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_A DATA FIRST_RESID 331 DATA SEQUENCE SVLLSRELHP VAPLLDNLIS ALNKVYQRKG VNISMDISPE ISFVGEQNDF DATA SEQUENCE VEVMGNVLDN ACKYCLEFVE ISARQTDDHL HIFVEDDGPG IPHXXXXXXX DATA SEQUENCE XXXXXXXTLR PGQGVGLAVA REITEQYAGQ IIASDSLLGG ARMEVVFGRQ DATA SEQUENCE HPTQKEE 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 331 S HA 0.000 nan 4.470 nan 0.000 0.327 331 S C 0.000 174.599 174.600 -0.002 0.000 1.055 331 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 331 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 332 V N 2.533 122.446 119.914 -0.002 0.000 2.432 332 V HA 0.570 4.692 4.120 0.004 0.000 0.271 332 V C -0.341 175.751 176.094 -0.002 0.000 1.046 332 V CA -0.193 62.105 62.300 -0.003 0.000 0.945 332 V CB 0.634 32.455 31.823 -0.004 0.000 0.992 332 V HN 0.583 nan 8.190 nan 0.000 0.471 333 L N 7.300 128.522 121.223 -0.002 0.000 2.341 333 L HA 0.707 5.049 4.340 0.004 0.000 0.278 333 L C -0.796 176.069 176.870 -0.008 0.000 1.005 333 L CA 0.039 54.879 54.840 -0.001 0.000 0.818 333 L CB 1.530 43.590 42.059 0.003 0.000 1.259 333 L HN 0.532 nan 8.230 nan 0.000 0.418 334 L N 3.530 124.747 121.223 -0.010 0.000 2.362 334 L HA 0.658 5.000 4.340 0.004 0.000 0.271 334 L C 0.109 176.960 176.870 -0.033 0.000 1.002 334 L CA -0.750 54.077 54.840 -0.021 0.000 0.818 334 L CB 2.172 44.219 42.059 -0.019 0.000 1.298 334 L HN 0.720 nan 8.230 nan 0.000 0.420 335 S N 1.619 117.290 115.700 -0.047 0.000 2.601 335 S HA 0.535 5.008 4.470 0.004 0.000 0.271 335 S C -0.145 174.409 174.600 -0.077 0.000 1.305 335 S CA -0.840 57.317 58.200 -0.071 0.000 1.022 335 S CB 1.298 64.453 63.200 -0.076 0.000 0.940 335 S HN 0.570 nan 8.310 nan 0.000 0.525 336 R N 0.513 120.951 120.500 -0.103 0.000 2.598 336 R HA 0.318 4.660 4.340 0.004 0.000 0.279 336 R C -0.155 176.050 176.300 -0.160 0.000 0.984 336 R CA -0.653 55.380 56.100 -0.112 0.000 0.999 336 R CB 0.945 31.177 30.300 -0.112 0.000 1.114 336 R HN 0.748 nan 8.270 nan 0.000 0.493 337 E N 2.632 122.729 120.200 -0.173 0.000 2.328 337 E HA 0.032 4.384 4.350 0.004 0.000 0.265 337 E C -0.566 175.738 176.600 -0.492 0.000 1.057 337 E CA 0.110 56.341 56.400 -0.280 0.000 0.916 337 E CB 0.466 30.035 29.700 -0.217 0.000 0.993 337 E HN 0.219 nan 8.360 nan 0.000 0.446 338 L N 4.775 125.718 121.223 -0.465 0.000 2.325 338 L HA 0.379 4.721 4.340 0.004 0.000 0.279 338 L C 0.012 176.550 176.870 -0.554 0.000 1.054 338 L CA -0.778 53.791 54.840 -0.451 0.000 0.804 338 L CB 1.029 42.937 42.059 -0.252 0.000 1.200 338 L HN 0.446 nan 8.230 nan 0.000 0.436 339 H N 1.669 120.676 119.070 -0.105 0.000 2.589 339 H HA 0.314 4.872 4.556 0.003 0.000 0.335 339 H C -2.452 172.811 175.328 -0.109 0.000 1.019 339 H CA -2.232 53.772 56.048 -0.074 0.000 1.213 339 H CB 1.851 31.596 29.762 -0.027 0.000 1.472 339 H HN 0.258 nan 8.280 nan 0.000 0.508 340 P HA -0.064 nan 4.420 nan 0.000 0.264 340 P C 1.140 178.409 177.300 -0.051 0.000 1.193 340 P CA 0.069 63.156 63.100 -0.022 0.000 0.763 340 P CB 1.265 32.963 31.700 -0.003 0.000 0.810 341 V N 3.936 123.797 119.914 -0.089 0.000 2.323 341 V HA -0.227 3.896 4.120 0.004 0.000 0.244 341 V C 2.311 178.422 176.094 0.029 0.000 1.041 341 V CA 2.455 64.688 62.300 -0.112 0.000 1.025 341 V CB -1.411 30.352 31.823 -0.101 0.000 0.656 341 V HN 0.633 nan 8.190 nan 0.000 0.451 342 A N 0.736 123.578 122.820 0.038 0.000 1.884 342 A HA -0.206 4.116 4.320 0.004 0.000 0.219 342 A C 0.554 178.171 177.584 0.054 0.000 1.197 342 A CA 2.535 54.606 52.037 0.056 0.000 0.637 342 A CB -2.066 16.960 19.000 0.044 0.000 0.827 342 A HN 0.527 nan 8.150 nan 0.000 0.450 343 P HA -0.115 nan 4.420 nan 0.000 0.216 343 P C 1.440 178.767 177.300 0.046 0.000 1.150 343 P CA 0.844 63.967 63.100 0.037 0.000 0.837 343 P CB -0.124 31.593 31.700 0.028 0.000 0.786 344 L N -1.613 119.646 121.223 0.059 0.000 2.056 344 L HA -0.144 4.199 4.340 0.004 0.000 0.207 344 L C 2.368 179.298 176.870 0.100 0.000 1.078 344 L CA 1.331 56.222 54.840 0.085 0.000 0.749 344 L CB -0.910 41.229 42.059 0.133 0.000 0.901 344 L HN -0.023 nan 8.230 nan 0.000 0.433 345 L N -0.714 120.584 121.223 0.125 0.000 2.156 345 L HA -0.181 4.161 4.340 0.004 0.000 0.208 345 L C 2.325 179.230 176.870 0.059 0.000 1.095 345 L CA 0.709 55.604 54.840 0.092 0.000 0.770 345 L CB -0.623 41.505 42.059 0.114 0.000 0.914 345 L HN 0.295 nan 8.230 nan 0.000 0.439 346 D N 0.731 121.165 120.400 0.057 0.000 2.116 346 D HA -0.247 4.395 4.640 0.004 0.000 0.193 346 D C 1.904 178.226 176.300 0.036 0.000 0.998 346 D CA 1.408 55.435 54.000 0.044 0.000 0.836 346 D CB -0.050 40.774 40.800 0.039 0.000 0.951 346 D HN 0.174 nan 8.370 nan 0.000 0.449 347 N N -0.063 118.656 118.700 0.032 0.000 2.120 347 N HA -0.092 4.650 4.740 0.004 0.000 0.188 347 N C 2.193 177.716 175.510 0.021 0.000 1.024 347 N CA 0.480 53.544 53.050 0.024 0.000 0.852 347 N CB -0.259 38.240 38.487 0.019 0.000 1.003 347 N HN 0.307 nan 8.380 nan 0.000 0.424 348 L N 0.743 121.979 121.223 0.021 0.000 2.046 348 L HA -0.126 4.216 4.340 0.004 0.000 0.208 348 L C 2.255 179.142 176.870 0.028 0.000 1.077 348 L CA 0.862 55.712 54.840 0.016 0.000 0.747 348 L CB -0.383 41.676 42.059 -0.000 0.000 0.896 348 L HN 0.127 nan 8.230 nan 0.000 0.432 349 I N -0.761 119.829 120.570 0.033 0.000 2.226 349 I HA -0.286 3.886 4.170 0.004 0.000 0.245 349 I C 2.608 178.750 176.117 0.042 0.000 1.100 349 I CA 1.162 62.487 61.300 0.042 0.000 1.374 349 I CB -0.257 37.770 38.000 0.044 0.000 1.057 349 I HN 0.183 nan 8.210 nan 0.000 0.413 350 S N 0.727 116.447 115.700 0.033 0.000 2.368 350 S HA -0.152 4.320 4.470 0.004 0.000 0.225 350 S C 2.263 176.877 174.600 0.023 0.000 1.030 350 S CA 1.335 59.551 58.200 0.027 0.000 0.999 350 S CB -0.351 62.861 63.200 0.020 0.000 0.844 350 S HN 0.550 nan 8.310 nan 0.000 0.459 351 A N 1.417 124.250 122.820 0.021 0.000 1.898 351 A HA 0.029 4.351 4.320 0.004 0.000 0.216 351 A C 2.114 179.712 177.584 0.023 0.000 1.181 351 A CA 1.098 53.143 52.037 0.013 0.000 0.620 351 A CB -0.709 18.297 19.000 0.009 0.000 0.819 351 A HN 0.445 nan 8.150 nan 0.000 0.442 352 L N -0.399 120.862 121.223 0.063 0.000 2.093 352 L HA -0.179 4.163 4.340 0.004 0.000 0.208 352 L C 2.489 179.454 176.870 0.159 0.000 1.085 352 L CA 1.402 56.330 54.840 0.146 0.000 0.755 352 L CB -0.591 41.569 42.059 0.169 0.000 0.904 352 L HN 0.493 nan 8.230 nan 0.000 0.435 353 N N 0.655 119.410 118.700 0.091 0.000 2.104 353 N HA -0.209 4.533 4.740 0.004 0.000 0.190 353 N C 1.732 177.267 175.510 0.042 0.000 1.024 353 N CA 1.572 54.666 53.050 0.072 0.000 0.853 353 N CB 0.064 38.577 38.487 0.045 0.000 1.008 353 N HN 0.219 nan 8.380 nan 0.000 0.424 354 K N -0.515 119.890 120.400 0.009 0.000 2.062 354 K HA 0.010 4.332 4.320 0.004 0.000 0.205 354 K C 1.926 178.476 176.600 -0.084 0.000 1.051 354 K CA 1.012 57.283 56.287 -0.028 0.000 0.941 354 K CB -0.089 32.393 32.500 -0.030 0.000 0.719 354 K HN 0.012 nan 8.250 nan 0.000 0.440 355 V N 0.441 120.272 119.914 -0.139 0.000 2.407 355 V HA -0.225 3.897 4.120 0.004 0.000 0.248 355 V C 1.153 176.903 176.094 -0.572 0.000 1.055 355 V CA 1.629 63.706 62.300 -0.372 0.000 1.049 355 V CB -0.454 31.070 31.823 -0.499 0.000 0.662 355 V HN 0.283 nan 8.190 nan 0.000 0.455 356 Y N 0.150 120.432 120.300 -0.029 0.000 2.681 356 Y HA 0.158 4.710 4.550 0.003 0.000 0.267 356 Y C 2.173 178.049 175.900 -0.040 0.000 1.166 356 Y CA -0.283 57.795 58.100 -0.037 0.000 1.209 356 Y CB -0.310 38.126 38.460 -0.041 0.000 1.161 356 Y HN 0.383 nan 8.280 nan 0.000 0.534 357 Q N 0.061 119.880 119.800 0.032 0.000 2.170 357 Q HA -0.183 4.159 4.340 0.004 0.000 0.203 357 Q C 1.650 177.654 176.000 0.007 0.000 0.976 357 Q CA 1.407 57.220 55.803 0.016 0.000 0.858 357 Q CB -0.210 28.524 28.738 -0.006 0.000 0.907 357 Q HN 0.385 nan 8.270 nan 0.000 0.433 358 R N 0.963 121.461 120.500 -0.003 0.000 2.092 358 R HA -0.065 4.277 4.340 0.004 0.000 0.231 358 R C 2.281 178.584 176.300 0.006 0.000 1.119 358 R CA 1.616 57.712 56.100 -0.006 0.000 0.970 358 R CB -0.135 30.155 30.300 -0.016 0.000 0.864 358 R HN 0.264 nan 8.270 nan 0.000 0.440 359 K N -0.194 120.227 120.400 0.035 0.000 2.211 359 K HA -0.075 4.247 4.320 0.004 0.000 0.203 359 K C 0.429 177.024 176.600 -0.009 0.000 1.050 359 K CA 1.196 57.500 56.287 0.029 0.000 0.945 359 K CB 0.197 32.745 32.500 0.081 0.000 0.732 359 K HN 0.317 nan 8.250 nan 0.000 0.451 360 G N 0.869 109.667 108.800 -0.005 0.000 2.248 360 G HA2 -0.174 3.788 3.960 0.004 0.000 0.252 360 G HA3 -0.174 3.788 3.960 0.004 0.000 0.252 360 G C -0.335 174.511 174.900 -0.091 0.000 1.085 360 G CA 0.064 45.137 45.100 -0.045 0.000 0.845 360 G HN 0.154 nan 8.290 nan 0.000 0.494 361 V N 0.243 120.126 119.914 -0.051 0.000 2.555 361 V HA 0.323 4.445 4.120 0.004 0.000 0.286 361 V C 0.597 176.637 176.094 -0.090 0.000 1.044 361 V CA -0.180 62.063 62.300 -0.095 0.000 1.026 361 V CB 1.183 32.977 31.823 -0.049 0.000 0.981 361 V HN 0.502 nan 8.190 nan 0.000 0.480 362 N N 5.028 123.633 118.700 -0.159 0.000 2.469 362 N HA 0.595 5.338 4.740 0.004 0.000 0.253 362 N C -0.952 174.591 175.510 0.056 0.000 0.970 362 N CA -0.355 52.659 53.050 -0.060 0.000 0.940 362 N CB 1.366 39.786 38.487 -0.112 0.000 1.128 362 N HN 0.562 nan 8.380 nan 0.000 0.503 363 I N 1.414 122.025 120.570 0.068 0.000 2.404 363 I HA 0.400 4.572 4.170 0.004 0.000 0.293 363 I C -0.107 176.066 176.117 0.094 0.000 0.992 363 I CA -0.681 60.669 61.300 0.084 0.000 1.149 363 I CB 1.425 39.460 38.000 0.059 0.000 1.315 363 I HN 0.484 nan 8.210 nan 0.000 0.446 364 S N 6.781 122.543 115.700 0.103 0.000 2.536 364 S HA 0.821 5.293 4.470 0.004 0.000 0.298 364 S C -0.699 173.946 174.600 0.076 0.000 1.083 364 S CA -0.849 57.403 58.200 0.086 0.000 0.995 364 S CB 2.412 65.664 63.200 0.086 0.000 1.058 364 S HN 0.698 nan 8.310 nan 0.000 0.488 365 M N 2.473 122.113 119.600 0.068 0.000 2.326 365 M HA 0.477 4.959 4.480 0.004 0.000 0.292 365 M C -2.340 174.000 176.300 0.065 0.000 1.081 365 M CA -0.246 55.097 55.300 0.072 0.000 0.919 365 M CB 1.977 34.620 32.600 0.073 0.000 1.634 365 M HN 0.794 nan 8.290 nan 0.000 0.451 366 D N 6.141 126.584 120.400 0.072 0.000 2.404 366 D HA 0.466 5.108 4.640 0.004 0.000 0.267 366 D C -1.598 174.748 176.300 0.077 0.000 1.194 366 D CA 0.026 54.064 54.000 0.062 0.000 0.910 366 D CB 0.592 41.422 40.800 0.050 0.000 1.090 366 D HN 0.638 nan 8.370 nan 0.000 0.511 367 I N 1.563 122.177 120.570 0.074 0.000 2.478 367 I HA 0.155 4.327 4.170 0.004 0.000 0.287 367 I C 0.402 176.555 176.117 0.060 0.000 1.042 367 I CA -0.785 60.564 61.300 0.081 0.000 1.067 367 I CB 2.016 40.073 38.000 0.094 0.000 1.233 367 I HN 0.118 nan 8.210 nan 0.000 0.431 368 S N 7.575 123.308 115.700 0.055 0.000 2.573 368 S HA 0.185 4.657 4.470 0.004 0.000 0.277 368 S C -1.107 173.512 174.600 0.033 0.000 1.346 368 S CA -0.874 57.350 58.200 0.040 0.000 1.034 368 S CB 0.756 63.978 63.200 0.037 0.000 0.879 368 S HN 0.510 nan 8.310 nan 0.000 0.528 369 P HA -0.101 nan 4.420 nan 0.000 0.230 369 P C 0.684 177.989 177.300 0.008 0.000 1.158 369 P CA 0.898 64.007 63.100 0.016 0.000 0.769 369 P CB -0.120 31.588 31.700 0.013 0.000 0.807 370 E N -0.335 119.872 120.200 0.011 0.000 2.158 370 E HA -0.025 4.327 4.350 0.004 0.000 0.191 370 E C 0.828 177.428 176.600 0.001 0.000 0.982 370 E CA 0.055 56.458 56.400 0.004 0.000 0.823 370 E CB -0.468 29.237 29.700 0.008 0.000 0.766 370 E HN 0.098 nan 8.360 nan 0.000 0.468 371 I N 3.296 123.874 120.570 0.014 0.000 2.741 371 I HA -0.026 4.146 4.170 0.004 0.000 0.288 371 I C 0.498 176.602 176.117 -0.022 0.000 1.192 371 I CA 0.492 61.801 61.300 0.015 0.000 1.426 371 I CB -0.281 37.746 38.000 0.045 0.000 1.367 371 I HN 0.164 nan 8.210 nan 0.000 0.563 372 S N 6.734 122.409 115.700 -0.042 0.000 2.661 372 S HA 0.747 5.219 4.470 0.004 0.000 0.285 372 S C -0.944 173.594 174.600 -0.103 0.000 1.138 372 S CA -0.840 57.309 58.200 -0.085 0.000 0.855 372 S CB 2.710 65.856 63.200 -0.090 0.000 1.136 372 S HN 0.359 nan 8.310 nan 0.000 0.484 373 F N 1.177 120.926 119.950 -0.334 0.000 2.520 373 F HA 0.732 5.261 4.527 0.003 0.000 0.322 373 F C -1.371 174.303 175.800 -0.210 0.000 1.103 373 F CA -0.890 56.867 58.000 -0.405 0.000 0.926 373 F CB 1.729 40.215 39.000 -0.858 0.000 1.154 373 F HN 0.521 nan 8.300 nan 0.000 0.453 374 V N 6.182 125.433 119.914 -1.105 0.000 2.370 374 V HA 0.905 5.027 4.120 0.004 0.000 0.283 374 V C 0.294 175.737 176.094 -1.085 0.000 1.023 374 V CA 0.260 62.073 62.300 -0.811 0.000 0.857 374 V CB 0.347 31.918 31.823 -0.420 0.000 0.985 374 V HN 1.264 nan 8.190 nan 0.000 0.443 375 G N 4.315 112.818 108.800 -0.495 0.000 2.315 375 G HA2 0.072 4.034 3.960 0.004 0.000 0.296 375 G HA3 0.072 4.034 3.960 0.004 0.000 0.296 375 G C -0.806 174.303 174.900 0.349 0.000 1.289 375 G CA -0.750 44.343 45.100 -0.012 0.000 0.996 375 G HN 0.760 nan 8.290 nan 0.000 0.487 376 E N 0.303 120.798 120.200 0.491 0.000 2.292 376 E HA 0.279 4.631 4.350 0.004 0.000 0.265 376 E C 1.619 178.406 176.600 0.313 0.000 1.093 376 E CA 0.583 57.199 56.400 0.359 0.000 0.922 376 E CB 0.892 30.782 29.700 0.317 0.000 1.001 376 E HN 0.595 nan 8.360 nan 0.000 0.444 377 Q N 4.148 123.955 119.800 0.012 0.000 2.152 377 Q HA -0.331 4.011 4.340 0.004 0.000 0.206 377 Q C 0.948 176.900 176.000 -0.079 0.000 0.985 377 Q CA 2.212 57.880 55.803 -0.226 0.000 0.863 377 Q CB -0.015 28.372 28.738 -0.586 0.000 0.904 377 Q HN 0.735 nan 8.270 nan 0.000 0.422 378 N N -0.049 118.641 118.700 -0.016 0.000 2.223 378 N HA -0.151 4.591 4.740 0.004 0.000 0.185 378 N C 1.152 176.665 175.510 0.006 0.000 1.016 378 N CA 1.024 54.074 53.050 -0.000 0.000 0.863 378 N CB 0.013 38.516 38.487 0.027 0.000 0.983 378 N HN 0.310 nan 8.380 nan 0.000 0.429 379 D N 0.692 121.125 120.400 0.055 0.000 2.097 379 D HA -0.141 4.501 4.640 0.004 0.000 0.197 379 D C 1.615 177.842 176.300 -0.122 0.000 0.984 379 D CA 0.721 54.756 54.000 0.058 0.000 0.826 379 D CB -0.466 40.487 40.800 0.256 0.000 0.973 379 D HN 0.176 nan 8.370 nan 0.000 0.460 380 F N 1.734 121.332 119.950 -0.587 0.000 2.095 380 F HA -0.221 4.307 4.527 0.002 0.000 0.298 380 F C 2.217 177.771 175.800 -0.411 0.000 1.104 380 F CA 1.074 58.533 58.000 -0.901 0.000 1.232 380 F CB -0.236 37.794 39.000 -1.616 0.000 0.987 380 F HN -0.230 nan 8.300 nan 0.000 0.475 381 V N 0.261 120.070 119.914 -0.175 0.000 2.407 381 V HA -0.294 3.828 4.120 0.004 0.000 0.248 381 V C 2.353 178.350 176.094 -0.161 0.000 1.055 381 V CA 2.241 64.451 62.300 -0.150 0.000 1.049 381 V CB -0.681 31.113 31.823 -0.047 0.000 0.662 381 V HN 0.441 nan 8.190 nan 0.000 0.455 382 E N -0.170 119.960 120.200 -0.116 0.000 2.107 382 E HA -0.155 4.197 4.350 0.004 0.000 0.191 382 E C 2.197 178.741 176.600 -0.094 0.000 0.982 382 E CA 1.252 57.608 56.400 -0.073 0.000 0.809 382 E CB 0.086 29.773 29.700 -0.022 0.000 0.756 382 E HN 0.415 nan 8.360 nan 0.000 0.459 383 V N 0.961 120.798 119.914 -0.128 0.000 2.307 383 V HA -0.247 3.876 4.120 0.004 0.000 0.245 383 V C 2.370 178.353 176.094 -0.186 0.000 1.045 383 V CA 1.375 63.605 62.300 -0.117 0.000 1.024 383 V CB -0.306 31.500 31.823 -0.028 0.000 0.651 383 V HN 0.403 nan 8.190 nan 0.000 0.449 384 M N 0.408 119.802 119.600 -0.343 0.000 2.229 384 M HA 0.000 4.482 4.480 0.004 0.000 0.264 384 M C 2.289 178.479 176.300 -0.184 0.000 1.063 384 M CA 1.705 56.801 55.300 -0.340 0.000 1.114 384 M CB -1.903 30.332 32.600 -0.609 0.000 1.387 384 M HN 0.412 nan 8.290 nan 0.000 0.420 385 G N 0.358 109.067 108.800 -0.151 0.000 2.418 385 G HA2 -0.286 3.676 3.960 0.004 0.000 0.217 385 G HA3 -0.286 3.676 3.960 0.004 0.000 0.217 385 G C 1.524 176.398 174.900 -0.044 0.000 1.158 385 G CA 1.285 46.341 45.100 -0.074 0.000 0.771 385 G HN 0.459 nan 8.290 nan 0.000 0.545 386 N N 0.325 118.993 118.700 -0.052 0.000 2.106 386 N HA -0.100 4.643 4.740 0.004 0.000 0.188 386 N C 2.207 177.703 175.510 -0.024 0.000 1.029 386 N CA 1.470 54.504 53.050 -0.027 0.000 0.848 386 N CB -0.399 38.071 38.487 -0.030 0.000 1.007 386 N HN 0.144 nan 8.380 nan 0.000 0.423 387 V N 1.019 120.902 119.914 -0.051 0.000 2.427 387 V HA -0.141 3.982 4.120 0.004 0.000 0.248 387 V C 2.382 178.462 176.094 -0.022 0.000 1.051 387 V CA 1.157 63.432 62.300 -0.041 0.000 1.048 387 V CB -0.492 31.289 31.823 -0.071 0.000 0.666 387 V HN 0.311 nan 8.190 nan 0.000 0.456 388 L N -0.044 121.160 121.223 -0.031 0.000 2.072 388 L HA -0.162 4.180 4.340 0.004 0.000 0.205 388 L C 2.363 179.224 176.870 -0.014 0.000 1.079 388 L CA 1.993 56.824 54.840 -0.016 0.000 0.752 388 L CB -0.634 41.417 42.059 -0.015 0.000 0.906 388 L HN 0.400 nan 8.230 nan 0.000 0.436 389 D N 0.177 120.581 120.400 0.007 0.000 2.117 389 D HA -0.241 4.401 4.640 0.004 0.000 0.197 389 D C 2.000 178.283 176.300 -0.027 0.000 0.987 389 D CA 1.304 55.322 54.000 0.029 0.000 0.829 389 D CB -0.017 40.829 40.800 0.078 0.000 0.961 389 D HN 0.155 nan 8.370 nan 0.000 0.460 390 N N -0.637 118.074 118.700 0.018 0.000 2.120 390 N HA -0.187 4.555 4.740 0.004 0.000 0.188 390 N C 1.762 177.334 175.510 0.103 0.000 1.024 390 N CA 1.180 54.280 53.050 0.084 0.000 0.852 390 N CB -0.104 38.449 38.487 0.110 0.000 1.003 390 N HN 0.251 nan 8.380 nan 0.000 0.424 391 A N 0.534 123.376 122.820 0.037 0.000 1.933 391 A HA -0.130 4.193 4.320 0.004 0.000 0.218 391 A C 2.674 180.222 177.584 -0.060 0.000 1.175 391 A CA 1.095 53.151 52.037 0.032 0.000 0.628 391 A CB -0.875 18.135 19.000 0.016 0.000 0.814 391 A HN 0.548 nan 8.150 nan 0.000 0.444 392 C N -0.670 118.508 119.300 -0.204 0.000 2.440 392 C HA -0.054 4.409 4.460 0.004 0.000 0.278 392 C C 2.702 177.363 174.990 -0.549 0.000 1.295 392 C CA 1.244 59.990 59.018 -0.453 0.000 1.738 392 C CB -0.996 26.243 27.740 -0.834 0.000 1.987 392 C HN 0.611 nan 8.230 nan 0.000 0.492 393 K N -0.490 119.628 120.400 -0.471 0.000 2.057 393 K HA -0.112 4.211 4.320 0.004 0.000 0.206 393 K C 1.615 177.957 176.600 -0.431 0.000 1.050 393 K CA 1.603 57.625 56.287 -0.442 0.000 0.935 393 K CB -0.250 32.002 32.500 -0.412 0.000 0.715 393 K HN 0.589 nan 8.250 nan 0.000 0.439 394 Y N 0.642 120.876 120.300 -0.110 0.000 2.490 394 Y HA -0.042 4.510 4.550 0.003 0.000 0.285 394 Y C 1.657 177.524 175.900 -0.055 0.000 1.117 394 Y CA -0.350 57.712 58.100 -0.063 0.000 1.262 394 Y CB -0.263 38.172 38.460 -0.041 0.000 1.043 394 Y HN 0.175 nan 8.280 nan 0.000 0.553 395 C N -0.432 118.894 119.300 0.043 0.000 2.705 395 C HA 0.168 4.630 4.460 0.004 0.000 0.365 395 C C 1.812 176.795 174.990 -0.010 0.000 1.353 395 C CA -1.114 57.919 59.018 0.025 0.000 2.339 395 C CB 0.307 28.043 27.740 -0.008 0.000 2.576 395 C HN 0.504 nan 8.230 nan 0.000 0.716 396 L N 0.919 122.146 121.223 0.006 0.000 2.189 396 L HA 0.245 4.587 4.340 0.004 0.000 0.199 396 L C 2.173 178.992 176.870 -0.084 0.000 1.074 396 L CA 2.417 57.247 54.840 -0.017 0.000 0.783 396 L CB -0.724 41.347 42.059 0.022 0.000 0.955 396 L HN 0.994 nan 8.230 nan 0.000 0.460 397 E N -3.352 116.767 120.200 -0.135 0.000 2.629 397 E HA 0.095 4.447 4.350 0.004 0.000 0.203 397 E C -0.360 175.909 176.600 -0.552 0.000 0.939 397 E CA -0.289 55.895 56.400 -0.361 0.000 1.439 397 E CB -0.179 29.214 29.700 -0.512 0.000 1.490 397 E HN 0.207 nan 8.360 nan 0.000 0.804 398 F N 1.377 121.326 119.950 -0.001 0.000 2.495 398 F HA 0.621 5.151 4.527 0.005 0.000 0.327 398 F C -0.491 175.310 175.800 0.001 0.000 1.103 398 F CA -1.194 56.807 58.000 0.003 0.000 0.949 398 F CB 2.396 41.400 39.000 0.007 0.000 1.142 398 F HN -0.223 nan 8.300 nan 0.000 0.457 399 V N 2.370 122.409 119.914 0.207 0.000 2.686 399 V HA 0.394 4.516 4.120 0.004 0.000 0.306 399 V C -0.881 175.287 176.094 0.124 0.000 1.065 399 V CA -0.870 61.503 62.300 0.120 0.000 0.894 399 V CB 2.084 33.941 31.823 0.056 0.000 1.004 399 V HN 0.730 nan 8.190 nan 0.000 0.424 400 E N 4.407 124.667 120.200 0.101 0.000 2.234 400 E HA 0.662 5.015 4.350 0.004 0.000 0.266 400 E C -1.404 175.253 176.600 0.095 0.000 0.877 400 E CA -0.641 55.812 56.400 0.089 0.000 0.758 400 E CB 2.946 32.684 29.700 0.064 0.000 1.170 400 E HN 0.545 nan 8.360 nan 0.000 0.415 401 I N 1.977 122.606 120.570 0.099 0.000 2.474 401 I HA 0.394 4.566 4.170 0.004 0.000 0.294 401 I C -0.033 176.170 176.117 0.144 0.000 1.005 401 I CA -0.478 60.895 61.300 0.122 0.000 1.113 401 I CB 1.764 39.824 38.000 0.100 0.000 1.289 401 I HN 0.506 nan 8.210 nan 0.000 0.436 402 S N 3.978 119.807 115.700 0.215 0.000 2.671 402 S HA 0.988 5.460 4.470 0.004 0.000 0.277 402 S C -0.971 173.841 174.600 0.353 0.000 1.165 402 S CA -0.745 57.604 58.200 0.248 0.000 0.822 402 S CB 2.478 65.808 63.200 0.216 0.000 1.150 402 S HN 0.959 nan 8.310 nan 0.000 0.479 403 A N 0.448 123.473 122.820 0.341 0.000 2.612 403 A HA 0.906 5.228 4.320 0.004 0.000 0.293 403 A C -1.287 176.479 177.584 0.302 0.000 1.075 403 A CA -0.987 51.232 52.037 0.303 0.000 0.680 403 A CB 1.422 20.536 19.000 0.189 0.000 1.279 403 A HN 0.873 nan 8.150 nan 0.000 0.411 404 R N 0.187 120.855 120.500 0.280 0.000 2.643 404 R HA 0.560 4.902 4.340 0.004 0.000 0.269 404 R C -1.385 175.035 176.300 0.199 0.000 1.037 404 R CA -0.680 55.548 56.100 0.213 0.000 0.894 404 R CB 2.359 32.789 30.300 0.218 0.000 1.238 404 R HN 0.847 nan 8.270 nan 0.000 0.459 405 Q N 0.555 120.448 119.800 0.153 0.000 2.399 405 Q HA 0.561 4.903 4.340 0.004 0.000 0.276 405 Q C -0.807 175.290 176.000 0.160 0.000 1.098 405 Q CA -0.994 54.925 55.803 0.193 0.000 0.827 405 Q CB 2.969 31.785 28.738 0.131 0.000 1.386 405 Q HN 0.715 nan 8.270 nan 0.000 0.443 406 T N -3.086 111.604 114.554 0.227 0.000 2.909 406 T HA 0.139 4.492 4.350 0.004 0.000 0.299 406 T C 0.743 175.550 174.700 0.179 0.000 1.073 406 T CA -0.669 61.551 62.100 0.200 0.000 0.999 406 T CB 1.257 70.294 68.868 0.282 0.000 1.098 406 T HN 0.770 nan 8.240 nan 0.000 0.477 407 D N 1.722 122.202 120.400 0.132 0.000 2.558 407 D HA -0.319 4.323 4.640 0.004 0.000 0.190 407 D C 0.835 177.198 176.300 0.105 0.000 1.047 407 D CA 2.420 56.487 54.000 0.111 0.000 0.880 407 D CB -0.315 40.556 40.800 0.119 0.000 0.926 407 D HN 0.672 nan 8.370 nan 0.000 0.465 408 D N -1.097 119.355 120.400 0.087 0.000 2.433 408 D HA 0.084 4.726 4.640 0.004 0.000 0.211 408 D C -0.524 175.603 176.300 -0.289 0.000 1.114 408 D CA -0.150 53.798 54.000 -0.087 0.000 0.837 408 D CB 0.301 40.991 40.800 -0.182 0.000 0.984 408 D HN 0.333 nan 8.370 nan 0.000 0.505 409 H N -0.963 118.197 119.070 0.152 0.000 2.821 409 H HA 0.560 5.118 4.556 0.003 0.000 0.373 409 H C -1.351 174.098 175.328 0.202 0.000 1.165 409 H CA -0.984 55.151 56.048 0.144 0.000 1.154 409 H CB 1.958 31.780 29.762 0.099 0.000 1.765 409 H HN -0.087 nan 8.280 nan 0.000 0.549 410 L N 2.366 123.769 121.223 0.299 0.000 2.325 410 L HA 0.418 4.760 4.340 0.004 0.000 0.281 410 L C -1.328 175.678 176.870 0.225 0.000 1.004 410 L CA -0.460 54.567 54.840 0.311 0.000 0.823 410 L CB 0.542 42.773 42.059 0.288 0.000 1.236 410 L HN 0.679 nan 8.230 nan 0.000 0.415 411 H N 6.011 125.128 119.070 0.079 0.000 2.511 411 H HA 0.620 5.178 4.556 0.004 0.000 0.328 411 H C -0.628 174.476 175.328 -0.375 0.000 1.044 411 H CA -0.652 55.279 56.048 -0.196 0.000 1.212 411 H CB 1.193 30.773 29.762 -0.304 0.000 1.428 411 H HN 0.400 nan 8.280 nan 0.000 0.483 412 I N 4.316 124.718 120.570 -0.280 0.000 2.378 412 I HA 0.246 4.418 4.170 0.004 0.000 0.291 412 I C -0.482 175.395 176.117 -0.399 0.000 0.992 412 I CA -0.765 60.423 61.300 -0.187 0.000 1.154 412 I CB 0.434 38.478 38.000 0.074 0.000 1.315 412 I HN 0.452 nan 8.210 nan 0.000 0.448 413 F N 5.172 125.191 119.950 0.115 0.000 2.444 413 F HA 0.556 5.085 4.527 0.003 0.000 0.342 413 F C 0.182 176.014 175.800 0.052 0.000 1.121 413 F CA -0.954 57.090 58.000 0.073 0.000 0.997 413 F CB 1.849 40.889 39.000 0.066 0.000 1.130 413 F HN -0.002 nan 8.300 nan 0.000 0.454 414 V N 3.179 123.208 119.914 0.193 0.000 2.409 414 V HA 0.340 4.462 4.120 0.004 0.000 0.290 414 V C -0.515 175.641 176.094 0.103 0.000 1.017 414 V CA -0.792 61.577 62.300 0.116 0.000 0.841 414 V CB 1.382 33.239 31.823 0.056 0.000 1.003 414 V HN 0.743 nan 8.190 nan 0.000 0.426 415 E N 3.100 123.357 120.200 0.096 0.000 2.207 415 E HA 0.661 5.013 4.350 0.004 0.000 0.270 415 E C -1.277 175.366 176.600 0.071 0.000 0.927 415 E CA -0.719 55.725 56.400 0.073 0.000 0.799 415 E CB 2.424 32.160 29.700 0.060 0.000 1.172 415 E HN 0.927 nan 8.360 nan 0.000 0.404 416 D N -0.510 119.929 120.400 0.066 0.000 2.559 416 D HA 0.156 4.799 4.640 0.004 0.000 0.250 416 D C -0.600 175.751 176.300 0.085 0.000 1.135 416 D CA -0.753 53.297 54.000 0.082 0.000 0.955 416 D CB 0.929 41.772 40.800 0.072 0.000 1.442 416 D HN 0.317 nan 8.370 nan 0.000 0.471 417 D N -0.385 120.084 120.400 0.115 0.000 2.491 417 D HA 0.222 4.864 4.640 0.004 0.000 0.228 417 D C 0.833 177.187 176.300 0.090 0.000 1.183 417 D CA -0.506 53.562 54.000 0.114 0.000 0.827 417 D CB -0.161 40.756 40.800 0.195 0.000 0.989 417 D HN 0.454 nan 8.370 nan 0.000 0.494 418 G N 0.854 109.703 108.800 0.082 0.000 2.546 418 G HA2 0.369 4.332 3.960 0.004 0.000 0.239 418 G HA3 0.369 4.332 3.960 0.004 0.000 0.239 418 G C -2.398 172.543 174.900 0.069 0.000 1.476 418 G CA -0.990 44.161 45.100 0.085 0.000 1.064 418 G HN 0.080 nan 8.290 nan 0.000 0.561 419 P HA 0.224 nan 4.420 nan 0.000 0.271 419 P C 0.719 178.034 177.300 0.024 0.000 1.218 419 P CA -0.044 63.087 63.100 0.051 0.000 0.780 419 P CB 0.551 32.292 31.700 0.068 0.000 0.901 420 G N 2.002 110.814 108.800 0.021 0.000 2.593 420 G HA2 0.310 4.272 3.960 0.004 0.000 0.279 420 G HA3 0.310 4.272 3.960 0.004 0.000 0.279 420 G C 0.021 174.920 174.900 -0.001 0.000 1.329 420 G CA -0.419 44.691 45.100 0.017 0.000 1.036 420 G HN 0.660 nan 8.290 nan 0.000 0.555 421 I N -3.419 117.156 120.570 0.008 0.000 2.797 421 I HA 0.545 4.718 4.170 0.004 0.000 0.307 421 I C -2.461 173.668 176.117 0.021 0.000 1.033 421 I CA -2.735 58.557 61.300 -0.013 0.000 1.071 421 I CB 2.008 39.990 38.000 -0.029 0.000 1.255 421 I HN 0.130 nan 8.210 nan 0.000 0.445 422 P HA -0.110 nan 4.420 nan 0.000 0.220 422 P C -0.356 176.975 177.300 0.052 0.000 1.000 422 P CA 0.823 63.939 63.100 0.027 0.000 1.063 422 P CB -0.482 31.217 31.700 -0.002 0.000 1.023 439 L N 1.190 122.429 121.223 0.026 0.000 2.653 439 L HA 0.680 5.023 4.340 0.004 0.000 0.257 439 L C -0.677 176.205 176.870 0.021 0.000 0.969 439 L CA -1.087 53.763 54.840 0.017 0.000 0.869 439 L CB 2.527 44.592 42.059 0.011 0.000 1.439 439 L HN 0.723 nan 8.230 nan 0.000 0.414 440 R N 2.208 122.696 120.500 -0.019 0.000 3.151 440 R HA 0.751 5.093 4.340 0.004 0.000 0.231 440 R C -3.045 173.155 176.300 -0.166 0.000 1.511 440 R CA -1.559 54.496 56.100 -0.074 0.000 1.047 440 R CB 1.903 32.123 30.300 -0.133 0.000 1.565 440 R HN 0.286 nan 8.270 nan 0.000 0.513 441 P HA 0.229 nan 4.420 nan 0.000 0.292 441 P C 0.206 177.345 177.300 -0.268 0.000 1.300 441 P CA -0.430 62.541 63.100 -0.215 0.000 0.900 441 P CB 1.484 33.100 31.700 -0.141 0.000 1.139 442 G N 1.100 109.805 108.800 -0.159 0.000 2.894 442 G HA2 -0.207 3.755 3.960 0.004 0.000 0.203 442 G HA3 -0.207 3.755 3.960 0.004 0.000 0.203 442 G C 0.687 175.493 174.900 -0.157 0.000 1.173 442 G CA 0.002 45.016 45.100 -0.144 0.000 0.854 442 G HN 0.709 nan 8.290 nan 0.000 0.510 443 Q N -0.682 118.992 119.800 -0.209 0.000 2.374 443 Q HA -0.185 4.157 4.340 0.004 0.000 0.363 443 Q C 1.421 177.385 176.000 -0.061 0.000 1.274 443 Q CA 0.157 55.873 55.803 -0.145 0.000 1.135 443 Q CB -0.975 27.648 28.738 -0.191 0.000 1.271 443 Q HN 0.402 nan 8.270 nan 0.000 0.304 444 G N 0.667 109.439 108.800 -0.046 0.000 2.777 444 G HA2 0.023 3.985 3.960 0.004 0.000 0.211 444 G HA3 0.023 3.985 3.960 0.004 0.000 0.211 444 G C 1.079 175.974 174.900 -0.009 0.000 1.149 444 G CA 0.482 45.565 45.100 -0.029 0.000 0.785 444 G HN 0.415 nan 8.290 nan 0.000 0.536 445 V N 1.389 121.304 119.914 0.002 0.000 2.255 445 V HA -0.050 4.072 4.120 0.004 0.000 0.247 445 V C 2.689 178.800 176.094 0.028 0.000 1.051 445 V CA 2.120 64.431 62.300 0.020 0.000 1.018 445 V CB -0.746 31.099 31.823 0.037 0.000 0.641 445 V HN 0.384 nan 8.190 nan 0.000 0.445 446 G N -1.306 107.522 108.800 0.046 0.000 3.371 446 G HA2 0.276 4.238 3.960 0.004 0.000 0.248 446 G HA3 0.276 4.238 3.960 0.004 0.000 0.248 446 G C 0.805 175.722 174.900 0.029 0.000 1.161 446 G CA -0.197 44.931 45.100 0.046 0.000 0.796 446 G HN 0.459 nan 8.290 nan 0.000 0.539 447 L N 0.452 121.682 121.223 0.011 0.000 2.910 447 L HA 0.268 4.610 4.340 0.004 0.000 0.252 447 L C 2.449 179.311 176.870 -0.014 0.000 1.195 447 L CA -0.049 54.786 54.840 -0.008 0.000 1.003 447 L CB 0.558 42.602 42.059 -0.024 0.000 1.328 447 L HN 0.234 nan 8.230 nan 0.000 0.540 448 A N 0.256 123.074 122.820 -0.004 0.000 1.908 448 A HA -0.149 4.173 4.320 0.004 0.000 0.218 448 A C 2.204 179.786 177.584 -0.003 0.000 1.181 448 A CA 1.794 53.829 52.037 -0.004 0.000 0.627 448 A CB -0.404 18.598 19.000 0.003 0.000 0.818 448 A HN 0.196 nan 8.150 nan 0.000 0.445 449 V N -0.318 119.596 119.914 -0.001 0.000 2.307 449 V HA -0.218 3.904 4.120 0.004 0.000 0.245 449 V C 3.062 179.154 176.094 -0.004 0.000 1.045 449 V CA 1.874 64.176 62.300 0.003 0.000 1.024 449 V CB -1.200 30.625 31.823 0.004 0.000 0.651 449 V HN 0.627 nan 8.190 nan 0.000 0.449 450 A N -0.010 122.795 122.820 -0.025 0.000 1.883 450 A HA -0.243 4.079 4.320 0.004 0.000 0.217 450 A C 2.371 179.918 177.584 -0.062 0.000 1.186 450 A CA 1.922 53.927 52.037 -0.053 0.000 0.624 450 A CB -0.533 18.421 19.000 -0.077 0.000 0.822 450 A HN 0.495 nan 8.150 nan 0.000 0.444 451 R N -0.347 120.122 120.500 -0.051 0.000 2.091 451 R HA -0.153 4.189 4.340 0.004 0.000 0.238 451 R C 2.164 178.452 176.300 -0.019 0.000 1.136 451 R CA 1.633 57.704 56.100 -0.049 0.000 0.959 451 R CB -0.393 29.885 30.300 -0.037 0.000 0.856 451 R HN 0.717 nan 8.270 nan 0.000 0.437 452 E N 0.623 120.824 120.200 0.001 0.000 2.023 452 E HA -0.203 4.149 4.350 0.004 0.000 0.196 452 E C 2.089 178.724 176.600 0.059 0.000 1.003 452 E CA 1.403 57.818 56.400 0.024 0.000 0.809 452 E CB -0.211 29.505 29.700 0.027 0.000 0.755 452 E HN 0.319 nan 8.360 nan 0.000 0.449 453 I N 1.484 122.102 120.570 0.080 0.000 2.226 453 I HA -0.264 3.908 4.170 0.004 0.000 0.245 453 I C 2.898 179.168 176.117 0.254 0.000 1.100 453 I CA 1.605 63.013 61.300 0.180 0.000 1.374 453 I CB -0.787 37.317 38.000 0.174 0.000 1.057 453 I HN 0.271 nan 8.210 nan 0.000 0.413 454 T N -1.387 113.211 114.554 0.072 0.000 2.788 454 T HA -0.232 4.120 4.350 0.004 0.000 0.268 454 T C 1.712 176.464 174.700 0.086 0.000 1.044 454 T CA 1.514 63.594 62.100 -0.034 0.000 1.139 454 T CB -0.381 68.303 68.868 -0.307 0.000 0.867 454 T HN 0.268 nan 8.240 nan 0.000 0.454 455 E N 1.762 121.995 120.200 0.056 0.000 2.097 455 E HA -0.202 4.150 4.350 0.004 0.000 0.196 455 E C 2.365 179.012 176.600 0.079 0.000 1.000 455 E CA 1.651 58.081 56.400 0.051 0.000 0.804 455 E CB -0.601 29.116 29.700 0.028 0.000 0.740 455 E HN 0.735 nan 8.360 nan 0.000 0.454 456 Q N -1.138 118.727 119.800 0.108 0.000 2.096 456 Q HA -0.176 4.166 4.340 0.004 0.000 0.204 456 Q C 1.196 177.174 176.000 -0.035 0.000 0.982 456 Q CA 1.569 57.387 55.803 0.025 0.000 0.850 456 Q CB -0.260 28.484 28.738 0.009 0.000 0.901 456 Q HN 0.456 nan 8.270 nan 0.000 0.422 457 Y N -0.332 120.052 120.300 0.140 0.000 2.471 457 Y HA 0.244 4.797 4.550 0.005 0.000 0.321 457 Y C 0.736 176.711 175.900 0.125 0.000 1.195 457 Y CA 0.193 58.403 58.100 0.183 0.000 1.272 457 Y CB -0.330 38.361 38.460 0.386 0.000 1.097 457 Y HN 0.124 nan 8.280 nan 0.000 0.507 458 A N -0.238 122.674 122.820 0.154 0.000 2.745 458 A HA -0.128 4.194 4.320 0.004 0.000 0.296 458 A C 1.022 178.688 177.584 0.137 0.000 1.500 458 A CA 0.878 52.983 52.037 0.113 0.000 0.766 458 A CB -1.673 17.381 19.000 0.090 0.000 1.030 458 A HN 0.620 nan 8.150 nan 0.000 0.489 459 G N -1.707 107.157 108.800 0.106 0.000 3.175 459 G HA2 0.829 4.791 3.960 0.004 0.000 0.255 459 G HA3 0.829 4.791 3.960 0.004 0.000 0.255 459 G C -0.636 174.233 174.900 -0.051 0.000 1.352 459 G CA 0.167 45.283 45.100 0.027 0.000 1.037 459 G HN 1.531 nan 8.290 nan 0.000 0.556 460 Q N -1.814 117.912 119.800 -0.125 0.000 2.575 460 Q HA 0.611 4.953 4.340 0.004 0.000 0.290 460 Q C -1.913 173.990 176.000 -0.161 0.000 0.963 460 Q CA -0.888 54.845 55.803 -0.117 0.000 0.783 460 Q CB 1.792 30.489 28.738 -0.068 0.000 1.467 460 Q HN 0.448 nan 8.270 nan 0.000 0.402 461 I N 1.839 122.333 120.570 -0.126 0.000 2.406 461 I HA 0.502 4.675 4.170 0.004 0.000 0.290 461 I C -0.821 175.254 176.117 -0.071 0.000 0.999 461 I CA -0.922 60.306 61.300 -0.121 0.000 1.124 461 I CB 1.585 39.512 38.000 -0.122 0.000 1.289 461 I HN 0.520 nan 8.210 nan 0.000 0.441 462 I N 5.259 125.800 120.570 -0.049 0.000 2.545 462 I HA 0.625 4.797 4.170 0.004 0.000 0.292 462 I C -0.118 175.999 176.117 0.000 0.000 1.040 462 I CA -0.614 60.676 61.300 -0.017 0.000 1.068 462 I CB 2.134 40.138 38.000 0.006 0.000 1.251 462 I HN 0.555 nan 8.210 nan 0.000 0.424 463 A N 4.266 127.081 122.820 -0.008 0.000 2.304 463 A HA 0.878 5.200 4.320 0.004 0.000 0.323 463 A C -0.224 177.361 177.584 0.001 0.000 1.195 463 A CA -0.309 51.724 52.037 -0.008 0.000 0.826 463 A CB 1.083 20.062 19.000 -0.034 0.000 1.184 463 A HN 0.783 nan 8.150 nan 0.000 0.496 464 S N 1.257 116.964 115.700 0.011 0.000 2.720 464 S HA 0.633 5.105 4.470 0.004 0.000 0.287 464 S C -1.355 173.247 174.600 0.004 0.000 1.168 464 S CA -0.925 57.279 58.200 0.007 0.000 0.832 464 S CB 1.168 64.379 63.200 0.019 0.000 1.166 464 S HN 0.549 nan 8.310 nan 0.000 0.493 465 D N 1.718 122.117 120.400 -0.001 0.000 2.304 465 D HA 0.439 5.081 4.640 0.004 0.000 0.250 465 D C -0.269 176.030 176.300 -0.001 0.000 1.107 465 D CA 0.167 54.167 54.000 0.001 0.000 0.885 465 D CB 1.694 42.495 40.800 0.002 0.000 1.192 465 D HN 0.458 nan 8.370 nan 0.000 0.436 466 S N 1.374 117.076 115.700 0.003 0.000 2.608 466 S HA 0.271 4.743 4.470 0.004 0.000 0.291 466 S C 1.349 175.945 174.600 -0.007 0.000 1.146 466 S CA -0.761 57.439 58.200 -0.001 0.000 1.043 466 S CB 0.926 64.134 63.200 0.013 0.000 1.037 466 S HN 0.410 nan 8.310 nan 0.000 0.520 467 L N 3.295 124.506 121.223 -0.020 0.000 2.275 467 L HA 0.017 4.359 4.340 0.004 0.000 0.215 467 L C 1.806 178.663 176.870 -0.022 0.000 1.119 467 L CA 0.725 55.549 54.840 -0.025 0.000 0.790 467 L CB -0.327 41.708 42.059 -0.040 0.000 0.919 467 L HN 0.695 nan 8.230 nan 0.000 0.443 468 L N -0.723 120.491 121.223 -0.014 0.000 2.362 468 L HA -0.035 4.307 4.340 0.004 0.000 0.219 468 L C 1.705 178.587 176.870 0.020 0.000 1.134 468 L CA 0.966 55.803 54.840 -0.005 0.000 0.807 468 L CB -0.450 41.621 42.059 0.020 0.000 0.927 468 L HN 0.521 nan 8.230 nan 0.000 0.447 469 G N -1.319 107.492 108.800 0.018 0.000 2.316 469 G HA2 -0.182 3.780 3.960 0.004 0.000 0.203 469 G HA3 -0.182 3.780 3.960 0.004 0.000 0.203 469 G C 0.516 175.434 174.900 0.030 0.000 0.999 469 G CA -0.245 44.870 45.100 0.025 0.000 0.649 469 G HN 0.483 nan 8.290 nan 0.000 0.489 470 G N 0.295 109.115 108.800 0.035 0.000 2.945 470 G HA2 0.797 4.759 3.960 0.004 0.000 0.156 470 G HA3 0.797 4.759 3.960 0.004 0.000 0.156 470 G C 0.408 175.318 174.900 0.016 0.000 1.375 470 G CA 0.476 45.594 45.100 0.031 0.000 1.039 470 G HN 1.466 nan 8.290 nan 0.000 0.586 471 A N -0.693 122.131 122.820 0.007 0.000 2.304 471 A HA 0.689 5.011 4.320 0.004 0.000 0.301 471 A C 0.222 177.818 177.584 0.019 0.000 1.132 471 A CA -0.495 51.540 52.037 -0.004 0.000 0.819 471 A CB 0.644 19.618 19.000 -0.042 0.000 1.094 471 A HN 0.584 nan 8.150 nan 0.000 0.492 472 R N 2.899 123.415 120.500 0.027 0.000 2.320 472 R HA 0.433 4.775 4.340 0.004 0.000 0.319 472 R C -1.168 175.179 176.300 0.079 0.000 0.969 472 R CA -0.501 55.635 56.100 0.060 0.000 0.857 472 R CB 0.466 30.795 30.300 0.048 0.000 1.160 472 R HN 0.681 nan 8.270 nan 0.000 0.491 473 M N 3.171 122.821 119.600 0.084 0.000 2.157 473 M HA 0.232 4.714 4.480 0.004 0.000 0.354 473 M C -0.283 176.078 176.300 0.102 0.000 1.170 473 M CA -0.180 55.156 55.300 0.060 0.000 1.060 473 M CB 1.209 33.817 32.600 0.012 0.000 1.615 473 M HN 0.572 nan 8.290 nan 0.000 0.460 474 E N 3.060 123.308 120.200 0.080 0.000 2.133 474 E HA 0.482 4.834 4.350 0.004 0.000 0.274 474 E C -1.518 175.012 176.600 -0.117 0.000 0.930 474 E CA -0.511 55.898 56.400 0.015 0.000 0.770 474 E CB 1.319 31.107 29.700 0.146 0.000 1.104 474 E HN 0.470 nan 8.360 nan 0.000 0.403 475 V N 5.675 125.467 119.914 -0.204 0.000 2.328 475 V HA 0.228 4.351 4.120 0.004 0.000 0.278 475 V C -0.252 175.653 176.094 -0.314 0.000 1.021 475 V CA -0.721 61.419 62.300 -0.266 0.000 0.838 475 V CB 1.249 32.934 31.823 -0.229 0.000 0.999 475 V HN 0.500 nan 8.190 nan 0.000 0.447 476 V N 5.874 125.569 119.914 -0.366 0.000 2.398 476 V HA 0.512 4.634 4.120 0.004 0.000 0.286 476 V C -0.485 175.425 176.094 -0.307 0.000 1.026 476 V CA -0.459 61.637 62.300 -0.341 0.000 0.868 476 V CB 1.337 32.945 31.823 -0.358 0.000 0.982 476 V HN 0.631 nan 8.190 nan 0.000 0.443 477 F N 2.698 122.651 119.950 0.006 0.000 2.427 477 F HA 0.733 5.262 4.527 0.003 0.000 0.346 477 F C 0.982 176.887 175.800 0.176 0.000 1.120 477 F CA -0.192 57.893 58.000 0.141 0.000 1.033 477 F CB 1.762 40.899 39.000 0.228 0.000 1.126 477 F HN 0.624 nan 8.300 nan 0.000 0.462 478 G N 1.116 110.131 108.800 0.358 0.000 2.574 478 G HA2 0.423 4.385 3.960 0.004 0.000 0.248 478 G HA3 0.423 4.385 3.960 0.004 0.000 0.248 478 G C -0.213 174.764 174.900 0.129 0.000 1.422 478 G CA -1.039 44.159 45.100 0.164 0.000 1.051 478 G HN 0.692 nan 8.290 nan 0.000 0.560 479 R N -0.706 119.795 120.500 0.002 0.000 3.225 479 R HA -0.125 4.217 4.340 0.004 0.000 0.245 479 R C 0.299 176.612 176.300 0.023 0.000 0.928 479 R CA 0.393 56.507 56.100 0.024 0.000 0.632 479 R CB -0.828 29.513 30.300 0.069 0.000 1.038 479 R HN 0.384 nan 8.270 nan 0.000 0.461 480 Q N -0.165 119.619 119.800 -0.026 0.000 2.220 480 Q HA 0.045 4.387 4.340 0.004 0.000 0.205 480 Q C -0.021 175.967 176.000 -0.020 0.000 0.865 480 Q CA 0.020 55.798 55.803 -0.042 0.000 0.960 480 Q CB 0.310 29.035 28.738 -0.021 0.000 1.097 480 Q HN 0.423 nan 8.270 nan 0.000 0.493 481 H N 3.125 122.144 119.070 -0.085 0.000 2.964 481 H HA 0.011 4.569 4.556 0.004 0.000 0.328 481 H C -1.263 174.018 175.328 -0.077 0.000 1.030 481 H CA -1.003 55.004 56.048 -0.068 0.000 1.445 481 H CB 1.048 30.776 29.762 -0.057 0.000 1.449 481 H HN -0.046 nan 8.280 nan 0.000 0.581 482 P HA -0.063 nan 4.420 nan 0.000 0.230 482 P C -0.294 176.861 177.300 -0.242 0.000 1.158 482 P CA 0.746 63.668 63.100 -0.296 0.000 0.769 482 P CB 0.358 31.887 31.700 -0.284 0.000 0.807 483 T N -2.497 111.901 114.554 -0.259 0.000 2.887 483 T HA 0.661 5.013 4.350 0.004 0.000 0.292 483 T C -1.154 173.593 174.700 0.078 0.000 1.087 483 T CA -0.658 61.399 62.100 -0.073 0.000 1.009 483 T CB 2.376 71.205 68.868 -0.064 0.000 1.203 483 T HN 0.124 nan 8.240 nan 0.000 0.518 484 Q N -0.638 119.189 119.800 0.045 0.000 2.617 484 Q HA 0.459 4.801 4.340 0.004 0.000 0.270 484 Q C -1.875 174.136 176.000 0.018 0.000 0.967 484 Q CA -1.102 54.729 55.803 0.047 0.000 0.887 484 Q CB 1.023 29.780 28.738 0.030 0.000 1.516 484 Q HN 0.659 nan 8.270 nan 0.000 0.395 485 K N 1.322 121.730 120.400 0.014 0.000 2.249 485 K HA 0.655 4.978 4.320 0.004 0.000 0.280 485 K C -0.519 176.080 176.600 -0.001 0.000 1.033 485 K CA -0.320 55.969 56.287 0.004 0.000 0.946 485 K CB 0.839 33.341 32.500 0.003 0.000 1.005 485 K HN 0.761 nan 8.250 nan 0.000 0.469 486 E N 1.035 121.234 120.200 -0.003 0.000 2.421 486 E HA -0.051 4.301 4.350 0.004 0.000 0.281 486 E C -1.436 175.161 176.600 -0.005 0.000 1.260 486 E CA -0.408 55.989 56.400 -0.004 0.000 1.021 486 E CB 0.147 29.844 29.700 -0.005 0.000 1.325 486 E HN 0.501 nan 8.360 nan 0.000 0.388 487 E N 0.000 120.197 120.200 -0.004 0.000 2.725 487 E HA 0.000 4.352 4.350 0.004 0.000 0.291 487 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 487 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 487 E HN 0.000 nan 8.360 nan 0.000 0.440