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 2vsp_1_A DATA FIRST_RESID 374 DATA SEQUENCE MKPKLCRLAK GENGYGFHLN AIRGLPGSFI KEVQKGGPAD LAGLEDEDVI DATA SEQUENCE IEVNGVNVLD EPYEKVVDRI QSSGKNVTLL VCG 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 374 M HA 0.000 nan 4.480 nan 0.000 0.227 374 M C 0.000 176.293 176.300 -0.012 0.000 1.140 374 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 374 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 375 K N 2.084 122.476 120.400 -0.013 0.000 2.345 375 K HA 0.891 5.208 4.320 -0.005 0.000 0.255 375 K C -3.381 173.211 176.600 -0.014 0.000 0.934 375 K CA -1.541 54.739 56.287 -0.013 0.000 0.801 375 K CB 1.032 33.524 32.500 -0.013 0.000 1.137 375 K HN 0.144 nan 8.250 nan 0.000 0.424 376 P HA 0.453 nan 4.420 nan 0.000 0.296 376 P C -1.241 176.047 177.300 -0.020 0.000 1.306 376 P CA -0.532 62.559 63.100 -0.016 0.000 0.818 376 P CB 0.900 32.592 31.700 -0.013 0.000 0.969 377 K N 2.299 122.683 120.400 -0.026 0.000 2.324 377 K HA 0.611 4.928 4.320 -0.005 0.000 0.253 377 K C -1.089 175.488 176.600 -0.037 0.000 0.932 377 K CA -1.031 55.237 56.287 -0.032 0.000 0.799 377 K CB 1.967 34.444 32.500 -0.038 0.000 1.154 377 K HN 0.256 nan 8.250 nan 0.000 0.425 378 L N 3.875 125.078 121.223 -0.034 0.000 2.305 378 L HA 0.557 4.894 4.340 -0.005 0.000 0.284 378 L C -0.951 175.894 176.870 -0.042 0.000 1.013 378 L CA -0.232 54.586 54.840 -0.037 0.000 0.819 378 L CB 0.815 42.858 42.059 -0.027 0.000 1.227 378 L HN 0.971 nan 8.230 nan 0.000 0.417 379 C N 2.987 122.254 119.300 -0.055 0.000 3.241 379 C HA 0.797 5.254 4.460 -0.005 0.000 0.312 379 C C -0.745 174.206 174.990 -0.065 0.000 1.350 379 C CA -1.112 57.872 59.018 -0.057 0.000 1.415 379 C CB 2.003 29.704 27.740 -0.066 0.000 1.770 379 C HN 1.030 nan 8.230 nan 0.000 0.466 380 R N 1.573 122.043 120.500 -0.050 0.000 2.451 380 R HA 0.705 5.042 4.340 -0.005 0.000 0.307 380 R C -1.624 174.659 176.300 -0.029 0.000 0.965 380 R CA -0.555 55.519 56.100 -0.045 0.000 0.865 380 R CB 0.911 31.198 30.300 -0.022 0.000 1.174 380 R HN 0.907 nan 8.270 nan 0.000 0.455 381 L N 3.562 124.754 121.223 -0.052 0.000 2.292 381 L HA 0.556 4.894 4.340 -0.005 0.000 0.284 381 L C 0.146 177.103 176.870 0.144 0.000 1.065 381 L CA -0.758 54.094 54.840 0.021 0.000 0.806 381 L CB 1.774 43.796 42.059 -0.062 0.000 1.175 381 L HN 0.686 nan 8.230 nan 0.000 0.431 382 A N 3.923 126.849 122.820 0.176 0.000 2.260 382 A HA 0.344 4.661 4.320 -0.005 0.000 0.308 382 A C -0.123 177.592 177.584 0.218 0.000 1.254 382 A CA -0.593 51.554 52.037 0.184 0.000 0.874 382 A CB 0.520 19.577 19.000 0.095 0.000 1.153 382 A HN 0.734 nan 8.150 nan 0.000 0.527 383 K N 1.870 122.376 120.400 0.177 0.000 2.485 383 K HA 0.281 4.598 4.320 -0.005 0.000 0.277 383 K C 0.756 177.313 176.600 -0.072 0.000 0.990 383 K CA 0.843 57.047 56.287 -0.139 0.000 0.994 383 K CB 0.404 32.692 32.500 -0.353 0.000 0.906 383 K HN 0.825 nan 8.250 nan 0.000 0.488 384 G N 1.201 109.944 108.800 -0.095 0.000 2.705 384 G HA2 0.327 4.284 3.960 -0.005 0.000 0.299 384 G HA3 0.327 4.284 3.960 -0.005 0.000 0.299 384 G C 0.733 175.589 174.900 -0.072 0.000 1.315 384 G CA 0.158 45.228 45.100 -0.049 0.000 1.045 384 G HN 0.731 nan 8.290 nan 0.000 0.517 385 E N -0.685 119.488 120.200 -0.044 0.000 2.187 385 E HA -0.194 4.153 4.350 -0.005 0.000 0.199 385 E C 1.119 177.684 176.600 -0.060 0.000 1.004 385 E CA 1.780 58.153 56.400 -0.045 0.000 0.813 385 E CB -0.521 29.163 29.700 -0.026 0.000 0.736 385 E HN 0.521 nan 8.360 nan 0.000 0.468 386 N N -0.781 117.882 118.700 -0.062 0.000 2.757 386 N HA 0.490 5.227 4.740 -0.005 0.000 0.296 386 N C 0.287 175.730 175.510 -0.113 0.000 1.874 386 N CA 0.447 53.454 53.050 -0.073 0.000 0.885 386 N CB 1.268 39.732 38.487 -0.039 0.000 1.242 386 N HN 0.651 nan 8.380 nan 0.000 0.488 387 G N 0.284 108.972 108.800 -0.187 0.000 2.593 387 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.237 387 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.237 387 G C 0.001 174.737 174.900 -0.272 0.000 1.312 387 G CA -0.284 44.627 45.100 -0.315 0.000 0.896 387 G HN 0.306 nan 8.290 nan 0.000 0.574 388 Y N 1.629 121.894 120.300 -0.058 0.000 2.511 388 Y HA 0.381 4.928 4.550 -0.006 0.000 0.279 388 Y C 2.340 178.326 175.900 0.145 0.000 1.157 388 Y CA 1.170 59.311 58.100 0.069 0.000 1.300 388 Y CB 0.038 38.607 38.460 0.183 0.000 1.052 388 Y HN 2.032 nan 8.280 nan 0.000 0.529 389 G N 0.790 109.674 108.800 0.140 0.000 2.248 389 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.263 389 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.263 389 G C -0.322 174.733 174.900 0.259 0.000 1.082 389 G CA 0.317 45.500 45.100 0.138 0.000 0.863 389 G HN 0.470 nan 8.290 nan 0.000 0.495 390 F N -2.204 117.714 119.950 -0.053 0.000 2.807 390 F HA 0.786 5.310 4.527 -0.004 0.000 0.316 390 F C -0.807 174.878 175.800 -0.191 0.000 1.162 390 F CA -1.894 56.084 58.000 -0.037 0.000 0.910 390 F CB 0.876 39.889 39.000 0.020 0.000 1.314 390 F HN 0.147 nan 8.300 nan 0.000 0.454 391 H N 1.622 120.720 119.070 0.047 0.000 2.679 391 H HA 0.560 5.115 4.556 -0.001 0.000 0.367 391 H C -1.120 174.270 175.328 0.104 0.000 1.162 391 H CA -0.826 55.175 56.048 -0.078 0.000 1.181 391 H CB 2.845 32.596 29.762 -0.017 0.000 1.693 391 H HN 0.569 nan 8.280 nan 0.000 0.538 392 L N 2.486 123.812 121.223 0.172 0.000 2.292 392 L HA 0.186 4.523 4.340 -0.005 0.000 0.284 392 L C 0.190 177.141 176.870 0.136 0.000 1.065 392 L CA -0.374 54.584 54.840 0.196 0.000 0.806 392 L CB 0.911 43.082 42.059 0.186 0.000 1.175 392 L HN 0.502 nan 8.230 nan 0.000 0.431 393 N N 1.873 120.431 118.700 -0.236 0.000 2.362 393 N HA 0.781 5.518 4.740 -0.005 0.000 0.299 393 N C -1.121 173.944 175.510 -0.741 0.000 1.170 393 N CA -0.311 52.434 53.050 -0.507 0.000 0.825 393 N CB 2.194 40.319 38.487 -0.602 0.000 1.299 393 N HN 0.681 nan 8.380 nan 0.000 0.502 394 A N 1.304 123.758 122.820 -0.609 0.000 2.437 394 A HA 0.782 5.100 4.320 -0.005 0.000 0.292 394 A C -0.934 176.592 177.584 -0.096 0.000 1.173 394 A CA -0.550 51.298 52.037 -0.314 0.000 0.785 394 A CB 0.859 19.651 19.000 -0.346 0.000 1.351 394 A HN 0.586 nan 8.150 nan 0.000 0.431 395 I N 0.014 120.648 120.570 0.107 0.000 2.603 395 I HA 0.533 4.700 4.170 -0.005 0.000 0.300 395 I C 1.194 177.330 176.117 0.031 0.000 1.017 395 I CA -0.905 60.448 61.300 0.089 0.000 1.098 395 I CB 1.941 40.036 38.000 0.157 0.000 1.279 395 I HN 0.857 nan 8.210 nan 0.000 0.437 396 R N 3.975 124.479 120.500 0.007 0.000 4.113 396 R HA 0.437 4.774 4.340 -0.005 0.000 0.179 396 R C 0.886 177.190 176.300 0.007 0.000 1.781 396 R CA 0.476 56.568 56.100 -0.013 0.000 1.402 396 R CB -1.343 28.947 30.300 -0.017 0.000 1.375 396 R HN 1.157 nan 8.270 nan 0.000 0.786 397 G N -0.054 108.758 108.800 0.019 0.000 2.184 397 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.206 397 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.206 397 G C 0.319 175.240 174.900 0.035 0.000 0.995 397 G CA -0.117 45.000 45.100 0.028 0.000 0.651 397 G HN 0.594 nan 8.290 nan 0.000 0.511 398 L N 2.130 123.378 121.223 0.042 0.000 2.578 398 L HA 0.246 4.583 4.340 -0.005 0.000 0.279 398 L C -1.256 175.659 176.870 0.074 0.000 1.227 398 L CA -1.048 53.826 54.840 0.056 0.000 0.900 398 L CB 0.135 42.236 42.059 0.069 0.000 1.144 398 L HN 0.061 nan 8.230 nan 0.000 0.496 399 P HA 0.448 nan 4.420 nan 0.000 0.276 399 P C -0.091 177.276 177.300 0.112 0.000 1.252 399 P CA -0.069 63.080 63.100 0.081 0.000 0.802 399 P CB 1.142 32.878 31.700 0.060 0.000 1.035 400 G N -0.310 108.564 108.800 0.123 0.000 2.663 400 G HA2 0.128 4.085 3.960 -0.005 0.000 0.686 400 G HA3 0.128 4.085 3.960 -0.005 0.000 0.686 400 G C -0.996 174.032 174.900 0.214 0.000 1.246 400 G CA -0.726 44.466 45.100 0.154 0.000 0.795 400 G HN 0.551 nan 8.290 nan 0.000 0.627 401 S N -0.131 115.698 115.700 0.216 0.000 2.538 401 S HA 0.879 5.346 4.470 -0.005 0.000 0.288 401 S C -0.471 174.274 174.600 0.242 0.000 1.108 401 S CA -0.221 58.097 58.200 0.196 0.000 0.971 401 S CB 1.338 64.635 63.200 0.163 0.000 1.041 401 S HN 1.456 nan 8.310 nan 0.000 0.483 402 F N 0.017 120.051 119.950 0.139 0.000 2.603 402 F HA 0.771 5.294 4.527 -0.006 0.000 0.317 402 F C -0.807 175.083 175.800 0.149 0.000 1.066 402 F CA -1.494 56.569 58.000 0.104 0.000 0.941 402 F CB 0.491 39.531 39.000 0.066 0.000 1.291 402 F HN 0.331 nan 8.300 nan 0.000 0.472 403 I N 2.110 122.850 120.570 0.284 0.000 2.575 403 I HA 0.225 4.392 4.170 -0.005 0.000 0.285 403 I C 0.595 176.880 176.117 0.280 0.000 1.085 403 I CA 0.034 61.477 61.300 0.238 0.000 1.403 403 I CB 1.430 39.470 38.000 0.066 0.000 1.409 403 I HN 0.756 nan 8.210 nan 0.000 0.557 404 K N 3.271 123.831 120.400 0.267 0.000 2.362 404 K HA 0.228 4.545 4.320 -0.005 0.000 0.203 404 K C -0.026 176.700 176.600 0.209 0.000 1.198 404 K CA 0.805 57.223 56.287 0.218 0.000 0.908 404 K CB 0.617 33.193 32.500 0.126 0.000 1.236 404 K HN 0.546 nan 8.250 nan 0.000 0.487 405 E N 0.993 121.347 120.200 0.256 0.000 3.666 405 E HA 0.211 4.558 4.350 -0.005 0.000 0.230 405 E C -1.424 175.312 176.600 0.227 0.000 1.235 405 E CA -0.312 56.221 56.400 0.221 0.000 1.096 405 E CB 1.692 31.532 29.700 0.233 0.000 1.287 405 E HN -0.128 nan 8.360 nan 0.000 0.406 406 V N 2.397 122.424 119.914 0.189 0.000 2.425 406 V HA -0.063 4.054 4.120 -0.005 0.000 0.276 406 V C 0.617 176.789 176.094 0.130 0.000 1.017 406 V CA 0.272 62.673 62.300 0.169 0.000 1.062 406 V CB 0.485 32.371 31.823 0.104 0.000 0.997 406 V HN 0.581 nan 8.190 nan 0.000 0.476 407 Q N 4.096 123.977 119.800 0.134 0.000 2.281 407 Q HA 0.109 4.447 4.340 -0.005 0.000 0.267 407 Q C 0.277 176.322 176.000 0.075 0.000 1.053 407 Q CA -0.540 55.321 55.803 0.097 0.000 0.905 407 Q CB 0.404 29.195 28.738 0.089 0.000 1.195 407 Q HN 0.619 nan 8.270 nan 0.000 0.398 408 K N 3.199 123.635 120.400 0.060 0.000 2.491 408 K HA 0.027 4.345 4.320 -0.005 0.000 0.279 408 K C 0.747 177.371 176.600 0.041 0.000 1.026 408 K CA 1.560 57.875 56.287 0.046 0.000 1.070 408 K CB -0.219 32.304 32.500 0.038 0.000 0.887 408 K HN 0.818 nan 8.250 nan 0.000 0.481 409 G N 2.319 111.142 108.800 0.038 0.000 2.179 409 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.260 409 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.260 409 G C 0.517 175.441 174.900 0.041 0.000 0.977 409 G CA 0.142 45.262 45.100 0.034 0.000 0.641 409 G HN 0.997 nan 8.290 nan 0.000 0.533 410 G N 0.040 108.872 108.800 0.054 0.000 2.580 410 G HA2 0.568 4.525 3.960 -0.005 0.000 0.278 410 G HA3 0.568 4.525 3.960 -0.005 0.000 0.278 410 G C -0.490 174.457 174.900 0.078 0.000 1.212 410 G CA -0.186 44.955 45.100 0.068 0.000 0.939 410 G HN 0.106 nan 8.290 nan 0.000 0.513 411 P HA -0.147 nan 4.420 nan 0.000 0.214 411 P C 2.195 179.550 177.300 0.093 0.000 1.163 411 P CA 2.401 65.569 63.100 0.114 0.000 0.889 411 P CB 0.074 31.888 31.700 0.190 0.000 0.790 412 A N -0.167 122.729 122.820 0.126 0.000 1.908 412 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 412 A C 2.249 179.832 177.584 -0.001 0.000 1.181 412 A CA 2.365 54.415 52.037 0.022 0.000 0.627 412 A CB -1.734 17.271 19.000 0.009 0.000 0.818 412 A HN 0.190 nan 8.150 nan 0.000 0.445 413 D N 0.012 120.436 120.400 0.039 0.000 2.104 413 D HA -0.141 4.496 4.640 -0.005 0.000 0.194 413 D C 1.798 178.107 176.300 0.014 0.000 0.994 413 D CA 1.526 55.542 54.000 0.026 0.000 0.830 413 D CB -0.305 40.520 40.800 0.042 0.000 0.959 413 D HN 0.429 nan 8.370 nan 0.000 0.452 414 L N -0.062 121.174 121.223 0.022 0.000 2.141 414 L HA 0.002 4.340 4.340 -0.005 0.000 0.209 414 L C 2.429 179.301 176.870 0.004 0.000 1.094 414 L CA 0.992 55.841 54.840 0.015 0.000 0.763 414 L CB -0.460 41.613 42.059 0.023 0.000 0.908 414 L HN 0.059 nan 8.230 nan 0.000 0.437 415 A N -0.431 122.387 122.820 -0.003 0.000 2.239 415 A HA 0.235 4.553 4.320 -0.005 0.000 0.209 415 A C 1.795 179.359 177.584 -0.034 0.000 1.171 415 A CA 0.925 52.950 52.037 -0.020 0.000 0.768 415 A CB -0.479 18.502 19.000 -0.032 0.000 0.790 415 A HN 0.560 nan 8.150 nan 0.000 0.478 416 G N -1.716 107.066 108.800 -0.030 0.000 2.179 416 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.220 416 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.220 416 G C 0.172 175.045 174.900 -0.045 0.000 0.990 416 G CA 0.061 45.143 45.100 -0.031 0.000 0.646 416 G HN 0.399 nan 8.290 nan 0.000 0.517 417 L N 0.550 121.729 121.223 -0.072 0.000 2.473 417 L HA 0.590 4.927 4.340 -0.005 0.000 0.268 417 L C 0.730 177.565 176.870 -0.058 0.000 1.215 417 L CA 0.273 55.052 54.840 -0.101 0.000 0.823 417 L CB 0.501 42.437 42.059 -0.206 0.000 1.099 417 L HN 0.285 nan 8.230 nan 0.000 0.483 418 E N -0.068 120.106 120.200 -0.044 0.000 2.408 418 E HA 0.157 4.505 4.350 -0.005 0.000 0.275 418 E C -1.520 175.096 176.600 0.028 0.000 0.935 418 E CA -0.992 55.407 56.400 -0.002 0.000 0.775 418 E CB 1.901 31.602 29.700 0.001 0.000 1.277 418 E HN 0.443 nan 8.360 nan 0.000 0.455 419 D N 1.480 121.917 120.400 0.061 0.000 2.571 419 D HA -0.102 4.535 4.640 -0.005 0.000 0.231 419 D C -0.029 176.336 176.300 0.109 0.000 1.133 419 D CA 1.379 55.446 54.000 0.113 0.000 0.862 419 D CB 0.351 41.216 40.800 0.109 0.000 1.179 419 D HN 0.639 nan 8.370 nan 0.000 0.474 420 E N -0.224 120.101 120.200 0.208 0.000 3.801 420 E HA -0.213 4.134 4.350 -0.005 0.000 0.319 420 E C -0.662 175.989 176.600 0.085 0.000 0.784 420 E CA 0.574 57.055 56.400 0.136 0.000 1.183 420 E CB -0.900 28.774 29.700 -0.044 0.000 1.601 420 E HN 0.537 nan 8.360 nan 0.000 0.441 421 D N 0.642 121.103 120.400 0.102 0.000 2.455 421 D HA 0.136 4.773 4.640 -0.005 0.000 0.241 421 D C -0.140 176.232 176.300 0.120 0.000 1.138 421 D CA 0.236 54.271 54.000 0.058 0.000 0.877 421 D CB 1.022 41.822 40.800 -0.000 0.000 1.187 421 D HN -0.121 nan 8.370 nan 0.000 0.451 422 V N 4.345 124.309 119.914 0.083 0.000 2.432 422 V HA 0.220 4.337 4.120 -0.005 0.000 0.275 422 V C 0.775 176.912 176.094 0.071 0.000 1.043 422 V CA -0.715 61.655 62.300 0.117 0.000 0.925 422 V CB 1.088 32.959 31.823 0.080 0.000 0.985 422 V HN 0.364 nan 8.190 nan 0.000 0.466 423 I N 5.723 126.345 120.570 0.087 0.000 2.471 423 I HA 0.204 4.371 4.170 -0.005 0.000 0.286 423 I C 0.728 176.869 176.117 0.039 0.000 1.079 423 I CA 0.327 61.654 61.300 0.044 0.000 1.398 423 I CB 0.975 39.007 38.000 0.052 0.000 1.403 423 I HN 0.628 nan 8.210 nan 0.000 0.530 424 I N 4.216 124.796 120.570 0.017 0.000 3.565 424 I HA 0.154 4.321 4.170 -0.005 0.000 0.287 424 I C 0.447 176.568 176.117 0.007 0.000 1.193 424 I CA 0.384 61.693 61.300 0.014 0.000 1.402 424 I CB 0.385 38.389 38.000 0.007 0.000 1.284 424 I HN 0.542 nan 8.210 nan 0.000 0.454 425 E N 0.862 121.060 120.200 -0.004 0.000 2.272 425 E HA 0.494 4.841 4.350 -0.005 0.000 0.269 425 E C -1.379 175.211 176.600 -0.017 0.000 0.877 425 E CA -0.517 55.878 56.400 -0.008 0.000 0.755 425 E CB 3.410 33.104 29.700 -0.011 0.000 1.192 425 E HN -0.194 nan 8.360 nan 0.000 0.422 426 V N 3.718 123.623 119.914 -0.015 0.000 2.384 426 V HA 0.182 4.300 4.120 -0.005 0.000 0.287 426 V C 0.062 176.143 176.094 -0.021 0.000 1.020 426 V CA -0.932 61.355 62.300 -0.023 0.000 0.850 426 V CB 1.067 32.879 31.823 -0.018 0.000 0.987 426 V HN 0.762 nan 8.190 nan 0.000 0.436 427 N N 4.259 122.942 118.700 -0.028 0.000 2.725 427 N HA -0.224 4.513 4.740 -0.005 0.000 0.251 427 N C 1.233 176.735 175.510 -0.014 0.000 1.031 427 N CA 1.437 54.474 53.050 -0.020 0.000 0.720 427 N CB -1.026 37.452 38.487 -0.015 0.000 0.930 427 N HN 1.507 nan 8.380 nan 0.000 0.543 428 G N -2.869 105.922 108.800 -0.015 0.000 2.205 428 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.261 428 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.261 428 G C 0.049 174.945 174.900 -0.008 0.000 0.980 428 G CA 0.407 45.501 45.100 -0.011 0.000 0.632 428 G HN 0.516 nan 8.290 nan 0.000 0.533 429 V N 2.031 121.941 119.914 -0.007 0.000 2.383 429 V HA 0.385 4.502 4.120 -0.005 0.000 0.275 429 V C 0.736 176.829 176.094 -0.002 0.000 1.036 429 V CA -1.132 61.166 62.300 -0.004 0.000 0.889 429 V CB 1.569 33.390 31.823 -0.004 0.000 0.985 429 V HN 0.435 nan 8.190 nan 0.000 0.459 430 N N 3.876 122.576 118.700 0.000 0.000 2.447 430 N HA 0.023 4.760 4.740 -0.005 0.000 0.263 430 N C 0.365 175.880 175.510 0.008 0.000 1.226 430 N CA 0.291 53.343 53.050 0.004 0.000 0.906 430 N CB 1.692 40.182 38.487 0.006 0.000 1.060 430 N HN 0.645 nan 8.380 nan 0.000 0.468 431 V N 2.491 122.412 119.914 0.012 0.000 3.070 431 V HA 0.183 4.301 4.120 -0.005 0.000 0.345 431 V C 1.674 177.785 176.094 0.028 0.000 1.403 431 V CA -0.215 62.094 62.300 0.016 0.000 1.155 431 V CB -0.277 31.553 31.823 0.012 0.000 1.140 431 V HN 0.507 nan 8.190 nan 0.000 0.505 432 L N 1.331 122.571 121.223 0.028 0.000 2.093 432 L HA -0.005 4.332 4.340 -0.005 0.000 0.208 432 L C 1.981 178.873 176.870 0.038 0.000 1.085 432 L CA 1.935 56.797 54.840 0.037 0.000 0.755 432 L CB -0.294 41.784 42.059 0.031 0.000 0.904 432 L HN 0.587 nan 8.230 nan 0.000 0.435 433 D N -0.606 119.811 120.400 0.029 0.000 2.413 433 D HA 0.021 4.658 4.640 -0.005 0.000 0.237 433 D C 0.139 176.456 176.300 0.028 0.000 1.171 433 D CA 0.056 54.073 54.000 0.027 0.000 0.839 433 D CB -0.110 40.702 40.800 0.020 0.000 0.950 433 D HN 0.324 nan 8.370 nan 0.000 0.499 434 E N 0.865 121.084 120.200 0.032 0.000 2.238 434 E HA 0.383 4.730 4.350 -0.005 0.000 0.267 434 E C -2.554 174.073 176.600 0.045 0.000 0.887 434 E CA -2.231 54.187 56.400 0.029 0.000 0.769 434 E CB 1.831 31.541 29.700 0.017 0.000 1.187 434 E HN -0.008 nan 8.360 nan 0.000 0.416 435 P HA -0.100 nan 4.420 nan 0.000 0.268 435 P C 0.057 177.411 177.300 0.090 0.000 1.208 435 P CA 0.210 63.356 63.100 0.076 0.000 0.777 435 P CB 0.342 32.078 31.700 0.060 0.000 0.875 436 Y N 2.327 122.633 120.300 0.010 0.000 2.181 436 Y HA -0.331 4.218 4.550 -0.003 0.000 0.284 436 Y C 1.773 177.673 175.900 -0.000 0.000 1.179 436 Y CA 1.992 60.093 58.100 0.002 0.000 1.179 436 Y CB -0.267 38.187 38.460 -0.010 0.000 0.973 436 Y HN 0.352 nan 8.280 nan 0.000 0.519 437 E N 0.458 120.619 120.200 -0.064 0.000 2.110 437 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 437 E C 2.102 178.613 176.600 -0.149 0.000 0.988 437 E CA 1.498 57.809 56.400 -0.148 0.000 0.804 437 E CB -0.161 29.545 29.700 0.010 0.000 0.745 437 E HN 0.453 nan 8.360 nan 0.000 0.458 438 K N 0.073 120.424 120.400 -0.082 0.000 2.097 438 K HA -0.073 4.244 4.320 -0.005 0.000 0.205 438 K C 2.012 178.561 176.600 -0.086 0.000 1.050 438 K CA 1.084 57.334 56.287 -0.062 0.000 0.938 438 K CB -0.007 32.478 32.500 -0.025 0.000 0.718 438 K HN 0.015 nan 8.250 nan 0.000 0.442 439 V N 0.865 120.711 119.914 -0.113 0.000 2.343 439 V HA -0.217 3.900 4.120 -0.005 0.000 0.247 439 V C 2.284 178.287 176.094 -0.151 0.000 1.051 439 V CA 1.414 63.651 62.300 -0.105 0.000 1.036 439 V CB -0.410 31.366 31.823 -0.077 0.000 0.654 439 V HN 0.055 nan 8.190 nan 0.000 0.451 440 V N 0.817 120.556 119.914 -0.291 0.000 2.287 440 V HA -0.346 3.771 4.120 -0.005 0.000 0.248 440 V C 2.341 178.350 176.094 -0.142 0.000 1.053 440 V CA 2.589 64.726 62.300 -0.271 0.000 1.027 440 V CB -0.771 30.799 31.823 -0.421 0.000 0.646 440 V HN 0.690 nan 8.190 nan 0.000 0.447 441 D N -0.194 120.132 120.400 -0.123 0.000 2.104 441 D HA -0.218 4.419 4.640 -0.005 0.000 0.194 441 D C 2.350 178.626 176.300 -0.040 0.000 0.994 441 D CA 1.595 55.554 54.000 -0.068 0.000 0.830 441 D CB -0.124 40.643 40.800 -0.055 0.000 0.959 441 D HN 0.305 nan 8.370 nan 0.000 0.452 442 R N -0.274 120.202 120.500 -0.040 0.000 2.103 442 R HA -0.122 4.215 4.340 -0.005 0.000 0.242 442 R C 2.544 178.841 176.300 -0.004 0.000 1.142 442 R CA 1.414 57.502 56.100 -0.020 0.000 0.960 442 R CB -0.391 29.896 30.300 -0.022 0.000 0.858 442 R HN 0.375 nan 8.270 nan 0.000 0.439 443 I N 0.656 121.223 120.570 -0.006 0.000 2.252 443 I HA -0.249 3.918 4.170 -0.005 0.000 0.245 443 I C 1.829 178.007 176.117 0.101 0.000 1.102 443 I CA 1.346 62.663 61.300 0.028 0.000 1.385 443 I CB -0.154 37.863 38.000 0.029 0.000 1.064 443 I HN 0.197 nan 8.210 nan 0.000 0.414 444 Q N -0.297 119.533 119.800 0.050 0.000 2.415 444 Q HA 0.050 4.387 4.340 -0.005 0.000 0.206 444 Q C 1.747 177.766 176.000 0.032 0.000 0.946 444 Q CA 0.336 56.168 55.803 0.047 0.000 0.951 444 Q CB 0.293 29.024 28.738 -0.012 0.000 1.026 444 Q HN 0.327 nan 8.270 nan 0.000 0.510 445 S N 0.146 115.866 115.700 0.032 0.000 2.506 445 S HA 0.029 4.497 4.470 -0.005 0.000 0.219 445 S C 0.643 175.264 174.600 0.035 0.000 1.031 445 S CA -0.230 57.983 58.200 0.021 0.000 0.911 445 S CB 0.542 63.745 63.200 0.006 0.000 0.812 445 S HN 0.354 nan 8.310 nan 0.000 0.497 446 S N 1.160 116.895 115.700 0.058 0.000 2.537 446 S HA 0.634 5.101 4.470 -0.005 0.000 0.275 446 S C 1.052 175.719 174.600 0.111 0.000 1.272 446 S CA -0.464 57.776 58.200 0.068 0.000 1.050 446 S CB 1.484 64.718 63.200 0.055 0.000 0.961 446 S HN 0.260 nan 8.310 nan 0.000 0.496 447 G N 2.172 111.020 108.800 0.080 0.000 2.561 447 G HA2 0.215 4.172 3.960 -0.005 0.000 0.208 447 G HA3 0.215 4.172 3.960 -0.005 0.000 0.208 447 G C 1.420 176.371 174.900 0.085 0.000 1.510 447 G CA 0.343 45.480 45.100 0.062 0.000 0.941 447 G HN 0.918 nan 8.290 nan 0.000 0.478 448 K N -0.059 120.381 120.400 0.067 0.000 2.211 448 K HA 0.086 4.403 4.320 -0.005 0.000 0.203 448 K C 1.069 177.770 176.600 0.169 0.000 1.050 448 K CA 1.198 57.526 56.287 0.068 0.000 0.945 448 K CB -0.443 32.081 32.500 0.040 0.000 0.732 448 K HN 0.478 nan 8.250 nan 0.000 0.451 449 N N -1.170 117.635 118.700 0.175 0.000 2.265 449 N HA 0.543 5.281 4.740 -0.005 0.000 0.300 449 N C -1.799 173.778 175.510 0.112 0.000 1.148 449 N CA -0.517 52.636 53.050 0.172 0.000 0.772 449 N CB 2.221 40.757 38.487 0.081 0.000 1.434 449 N HN 0.057 nan 8.380 nan 0.000 0.481 450 V N 0.433 120.326 119.914 -0.035 0.000 2.888 450 V HA 0.490 4.607 4.120 -0.005 0.000 0.309 450 V C -1.034 174.977 176.094 -0.138 0.000 1.114 450 V CA -0.256 61.960 62.300 -0.139 0.000 0.940 450 V CB 2.211 33.830 31.823 -0.340 0.000 1.021 450 V HN 0.718 nan 8.190 nan 0.000 0.426 451 T N 7.814 122.314 114.554 -0.090 0.000 2.771 451 T HA 0.664 5.011 4.350 -0.005 0.000 0.281 451 T C -0.620 174.031 174.700 -0.081 0.000 0.982 451 T CA -0.192 61.863 62.100 -0.075 0.000 0.978 451 T CB 0.833 69.675 68.868 -0.043 0.000 0.930 451 T HN 0.527 nan 8.240 nan 0.000 0.447 452 L N 3.642 124.810 121.223 -0.092 0.000 2.362 452 L HA 0.593 4.930 4.340 -0.005 0.000 0.275 452 L C -0.845 175.984 176.870 -0.068 0.000 0.998 452 L CA -1.175 53.613 54.840 -0.087 0.000 0.820 452 L CB 1.854 43.834 42.059 -0.131 0.000 1.270 452 L HN 0.385 nan 8.230 nan 0.000 0.415 453 L N 5.440 126.634 121.223 -0.048 0.000 2.265 453 L HA 0.665 5.002 4.340 -0.005 0.000 0.289 453 L C -0.268 176.581 176.870 -0.035 0.000 1.033 453 L CA -0.172 54.646 54.840 -0.038 0.000 0.814 453 L CB 1.393 43.438 42.059 -0.024 0.000 1.203 453 L HN 0.422 nan 8.230 nan 0.000 0.423 454 V N 2.443 122.334 119.914 -0.040 0.000 3.155 454 V HA 0.727 4.844 4.120 -0.005 0.000 0.313 454 V C -0.901 175.181 176.094 -0.020 0.000 1.162 454 V CA -0.921 61.361 62.300 -0.030 0.000 1.048 454 V CB 1.643 33.436 31.823 -0.051 0.000 1.092 454 V HN 0.944 nan 8.190 nan 0.000 0.447 455 C N 1.575 120.870 119.300 -0.009 0.000 2.397 455 C HA 1.017 5.474 4.460 -0.005 0.000 0.325 455 C C 0.289 175.274 174.990 -0.008 0.000 1.201 455 C CA 0.806 59.819 59.018 -0.008 0.000 1.377 455 C CB 0.011 27.749 27.740 -0.003 0.000 2.038 455 C HN 1.757 nan 8.230 nan 0.000 0.457 456 G N 0.000 108.792 108.800 -0.014 0.000 5.446 456 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 456 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 456 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 456 G HN 0.000 nan 8.290 nan 0.000 0.925