56.400 -0.323 0.000 1.422 397 E CB 0.613 30.041 29.700 -0.455 0.000 1.398 397 E HN 0.227 nan 8.360 nan 0.000 0.752 398 F N 0.473 120.421 119.950 -0.003 0.000 2.551 398 F HA 0.552 5.080 4.527 0.002 0.000 0.316 398 F C -0.493 175.306 175.800 -0.002 0.000 1.089 398 F CA -1.064 56.936 58.000 0.000 0.000 0.915 398 F CB 2.088 41.092 39.000 0.006 0.000 1.186 398 F HN -0.336 nan 8.300 nan 0.000 0.456 399 V N 2.033 122.068 119.914 0.201 0.000 2.623 399 V HA 0.405 4.526 4.120 0.002 0.000 0.304 399 V C -0.889 175.278 176.094 0.122 0.000 1.054 399 V CA -0.872 61.498 62.300 0.116 0.000 0.882 399 V CB 2.009 33.863 31.823 0.051 0.000 1.002 399 V HN 0.743 nan 8.190 nan 0.000 0.424 400 E N 4.766 125.027 120.200 0.101 0.000 2.222 400 E HA 0.694 5.045 4.350 0.002 0.000 0.267 400 E C -1.364 175.292 176.600 0.094 0.000 0.884 400 E CA -0.695 55.758 56.400 0.089 0.000 0.764 400 E CB 3.020 32.759 29.700 0.064 0.000 1.169 400 E HN 0.545 nan 8.360 nan 0.000 0.413 401 I N 1.827 122.456 120.570 0.098 0.000 2.465 401 I HA 0.374 4.545 4.170 0.002 0.000 0.291 401 I C -0.131 176.071 176.117 0.142 0.000 1.014 401 I CA -0.519 60.854 61.300 0.120 0.000 1.093 401 I CB 1.758 39.817 38.000 0.098 0.000 1.267 401 I HN 0.512 nan 8.210 nan 0.000 0.431 402 S N 4.038 119.865 115.700 0.211 0.000 2.685 402 S HA 0.996 5.467 4.470 0.002 0.000 0.282 402 S C -0.897 173.909 174.600 0.344 0.000 1.159 402 S CA -0.768 57.577 58.200 0.241 0.000 0.833 402 S CB 2.519 65.845 63.200 0.210 0.000 1.151 402 S HN 0.949 nan 8.310 nan 0.000 0.485 403 A N 0.435 123.453 122.820 0.330 0.000 2.612 403 A HA 0.901 5.222 4.320 0.002 0.000 0.293 403 A C -1.291 176.478 177.584 0.308 0.000 1.075 403 A CA -1.027 51.191 52.037 0.301 0.000 0.680 403 A CB 1.420 20.534 19.000 0.190 0.000 1.279 403 A HN 0.871 nan 8.150 nan 0.000 0.411 404 R N 0.340 121.021 120.500 0.301 0.000 2.668 404 R HA 0.569 4.910 4.340 0.002 0.000 0.272 404 R C -1.332 175.125 176.300 0.262 0.000 1.019 404 R CA -0.708 55.542 56.100 0.250 0.000 0.894 404 R CB 2.311 32.767 30.300 0.260 0.000 1.228 404 R HN 0.814 nan 8.270 nan 0.000 0.460 405 Q N 0.776 120.703 119.800 0.211 0.000 2.348 405 Q HA 0.525 4.866 4.340 0.002 0.000 0.271 405 Q C -0.614 175.524 176.000 0.230 0.000 1.067 405 Q CA -0.799 55.151 55.803 0.245 0.000 0.839 405 Q CB 2.896 31.728 28.738 0.157 0.000 1.354 405 Q HN 0.750 nan 8.270 nan 0.000 0.447 406 T N -3.076 111.652 114.554 0.290 0.000 2.887 406 T HA 0.187 4.538 4.350 0.002 0.000 0.292 406 T C 0.499 175.334 174.700 0.226 0.000 1.087 406 T CA -0.691 61.560 62.100 0.253 0.000 1.009 406 T CB 1.489 70.564 68.868 0.345 0.000 1.203 406 T HN 0.606 nan 8.240 nan 0.000 0.518 407 D N 0.402 120.912 120.400 0.184 0.000 2.230 407 D HA -0.240 4.401 4.640 0.002 0.000 0.189 407 D C 1.151 177.556 176.300 0.175 0.000 1.006 407 D CA 2.231 56.327 54.000 0.161 0.000 0.853 407 D CB -0.053 40.793 40.800 0.077 0.000 0.959 407 D HN 0.700 nan 8.370 nan 0.000 0.449 408 D N -2.127 118.351 120.400 0.131 0.000 2.395 408 D HA 0.094 4.735 4.640 0.002 0.000 0.213 408 D C -0.820 175.302 176.300 -0.297 0.000 1.110 408 D CA -0.022 53.946 54.000 -0.053 0.000 0.835 408 D CB 0.114 40.807 40.800 -0.178 0.000 0.965 408 D HN 0.336 nan 8.370 nan 0.000 0.505 409 H N -1.004 118.134 119.070 0.113 0.000 2.821 409 H HA 0.565 5.122 4.556 0.001 0.000 0.373 409 H C -1.241 174.136 175.328 0.081 0.000 1.165 409 H CA -0.912 55.168 56.048 0.052 0.000 1.154 409 H CB 1.910 31.626 29.762 -0.077 0.000 1.765 409 H HN -0.095 nan 8.280 nan 0.000 0.549 410 L N 2.646 123.969 121.223 0.167 0.000 2.325 410 L HA 0.382 4.724 4.340 0.002 0.000 0.281 410 L C -1.171 175.754 176.870 0.092 0.000 1.004 410 L CA -0.219 54.748 54.840 0.212 0.000 0.823 410 L CB 0.705 42.916 42.059 0.255 0.000 1.236 410 L HN 0.697 nan 8.230 nan 0.000 0.415 411 H N 6.757 125.874 119.070 0.078 0.000 2.511 411 H HA 0.479 5.036 4.556 0.002 0.000 0.328 411 H C -0.850 174.248 175.328 -0.383 0.000 1.044 411 H CA -0.820 55.113 56.048 -0.192 0.000 1.212 411 H CB 1.778 31.368 29.762 -0.288 0.000 1.428 411 H HN 0.395 nan 8.280 nan 0.000 0.483 412 I N 4.314 124.718 120.570 -0.278 0.000 2.404 412 I HA 0.236 4.407 4.170 0.002 0.000 0.293 412 I C -0.251 175.621 176.117 -0.410 0.000 0.992 412 I CA -0.690 60.490 61.300 -0.200 0.000 1.149 412 I CB 0.700 38.737 38.000 0.061 0.000 1.315 412 I HN 0.382 nan 8.210 nan 0.000 0.446 413 F N 5.062 125.078 119.950 0.110 0.000 2.458 413 F HA 0.574 5.101 4.527 0.001 0.000 0.336 413 F C 0.185 176.016 175.800 0.051 0.000 1.114 413 F CA -0.966 57.076 58.000 0.071 0.000 0.987 413 F CB 1.843 40.880 39.000 0.062 0.000 1.130 413 F HN 0.003 nan 8.300 nan 0.000 0.458 414 V N 3.003 123.035 119.914 0.196 0.000 2.409 414 V HA 0.365 4.486 4.120 0.002 0.000 0.290 414 V C -0.532 175.627 176.094 0.107 0.000 1.017 414 V CA -0.826 61.545 62.300 0.118 0.000 0.841 414 V CB 1.452 33.311 31.823 0.059 0.000 1.003 414 V HN 0.745 nan 8.190 nan 0.000 0.426 415 E N 3.092 123.350 120.200 0.097 0.000 2.227 415 E HA 0.665 5.016 4.350 0.002 0.000 0.268 415 E C -1.340 175.302 176.600 0.071 0.000 0.907 415 E CA -0.736 55.708 56.400 0.074 0.000 0.786 415 E CB 2.530 32.265 29.700 0.058 0.000 1.191 415 E HN 0.943 nan 8.360 nan 0.000 0.411 416 D N -0.576 119.863 120.400 0.065 0.000 2.559 416 D HA 0.183 4.824 4.640 0.002 0.000 0.250 416 D C -0.664 175.684 176.300 0.080 0.000 1.135 416 D CA -0.761 53.287 54.000 0.080 0.000 0.955 416 D CB 0.957 41.800 40.800 0.071 0.000 1.442 416 D HN 0.307 nan 8.370 nan 0.000 0.471 417 D N -0.438 120.026 120.400 0.107 0.000 2.491 417 D HA 0.238 4.880 4.640 0.002 0.000 0.228 417 D C 0.825 177.175 176.300 0.084 0.000 1.183 417 D CA -0.540 53.521 54.000 0.101 0.000 0.827 417 D CB -0.095 40.804 40.800 0.164 0.000 0.989 417 D HN 0.468 nan 8.370 nan 0.000 0.494 418 G N 1.084 109.929 108.800 0.076 0.000 2.504 418 G HA2 0.372 4.333 3.960 0.002 0.000 0.257 418 G HA3 0.372 4.333 3.960 0.002 0.000 0.257 418 G C -2.231 172.702 174.900 0.056 0.000 1.451 418 G CA -1.022 44.125 45.100 0.078 0.000 1.059 418 G HN 0.096 nan 8.290 nan 0.000 0.550 419 P HA 0.215 nan 4.420 nan 0.000 0.273 419 P C 0.383 177.685 177.300 0.003 0.000 1.250 419 P CA 0.013 63.130 63.100 0.028 0.000 0.793 419 P CB 0.589 32.307 31.700 0.030 0.000 1.011 420 G N 0.271 109.076 108.800 0.008 0.000 2.616 420 G HA2 0.498 4.460 3.960 0.002 0.000 0.268 420 G HA3 0.498 4.460 3.960 0.002 0.000 0.268 420 G C 0.226 175.112 174.900 -0.024 0.000 1.213 420 G CA -0.885 44.224 45.100 0.014 0.000 0.926 420 G HN 0.645 nan 8.290 nan 0.000 0.523 421 I N -1.490 119.063 120.570 -0.027 0.000 2.783 421 I HA 0.578 4.750 4.170 0.002 0.000 0.312 421 I C -2.194 173.838 176.117 -0.141 0.000 0.988 421 I CA -2.562 58.662 61.300 -0.125 0.000 1.182 421 I CB 2.119 40.008 38.000 -0.185 0.000 1.368 421 I HN 0.235 nan 8.210 nan 0.000 0.511 422 P HA 0.292 nan 4.420 nan 0.000 0.277 422 P C -1.492 175.617 177.300 -0.318 0.000 1.240 422 P CA -0.005 63.015 63.100 -0.134 0.000 0.798 422 P CB 0.648 32.292 31.700 -0.093 0.000 0.979 423 H N -1.145 117.913 119.070 -0.021 0.000 2.689 423 H HA 0.263 4.820 4.556 0.002 0.000 0.346 423 H C 0.109 175.429 175.328 -0.013 0.000 1.037 423 H CA -0.407 55.630 56.048 -0.017 0.000 1.234 423 H CB 1.226 30.979 29.762 -0.015 0.000 1.572 423 H HN 0.313 nan 8.280 nan 0.000 0.524 424 S N 3.809 119.554 115.700 0.075 0.000 2.558 424 S HA 0.254 4.725 4.470 0.002 0.000 0.288 424 S C -0.221 174.412 174.600 0.054 0.000 1.318 424 S CA -0.503 57.724 58.200 0.044 0.000 1.056 424 S CB 0.639 63.854 63.200 0.024 0.000 0.853 424 S HN 0.462 nan 8.310 nan 0.000 0.505 425 K N 1.896 122.316 120.400 0.034 0.000 2.498 425 K HA 0.540 4.861 4.320 0.002 0.000 0.254 425 K C -0.129 176.479 176.600 0.014 0.000 0.933 425 K CA -0.630 55.671 56.287 0.025 0.000 0.806 425 K CB 2.759 35.274 32.500 0.024 0.000 1.301 425 K HN 0.805 nan 8.250 nan 0.000 0.432 426 R N 0.086 120.592 120.500 0.010 0.000 3.208 426 R HA 0.503 4.844 4.340 0.002 0.000 0.143 426 R C -0.914 175.388 176.300 0.003 0.000 0.859 426 R CA 0.100 56.204 56.100 0.006 0.000 0.568 426 R CB 1.131 31.434 30.300 0.006 0.000 0.945 426 R HN 0.991 nan 8.270 nan 0.000 0.368 439 L N 0.671 121.899 121.223 0.008 0.000 2.502 439 L HA 0.892 5.233 4.340 0.002 0.000 0.253 439 L C -0.941 175.908 176.870 -0.035 0.000 1.070 439 L CA -1.624 53.209 54.840 -0.012 0.000 0.871 439 L CB 2.155 44.205 42.059 -0.015 0.000 1.487 439 L HN 0.287 nan 8.230 nan 0.000 0.408 440 R N -0.348 120.091 120.500 -0.101 0.000 2.905 440 R HA 0.737 5.078 4.340 0.002 0.000 0.260 440 R C -3.003 173.144 176.300 -0.255 0.000 1.086 440 R CA -1.802 54.179 56.100 -0.198 0.000 0.978 440 R CB 0.578 30.654 30.300 -0.374 0.000 1.215 440 R HN 0.193 nan 8.270 nan 0.000 0.480 441 P HA 0.217 nan 4.420 nan 0.000 0.297 441 P C -0.393 176.728 177.300 -0.298 0.000 1.331 441 P CA -0.500 62.464 63.100 -0.227 0.000 0.803 441 P CB 1.583 33.206 31.700 -0.128 0.000 0.929 442 G N 2.772 111.442 108.800 -0.217 0.000 3.609 442 G HA2 0.057 4.018 3.960 0.002 0.000 0.280 442 G HA3 0.057 4.018 3.960 0.002 0.000 0.280 442 G C 0.653 175.482 174.900 -0.118 0.000 1.155 442 G CA -0.161 44.829 45.100 -0.182 0.000 0.876 442 G HN 0.646 nan 8.290 nan 0.000 0.535 443 Q N -1.149 118.586 119.800 -0.108 0.000 2.104 443 Q HA 0.193 4.534 4.340 0.002 0.000 0.240 443 Q C 1.184 177.158 176.000 -0.044 0.000 0.743 443 Q CA -0.023 55.738 55.803 -0.070 0.000 0.920 443 Q CB 0.107 28.801 28.738 -0.073 0.000 1.198 443 Q HN 0.176 nan 8.270 nan 0.000 0.465 444 G N 2.048 110.823 108.800 -0.041 0.000 3.168 444 G HA2 -0.015 3.946 3.960 0.002 0.000 0.238 444 G HA3 -0.015 3.946 3.960 0.002 0.000 0.238 444 G C 1.069 175.974 174.900 0.009 0.000 1.256 444 G CA 0.683 45.781 45.100 -0.003 0.000 0.872 444 G HN 0.419 nan 8.290 nan 0.000 0.609 445 V N -0.494 119.430 119.914 0.017 0.000 3.241 445 V HA 0.039 4.160 4.120 0.002 0.000 0.269 445 V C 2.471 178.579 176.094 0.023 0.000 1.151 445 V CA 1.850 64.159 62.300 0.015 0.000 1.158 445 V CB -1.115 30.717 31.823 0.015 0.000 0.764 445 V HN 0.857 nan 8.190 nan 0.000 0.508 446 G N 0.751 109.576 108.800 0.041 0.000 2.448 446 G HA2 -0.077 3.884 3.960 0.002 0.000 0.219 446 G HA3 -0.077 3.884 3.960 0.002 0.000 0.219 446 G C 1.252 176.172 174.900 0.033 0.000 1.127 446 G CA 0.745 45.876 45.100 0.051 0.000 0.766 446 G HN 0.581 nan 8.290 nan 0.000 0.552 447 L N 0.890 122.125 121.223 0.020 0.000 2.791 447 L HA 0.336 4.677 4.340 0.002 0.000 0.239 447 L C 2.588 179.453 176.870 -0.010 0.000 1.203 447 L CA -0.072 54.767 54.840 -0.001 0.000 1.002 447 L CB 0.303 42.355 42.059 -0.013 0.000 1.295 447 L HN 0.227 nan 8.230 nan 0.000 0.504 448 A N 0.334 123.153 122.820 -0.001 0.000 1.883 448 A HA -0.165 4.156 4.320 0.002 0.000 0.217 448 A C 2.244 179.827 177.584 -0.002 0.000 1.186 448 A CA 1.984 54.020 52.037 -0.001 0.000 0.624 448 A CB -0.517 18.485 19.000 0.004 0.000 0.822 448 A HN 0.203 nan 8.150 nan 0.000 0.444 449 V N -0.191 119.723 119.914 -0.001 0.000 2.261 449 V HA -0.262 3.859 4.120 0.002 0.000 0.246 449 V C 3.087 179.178 176.094 -0.005 0.000 1.047 449 V CA 2.095 64.396 62.300 0.003 0.000 1.015 449 V CB -1.363 30.461 31.823 0.002 0.000 0.642 449 V HN 0.640 nan 8.190 nan 0.000 0.446 450 A N -0.470 122.335 122.820 -0.025 0.000 1.908 450 A HA -0.264 4.057 4.320 0.002 0.000 0.218 450 A C 2.397 179.943 177.584 -0.063 0.000 1.181 450 A CA 2.072 54.076 52.037 -0.055 0.000 0.627 450 A CB -0.559 18.393 19.000 -0.081 0.000 0.818 450 A HN 0.483 nan 8.150 nan 0.000 0.445 451 R N -0.859 119.612 120.500 -0.048 0.000 2.073 451 R HA -0.160 4.181 4.340 0.002 0.000 0.234 451 R C 2.369 178.660 176.300 -0.015 0.000 1.134 451 R CA 1.645 57.718 56.100 -0.044 0.000 0.952 451 R CB -0.277 30.004 30.300 -0.032 0.000 0.850 451 R HN 0.812 nan 8.270 nan 0.000 0.433 452 E N 0.700 120.903 120.200 0.005 0.000 2.058 452 E HA -0.209 4.142 4.350 0.002 0.000 0.194 452 E C 1.908 178.545 176.600 0.063 0.000 0.997 452 E CA 1.405 57.822 56.400 0.028 0.000 0.801 452 E CB -0.057 29.660 29.700 0.029 0.000 0.746 452 E HN 0.310 nan 8.360 nan 0.000 0.450 453 I N 1.131 121.748 120.570 0.079 0.000 2.252 453 I HA -0.235 3.936 4.170 0.002 0.000 0.245 453 I C 2.806 179.062 176.117 0.232 0.000 1.102 453 I CA 1.599 63.002 61.300 0.171 0.000 1.385 453 I CB -0.758 37.345 38.000 0.171 0.000 1.064 453 I HN 0.343 nan 8.210 nan 0.000 0.414 454 T N -1.626 112.961 114.554 0.055 0.000 2.788 454 T HA -0.256 4.095 4.350 0.002 0.000 0.268 454 T C 1.710 176.457 174.700 0.078 0.000 1.044 454 T CA 1.497 63.565 62.100 -0.054 0.000 1.139 454 T CB -0.489 68.185 68.868 -0.324 0.000 0.867 454 T HN 0.432 nan 8.240 nan 0.000 0.454 455 E N 0.991 121.225 120.200 0.057 0.000 2.118 455 E HA -0.270 4.081 4.350 0.002 0.000 0.195 455 E C 2.412 179.069 176.600 0.095 0.000 0.992 455 E CA 1.205 57.640 56.400 0.058 0.000 0.804 455 E CB -0.247 29.473 29.700 0.034 0.000 0.741 455 E HN 0.746 nan 8.360 nan 0.000 0.458 456 Q N -0.702 119.178 119.800 0.134 0.000 2.226 456 Q HA -0.168 4.173 4.340 0.002 0.000 0.204 456 Q C 0.565 176.593 176.000 0.046 0.000 0.975 456 Q CA 1.141 56.994 55.803 0.084 0.000 0.866 456 Q CB 0.033 28.829 28.738 0.096 0.000 0.915 456 Q HN 0.386 nan 8.270 nan 0.000 0.440 457 Y N -0.541 119.834 120.300 0.123 0.000 2.645 457 Y HA 0.362 4.912 4.550 0.001 0.000 0.307 457 Y C 0.674 176.635 175.900 0.102 0.000 1.151 457 Y CA 0.158 58.353 58.100 0.159 0.000 1.291 457 Y CB 0.132 38.796 38.460 0.341 0.000 1.135 457 Y HN 0.211 nan 8.280 nan 0.000 0.523 458 A N -0.309 122.603 122.820 0.155 0.000 2.822 458 A HA -0.146 4.175 4.320 0.002 0.000 0.287 458 A C 1.033 178.693 177.584 0.126 0.000 1.479 458 A CA 0.961 53.062 52.037 0.107 0.000 0.779 458 A CB -1.677 17.369 19.000 0.077 0.000 1.022 458 A HN 0.610 nan 8.150 nan 0.000 0.532 459 G N -1.839 107.027 108.800 0.110 0.000 3.175 459 G HA2 0.820 4.781 3.960 0.002 0.000 0.255 459 G HA3 0.820 4.781 3.960 0.002 0.000 0.255 459 G C -0.614 174.273 174.900 -0.020 0.000 1.352 459 G CA 0.176 45.306 45.100 0.049 0.000 1.037 459 G HN 1.507 nan 8.290 nan 0.000 0.556 460 Q N -1.934 117.816 119.800 -0.083 0.000 2.630 460 Q HA 0.620 4.961 4.340 0.002 0.000 0.295 460 Q C -1.883 174.041 176.000 -0.128 0.000 0.944 460 Q CA -0.903 54.850 55.803 -0.084 0.000 0.766 460 Q CB 1.736 30.451 28.738 -0.037 0.000 1.471 460 Q HN 0.448 nan 8.270 nan 0.000 0.416 461 I N 1.524 122.032 120.570 -0.103 0.000 2.436 461 I HA 0.507 4.678 4.170 0.002 0.000 0.289 461 I C -0.892 175.193 176.117 -0.055 0.000 1.010 461 I CA -0.951 60.288 61.300 -0.101 0.000 1.098 461 I CB 1.737 39.671 38.000 -0.110 0.000 1.266 461 I HN 0.517 nan 8.210 nan 0.000 0.434 462 I N 5.161 125.713 120.570 -0.030 0.000 2.509 462 I HA 0.592 4.763 4.170 0.002 0.000 0.293 462 I C -0.054 176.067 176.117 0.007 0.000 1.020 462 I CA -0.574 60.724 61.300 -0.004 0.000 1.088 462 I CB 2.103 40.118 38.000 0.025 0.000 1.267 462 I HN 0.568 nan 8.210 nan 0.000 0.430 463 A N 4.602 127.415 122.820 -0.012 0.000 2.288 463 A HA 0.836 5.157 4.320 0.002 0.000 0.320 463 A C -0.136 177.446 177.584 -0.005 0.000 1.217 463 A CA -0.294 51.732 52.037 -0.019 0.000 0.840 463 A CB 0.839 19.801 19.000 -0.064 0.000 1.179 463 A HN 0.771 nan 8.150 nan 0.000 0.504 464 S N 1.420 117.136 115.700 0.026 0.000 2.806 464 S HA 0.659 5.130 4.470 0.002 0.000 0.306 464 S C -1.225 173.412 174.600 0.062 0.000 1.167 464 S CA -0.899 57.335 58.200 0.058 0.000 0.847 464 S CB 1.234 64.474 63.200 0.066 0.000 1.216 464 S HN 0.558 nan 8.310 nan 0.000 0.532 465 D N 1.603 122.054 120.400 0.085 0.000 2.210 465 D HA 0.449 5.090 4.640 0.002 0.000 0.249 465 D C -0.545 175.772 176.300 0.029 0.000 1.078 465 D CA 0.036 54.076 54.000 0.066 0.000 0.875 465 D CB 1.838 42.683 40.800 0.076 0.000 1.175 465 D HN 0.445 nan 8.370 nan 0.000 0.440 466 S N 1.645 117.358 115.700 0.022 0.000 2.578 466 S HA 0.234 4.705 4.470 0.002 0.000 0.283 466 S C 1.418 176.015 174.600 -0.005 0.000 1.195 466 S CA -0.729 57.474 58.200 0.007 0.000 1.050 466 S CB 0.906 64.117 63.200 0.017 0.000 1.012 466 S HN 0.410 nan 8.310 nan 0.000 0.511 467 L N 3.809 125.019 121.223 -0.021 0.000 2.353 467 L HA -0.033 4.308 4.340 0.002 0.000 0.220 467 L C 1.828 178.682 176.870 -0.028 0.000 1.133 467 L CA 0.762 55.584 54.840 -0.029 0.000 0.798 467 L CB -0.342 41.691 42.059 -0.043 0.000 0.922 467 L HN 0.708 nan 8.230 nan 0.000 0.445 468 L N -0.858 120.353 121.223 -0.019 0.000 2.376 468 L HA -0.039 4.303 4.340 0.002 0.000 0.219 468 L C 1.744 178.620 176.870 0.009 0.000 1.133 468 L CA 0.971 55.803 54.840 -0.014 0.000 0.816 468 L CB -0.341 41.722 42.059 0.007 0.000 0.933 468 L HN 0.524 nan 8.230 nan 0.000 0.449 469 G N -1.365 107.442 108.800 0.012 0.000 2.307 469 G HA2 -0.199 3.762 3.960 0.002 0.000 0.210 469 G HA3 -0.199 3.762 3.960 0.002 0.000 0.210 469 G C 0.594 175.510 174.900 0.027 0.000 1.005 469 G CA -0.188 44.924 45.100 0.019 0.000 0.634 469 G HN 0.473 nan 8.290 nan 0.000 0.496 470 G N 0.448 109.268 108.800 0.032 0.000 2.882 470 G HA2 0.790 4.751 3.960 0.002 0.000 0.164 470 G HA3 0.790 4.751 3.960 0.002 0.000 0.164 470 G C 0.460 175.371 174.900 0.019 0.000 1.429 470 G CA 0.640 45.757 45.100 0.028 0.000 1.059 470 G HN 1.523 nan 8.290 nan 0.000 0.581 471 A N -0.990 121.834 122.820 0.007 0.000 2.281 471 A HA 0.750 5.071 4.320 0.002 0.000 0.329 471 A C 0.069 177.669 177.584 0.027 0.000 1.122 471 A CA -0.629 51.410 52.037 0.004 0.000 0.850 471 A CB 0.983 19.961 19.000 -0.037 0.000 1.207 471 A HN 0.598 nan 8.150 nan 0.000 0.495 472 R N 1.938 122.460 120.500 0.038 0.000 2.337 472 R HA 0.471 4.812 4.340 0.002 0.000 0.319 472 R C -1.272 175.080 176.300 0.087 0.000 0.954 472 R CA -0.484 55.658 56.100 0.070 0.000 0.840 472 R CB 0.561 30.897 30.300 0.059 0.000 1.164 472 R HN 0.683 nan 8.270 nan 0.000 0.472 473 M N 3.099 122.756 119.600 0.095 0.000 2.209 473 M HA 0.260 4.741 4.480 0.002 0.000 0.355 473 M C -0.382 175.988 176.300 0.117 0.000 1.171 473 M CA -0.285 55.056 55.300 0.069 0.000 1.069 473 M CB 1.327 33.941 32.600 0.023 0.000 1.622 473 M HN 0.591 nan 8.290 nan 0.000 0.459 474 E N 2.906 123.158 120.200 0.087 0.000 2.129 474 E HA 0.513 4.864 4.350 0.002 0.000 0.268 474 E C -1.618 174.922 176.600 -0.100 0.000 0.900 474 E CA -0.531 55.885 56.400 0.027 0.000 0.755 474 E CB 1.372 31.177 29.700 0.175 0.000 1.117 474 E HN 0.481 nan 8.360 nan 0.000 0.410 475 V N 5.201 125.000 119.914 -0.192 0.000 2.370 475 V HA 0.303 4.424 4.120 0.002 0.000 0.279 475 V C -0.317 175.606 176.094 -0.284 0.000 1.029 475 V CA -0.729 61.419 62.300 -0.253 0.000 0.870 475 V CB 1.355 33.033 31.823 -0.241 0.000 0.984 475 V HN 0.501 nan 8.190 nan 0.000 0.451 476 V N 5.688 125.405 119.914 -0.328 0.000 2.409 476 V HA 0.521 4.642 4.120 0.002 0.000 0.291 476 V C -0.622 175.317 176.094 -0.258 0.000 1.020 476 V CA -0.522 61.611 62.300 -0.277 0.000 0.848 476 V CB 1.352 33.028 31.823 -0.245 0.000 0.990 476 V HN 0.636 nan 8.190 nan 0.000 0.430 477 F N 2.553 122.502 119.950 -0.002 0.000 2.421 477 F HA 0.771 5.299 4.527 0.001 0.000 0.337 477 F C 1.053 176.911 175.800 0.096 0.000 1.105 477 F CA -0.104 57.954 58.000 0.098 0.000 1.049 477 F CB 1.739 40.839 39.000 0.165 0.000 1.139 477 F HN 0.615 nan 8.300 nan 0.000 0.479 478 G N 0.742 109.708 108.800 0.278 0.000 2.736 478 G HA2 0.464 4.425 3.960 0.002 0.000 0.229 478 G HA3 0.464 4.425 3.960 0.002 0.000 0.229 478 G C -0.189 174.762 174.900 0.084 0.000 1.380 478 G CA -1.066 44.041 45.100 0.011 0.000 1.040 478 G HN 0.690 nan 8.290 nan 0.000 0.568 479 R N -0.915 119.572 120.500 -0.021 0.000 3.516 479 R HA -0.145 4.197 4.340 0.002 0.000 0.271 479 R C 1.213 177.524 176.300 0.019 0.000 1.098 479 R CA 0.589 56.703 56.100 0.024 0.000 0.732 479 R CB -0.791 29.549 30.300 0.068 0.000 1.152 479 R HN 0.404 nan 8.270 nan 0.000 0.455 480 Q N -0.802 118.988 119.800 -0.018 0.000 2.376 480 Q HA 0.035 4.376 4.340 0.002 0.000 0.206 480 Q C 0.849 176.837 176.000 -0.020 0.000 0.921 480 Q CA 0.776 56.556 55.803 -0.037 0.000 0.911 480 Q CB 0.050 28.782 28.738 -0.009 0.000 1.032 480 Q HN 0.531 nan 8.270 nan 0.000 0.510 481 H N 0.000 119.024 119.070 -0.077 0.000 2.539 481 H HA 0.000 4.558 4.556 0.003 0.000 0.296 481 H CA 0.000 56.014 56.048 -0.056 0.000 1.023 481 H CB 0.000 29.735 29.762 -0.044 0.000 1.292 481 H HN 0.000 nan 8.280 nan 0.000 0.496