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 2d3d_1_A DATA FIRST_RESID 441 DATA SEQUENCE SMNPKSLTDP KLLKNIPMWL KSLRLHKYSD ALSGTPWIEL IYLDDETLEK DATA SEQUENCE KGVLALGARR KLLKAFGIVI DYKERDLIDR SAY 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 441 S HA 0.000 nan 4.470 nan 0.000 0.327 441 S C 0.000 174.493 174.600 -0.178 0.000 1.055 441 S CA 0.000 58.091 58.200 -0.182 0.000 1.107 441 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 442 M N 3.283 122.810 119.600 -0.122 0.000 3.310 442 M HA 0.319 4.823 4.480 0.041 0.000 0.233 442 M C -0.247 176.012 176.300 -0.067 0.000 1.267 442 M CA -0.102 55.144 55.300 -0.089 0.000 1.301 442 M CB -1.277 31.287 32.600 -0.060 0.000 1.186 442 M HN 0.558 nan 8.290 nan 0.000 0.515 443 N N 2.157 120.805 118.700 -0.087 0.000 2.439 443 N HA 0.260 5.025 4.740 0.041 0.000 0.249 443 N C -2.081 173.370 175.510 -0.099 0.000 1.003 443 N CA -1.952 51.053 53.050 -0.075 0.000 0.942 443 N CB 1.688 40.129 38.487 -0.077 0.000 1.115 443 N HN -0.070 nan 8.380 nan 0.000 0.505 444 P HA -0.148 nan 4.420 nan 0.000 0.217 444 P C 0.848 177.975 177.300 -0.287 0.000 1.148 444 P CA 1.233 64.222 63.100 -0.185 0.000 0.828 444 P CB 0.392 32.022 31.700 -0.117 0.000 0.783 445 K N -0.770 119.519 120.400 -0.185 0.000 2.211 445 K HA -0.022 4.323 4.320 0.041 0.000 0.203 445 K C 2.222 178.740 176.600 -0.136 0.000 1.050 445 K CA 1.097 57.288 56.287 -0.160 0.000 0.945 445 K CB -1.055 31.393 32.500 -0.087 0.000 0.732 445 K HN 0.129 nan 8.250 nan 0.000 0.451 446 S N 0.734 116.358 115.700 -0.127 0.000 2.362 446 S HA 0.036 4.531 4.470 0.041 0.000 0.221 446 S C 1.980 176.509 174.600 -0.119 0.000 1.032 446 S CA 0.319 58.447 58.200 -0.120 0.000 0.973 446 S CB -0.054 63.066 63.200 -0.134 0.000 0.849 446 S HN 0.189 nan 8.310 nan 0.000 0.465 447 L N 1.335 122.480 121.223 -0.130 0.000 2.191 447 L HA -0.045 4.320 4.340 0.041 0.000 0.212 447 L C 2.344 179.279 176.870 0.108 0.000 1.103 447 L CA 1.614 56.454 54.840 -0.001 0.000 0.769 447 L CB -0.674 41.392 42.059 0.011 0.000 0.908 447 L HN 0.550 nan 8.230 nan 0.000 0.438 448 T N -5.382 109.099 114.554 -0.122 0.000 3.092 448 T HA 0.045 4.419 4.350 0.041 0.000 0.258 448 T C 0.473 175.048 174.700 -0.208 0.000 1.031 448 T CA -0.531 61.434 62.100 -0.226 0.000 0.925 448 T CB -0.215 68.425 68.868 -0.381 0.000 1.036 448 T HN 0.005 nan 8.240 nan 0.000 0.544 449 D N 3.492 123.815 120.400 -0.128 0.000 2.434 449 D HA 0.102 4.766 4.640 0.041 0.000 0.252 449 D C -1.192 175.029 176.300 -0.132 0.000 1.185 449 D CA -2.100 51.839 54.000 -0.101 0.000 0.886 449 D CB 1.551 42.316 40.800 -0.058 0.000 1.148 449 D HN 0.060 nan 8.370 nan 0.000 0.483 450 P HA -0.171 nan 4.420 nan 0.000 0.218 450 P C 0.972 178.212 177.300 -0.101 0.000 1.148 450 P CA 1.329 64.335 63.100 -0.158 0.000 0.822 450 P CB 0.223 31.882 31.700 -0.068 0.000 0.784 451 K N -0.636 119.736 120.400 -0.047 0.000 2.097 451 K HA -0.062 4.282 4.320 0.041 0.000 0.206 451 K C 2.187 178.792 176.600 0.008 0.000 1.049 451 K CA 1.028 57.308 56.287 -0.012 0.000 0.933 451 K CB -0.474 32.025 32.500 -0.002 0.000 0.717 451 K HN 0.221 nan 8.250 nan 0.000 0.442 452 L N 0.498 121.733 121.223 0.019 0.000 2.127 452 L HA -0.058 4.306 4.340 0.041 0.000 0.203 452 L C 2.214 179.154 176.870 0.118 0.000 1.080 452 L CA 0.546 55.460 54.840 0.123 0.000 0.768 452 L CB -0.221 41.945 42.059 0.178 0.000 0.924 452 L HN 0.147 nan 8.230 nan 0.000 0.444 453 L N -0.151 121.013 121.223 -0.099 0.000 2.127 453 L HA -0.229 4.135 4.340 0.041 0.000 0.211 453 L C 2.092 178.846 176.870 -0.194 0.000 1.089 453 L CA 1.375 55.958 54.840 -0.429 0.000 0.757 453 L CB -0.392 40.989 42.059 -1.130 0.000 0.899 453 L HN 0.188 nan 8.230 nan 0.000 0.434 454 K N -0.341 120.013 120.400 -0.076 0.000 2.444 454 K HA 0.011 4.355 4.320 0.041 0.000 0.193 454 K C 0.363 176.999 176.600 0.061 0.000 1.024 454 K CA 0.016 56.331 56.287 0.048 0.000 1.077 454 K CB 0.078 32.608 32.500 0.049 0.000 0.833 454 K HN 0.069 nan 8.250 nan 0.000 0.517 455 N N 1.292 120.032 118.700 0.067 0.000 2.750 455 N HA 0.084 4.848 4.740 0.041 0.000 0.253 455 N C 0.514 176.113 175.510 0.149 0.000 1.408 455 N CA -0.117 52.991 53.050 0.097 0.000 0.780 455 N CB 0.344 38.887 38.487 0.092 0.000 1.191 455 N HN -0.122 nan 8.380 nan 0.000 0.511 456 I N 1.720 122.365 120.570 0.124 0.000 2.208 456 I HA -0.092 4.103 4.170 0.041 0.000 0.245 456 I C -0.737 175.527 176.117 0.244 0.000 1.097 456 I CA 0.803 62.201 61.300 0.164 0.000 1.363 456 I CB -1.839 36.203 38.000 0.069 0.000 1.051 456 I HN 0.322 nan 8.210 nan 0.000 0.413 457 P HA -0.167 nan 4.420 nan 0.000 0.216 457 P C 2.029 179.524 177.300 0.325 0.000 1.153 457 P CA 1.505 64.745 63.100 0.232 0.000 0.858 457 P CB -0.085 31.747 31.700 0.220 0.000 0.789 458 M N -3.328 116.415 119.600 0.239 0.000 2.254 458 M HA -0.077 4.428 4.480 0.041 0.000 0.265 458 M C 2.048 178.463 176.300 0.192 0.000 1.066 458 M CA 1.194 56.601 55.300 0.178 0.000 1.123 458 M CB -1.746 30.921 32.600 0.112 0.000 1.388 458 M HN 0.052 nan 8.290 nan 0.000 0.425 459 W N 1.643 122.975 121.300 0.053 0.000 2.335 459 W HA -0.206 4.472 4.660 0.029 0.000 0.311 459 W C 2.025 178.584 176.519 0.068 0.000 1.213 459 W CA 1.563 58.932 57.345 0.041 0.000 1.274 459 W CB -0.306 29.176 29.460 0.037 0.000 1.148 459 W HN 0.088 nan 8.180 nan 0.000 0.498 460 L N 0.520 122.007 121.223 0.440 0.000 2.046 460 L HA -0.232 4.133 4.340 0.041 0.000 0.208 460 L C 2.599 179.546 176.870 0.128 0.000 1.077 460 L CA 1.782 56.796 54.840 0.290 0.000 0.747 460 L CB -0.987 41.265 42.059 0.321 0.000 0.896 460 L HN -0.044 nan 8.230 nan 0.000 0.432 461 K N 0.223 120.723 120.400 0.166 0.000 2.147 461 K HA -0.198 4.146 4.320 0.041 0.000 0.205 461 K C 2.308 178.893 176.600 -0.024 0.000 1.049 461 K CA 1.608 57.946 56.287 0.085 0.000 0.936 461 K CB -0.030 32.499 32.500 0.047 0.000 0.722 461 K HN 0.355 nan 8.250 nan 0.000 0.446 462 S N 0.243 115.891 115.700 -0.086 0.000 2.442 462 S HA -0.098 4.396 4.470 0.041 0.000 0.236 462 S C 1.628 176.111 174.600 -0.194 0.000 1.007 462 S CA 0.806 58.911 58.200 -0.159 0.000 0.965 462 S CB -0.168 62.889 63.200 -0.238 0.000 0.773 462 S HN 0.350 nan 8.310 nan 0.000 0.504 463 L N 0.272 121.369 121.223 -0.210 0.000 2.640 463 L HA 0.407 4.771 4.340 0.041 0.000 0.230 463 L C 0.550 177.370 176.870 -0.082 0.000 1.123 463 L CA -0.313 54.413 54.840 -0.190 0.000 0.900 463 L CB -0.153 41.738 42.059 -0.280 0.000 1.146 463 L HN 0.185 nan 8.230 nan 0.000 0.484 464 R N 0.019 120.493 120.500 -0.043 0.000 3.423 464 R HA -0.176 4.188 4.340 0.041 0.000 0.271 464 R C 0.111 176.435 176.300 0.040 0.000 1.093 464 R CA 0.398 56.496 56.100 -0.003 0.000 0.730 464 R CB -2.231 28.058 30.300 -0.019 0.000 1.190 464 R HN 0.343 nan 8.270 nan 0.000 0.437 465 L N -0.859 120.414 121.223 0.085 0.000 3.168 465 L HA 0.144 4.508 4.340 0.041 0.000 0.277 465 L C 1.938 178.910 176.870 0.169 0.000 1.245 465 L CA -0.472 54.475 54.840 0.179 0.000 1.035 465 L CB 0.062 42.265 42.059 0.240 0.000 1.399 465 L HN 0.295 nan 8.230 nan 0.000 0.580 466 H N 2.516 121.600 119.070 0.022 0.000 2.489 466 H HA -0.135 4.437 4.556 0.027 0.000 0.293 466 H C 1.651 176.942 175.328 -0.062 0.000 1.066 466 H CA 1.471 57.528 56.048 0.016 0.000 1.305 466 H CB 0.520 30.283 29.762 0.001 0.000 1.386 466 H HN 0.490 nan 8.280 nan 0.000 0.551 467 K N -0.044 120.248 120.400 -0.180 0.000 2.280 467 K HA -0.167 4.177 4.320 0.041 0.000 0.202 467 K C 0.745 177.068 176.600 -0.461 0.000 1.047 467 K CA 1.304 57.375 56.287 -0.360 0.000 0.942 467 K CB -0.413 31.811 32.500 -0.460 0.000 0.739 467 K HN 0.324 nan 8.250 nan 0.000 0.457 468 Y N 1.254 121.532 120.300 -0.037 0.000 2.461 468 Y HA 0.162 4.735 4.550 0.038 0.000 0.277 468 Y C 2.399 178.264 175.900 -0.057 0.000 1.182 468 Y CA -0.323 57.763 58.100 -0.024 0.000 1.276 468 Y CB 0.220 38.691 38.460 0.020 0.000 1.087 468 Y HN 0.095 nan 8.280 nan 0.000 0.519 469 S N 0.771 116.409 115.700 -0.104 0.000 2.400 469 S HA -0.211 4.283 4.470 0.041 0.000 0.232 469 S C 1.969 176.531 174.600 -0.063 0.000 1.025 469 S CA 1.828 59.937 58.200 -0.152 0.000 0.993 469 S CB -0.335 62.564 63.200 -0.501 0.000 0.808 469 S HN 0.731 nan 8.310 nan 0.000 0.478 470 D N 1.541 121.908 120.400 -0.055 0.000 2.133 470 D HA -0.127 4.537 4.640 0.041 0.000 0.195 470 D C 1.671 177.984 176.300 0.021 0.000 0.997 470 D CA 1.657 55.651 54.000 -0.010 0.000 0.840 470 D CB -0.805 39.993 40.800 -0.003 0.000 0.947 470 D HN 0.498 nan 8.370 nan 0.000 0.452 471 A N -0.704 122.146 122.820 0.051 0.000 2.169 471 A HA 0.330 4.675 4.320 0.041 0.000 0.210 471 A C 2.275 179.891 177.584 0.054 0.000 1.168 471 A CA 0.029 52.101 52.037 0.057 0.000 0.813 471 A CB -0.089 18.959 19.000 0.080 0.000 0.861 471 A HN 0.261 nan 8.150 nan 0.000 0.481 472 L N -0.428 120.833 121.223 0.064 0.000 2.672 472 L HA 0.040 4.404 4.340 0.041 0.000 0.236 472 L C 2.463 179.359 176.870 0.043 0.000 1.092 472 L CA 0.908 55.788 54.840 0.066 0.000 0.887 472 L CB 0.120 42.251 42.059 0.120 0.000 1.168 472 L HN 0.455 nan 8.230 nan 0.000 0.502 473 S N 0.169 115.889 115.700 0.033 0.000 2.447 473 S HA -0.096 4.399 4.470 0.041 0.000 0.233 473 S C 1.916 176.528 174.600 0.021 0.000 1.006 473 S CA 1.097 59.315 58.200 0.030 0.000 0.957 473 S CB -0.544 62.669 63.200 0.023 0.000 0.773 473 S HN 0.395 nan 8.310 nan 0.000 0.507 474 G N 0.850 109.658 108.800 0.013 0.000 2.572 474 G HA2 0.124 4.109 3.960 0.041 0.000 0.216 474 G HA3 0.124 4.109 3.960 0.041 0.000 0.216 474 G C 0.423 175.315 174.900 -0.013 0.000 1.133 474 G CA 0.522 45.623 45.100 0.002 0.000 0.791 474 G HN 0.533 nan 8.290 nan 0.000 0.538 475 T N 3.586 118.128 114.554 -0.019 0.000 2.749 475 T HA 0.416 4.790 4.350 0.041 0.000 0.295 475 T C -2.227 172.430 174.700 -0.071 0.000 0.936 475 T CA -1.014 61.056 62.100 -0.049 0.000 1.060 475 T CB 2.048 70.886 68.868 -0.051 0.000 0.904 475 T HN 0.042 nan 8.240 nan 0.000 0.500 476 P HA 0.045 nan 4.420 nan 0.000 0.274 476 P C 1.278 178.458 177.300 -0.200 0.000 1.237 476 P CA -0.714 62.309 63.100 -0.128 0.000 0.793 476 P CB 0.798 32.387 31.700 -0.185 0.000 0.977 477 W N 4.400 125.554 121.300 -0.244 0.000 2.342 477 W HA -0.165 4.511 4.660 0.027 0.000 0.297 477 W C 1.533 177.860 176.519 -0.321 0.000 1.213 477 W CA 1.102 58.228 57.345 -0.365 0.000 1.251 477 W CB -1.680 27.525 29.460 -0.425 0.000 1.136 477 W HN 0.266 nan 8.180 nan 0.000 0.526 478 I N -0.283 119.584 120.570 -1.171 0.000 2.423 478 I HA -0.197 3.998 4.170 0.041 0.000 0.254 478 I C 2.433 178.334 176.117 -0.360 0.000 1.151 478 I CA 2.407 63.089 61.300 -1.030 0.000 1.421 478 I CB -0.710 36.661 38.000 -1.048 0.000 1.079 478 I HN 0.123 nan 8.210 nan 0.000 0.431 479 E N 1.111 121.128 120.200 -0.305 0.000 2.099 479 E HA -0.110 4.264 4.350 0.041 0.000 0.191 479 E C 2.184 178.674 176.600 -0.184 0.000 0.962 479 E CA 0.375 56.675 56.400 -0.167 0.000 0.826 479 E CB -0.002 29.601 29.700 -0.162 0.000 0.788 479 E HN 0.417 nan 8.360 nan 0.000 0.461 480 L N 2.281 123.338 121.223 -0.275 0.000 2.021 480 L HA -0.207 4.157 4.340 0.041 0.000 0.215 480 L C 2.366 178.708 176.870 -0.880 0.000 1.074 480 L CA 2.033 56.627 54.840 -0.411 0.000 0.760 480 L CB -0.570 41.266 42.059 -0.370 0.000 0.889 480 L HN 0.464 nan 8.230 nan 0.000 0.433 481 I N -4.373 115.672 120.570 -0.876 0.000 2.756 481 I HA -0.213 3.981 4.170 0.041 0.000 0.262 481 I C 1.434 177.014 176.117 -0.895 0.000 1.225 481 I CA 1.198 61.745 61.300 -1.255 0.000 1.472 481 I CB -0.656 36.958 38.000 -0.644 0.000 1.094 481 I HN 0.182 nan 8.210 nan 0.000 0.454 482 Y N 1.644 121.711 120.300 -0.389 0.000 2.457 482 Y HA 0.410 4.983 4.550 0.039 0.000 0.263 482 Y C 1.103 176.944 175.900 -0.099 0.000 1.164 482 Y CA -0.488 57.512 58.100 -0.167 0.000 1.274 482 Y CB -0.031 38.352 38.460 -0.128 0.000 1.097 482 Y HN 0.066 nan 8.280 nan 0.000 0.523 483 L N 1.915 123.113 121.223 -0.043 0.000 2.485 483 L HA 0.018 4.383 4.340 0.041 0.000 0.275 483 L C 0.204 177.174 176.870 0.166 0.000 1.207 483 L CA -0.081 54.802 54.840 0.071 0.000 0.855 483 L CB 0.247 42.361 42.059 0.092 0.000 1.114 483 L HN 0.254 nan 8.230 nan 0.000 0.485 484 D N 0.014 120.487 120.400 0.121 0.000 2.487 484 D HA 0.065 4.729 4.640 0.041 0.000 0.262 484 D C 0.405 176.757 176.300 0.086 0.000 1.130 484 D CA -0.673 53.393 54.000 0.111 0.000 1.038 484 D CB 0.685 41.532 40.800 0.078 0.000 1.142 484 D HN 0.552 nan 8.370 nan 0.000 0.575 485 D N -0.808 119.627 120.400 0.058 0.000 2.123 485 D HA -0.263 4.402 4.640 0.041 0.000 0.196 485 D C 1.583 177.893 176.300 0.016 0.000 0.992 485 D CA 1.823 55.838 54.000 0.025 0.000 0.833 485 D CB 0.102 40.910 40.800 0.014 0.000 0.954 485 D HN 0.610 nan 8.370 nan 0.000 0.455 486 E N -1.148 119.065 120.200 0.022 0.000 2.072 486 E HA -0.158 4.217 4.350 0.041 0.000 0.191 486 E C 1.731 178.341 176.600 0.016 0.000 0.985 486 E CA 1.517 57.926 56.400 0.015 0.000 0.801 486 E CB -0.027 29.683 29.700 0.017 0.000 0.750 486 E HN 0.255 nan 8.360 nan 0.000 0.452 487 T N 1.524 116.094 114.554 0.027 0.000 2.777 487 T HA -0.093 4.282 4.350 0.041 0.000 0.266 487 T C 1.917 176.632 174.700 0.025 0.000 1.040 487 T CA 1.059 63.176 62.100 0.028 0.000 1.141 487 T CB -0.192 68.698 68.868 0.036 0.000 0.868 487 T HN 0.144 nan 8.240 nan 0.000 0.444 488 L N 0.747 121.988 121.223 0.030 0.000 2.012 488 L HA -0.159 4.206 4.340 0.041 0.000 0.210 488 L C 2.799 179.648 176.870 -0.034 0.000 1.073 488 L CA 1.607 56.447 54.840 0.000 0.000 0.748 488 L CB -0.514 41.535 42.059 -0.017 0.000 0.891 488 L HN 0.341 nan 8.230 nan 0.000 0.431 489 E N 0.443 120.628 120.200 -0.025 0.000 2.077 489 E HA -0.232 4.142 4.350 0.041 0.000 0.193 489 E C 2.142 178.739 176.600 -0.004 0.000 0.989 489 E CA 1.143 57.529 56.400 -0.024 0.000 0.800 489 E CB 0.140 29.831 29.700 -0.014 0.000 0.746 489 E HN 0.374 nan 8.360 nan 0.000 0.452 490 K N 0.184 120.586 120.400 0.004 0.000 2.209 490 K HA -0.101 4.243 4.320 0.041 0.000 0.204 490 K C 1.739 178.349 176.600 0.017 0.000 1.048 490 K CA 0.912 57.206 56.287 0.011 0.000 0.940 490 K CB 0.083 32.590 32.500 0.011 0.000 0.729 490 K HN -0.016 nan 8.250 nan 0.000 0.451 491 K N -0.692 119.718 120.400 0.016 0.000 2.444 491 K HA 0.038 4.382 4.320 0.041 0.000 0.193 491 K C 0.681 177.308 176.600 0.045 0.000 1.024 491 K CA 0.472 56.776 56.287 0.029 0.000 1.077 491 K CB 0.829 33.348 32.500 0.031 0.000 0.833 491 K HN 0.336 nan 8.250 nan 0.000 0.517 492 G N 0.630 109.452 108.800 0.037 0.000 2.184 492 G HA2 -0.196 3.788 3.960 0.041 0.000 0.206 492 G HA3 -0.196 3.788 3.960 0.041 0.000 0.206 492 G C 0.044 174.995 174.900 0.084 0.000 0.995 492 G CA -0.335 44.812 45.100 0.077 0.000 0.651 492 G HN 0.080 nan 8.290 nan 0.000 0.511 493 V N 2.961 122.828 119.914 -0.078 0.000 2.223 493 V HA 0.312 4.456 4.120 0.041 0.000 0.249 493 V C 1.885 177.903 176.094 -0.128 0.000 1.233 493 V CA 0.137 62.241 62.300 -0.326 0.000 1.131 493 V CB 0.229 31.700 31.823 -0.587 0.000 1.298 493 V HN 0.376 nan 8.190 nan 0.000 0.498 494 L N 2.291 123.518 121.223 0.008 0.000 2.240 494 L HA 0.175 4.540 4.340 0.041 0.000 0.211 494 L C 1.660 178.537 176.870 0.012 0.000 1.106 494 L CA 0.609 55.461 54.840 0.021 0.000 0.793 494 L CB -0.139 41.953 42.059 0.056 0.000 0.927 494 L HN 0.636 nan 8.230 nan 0.000 0.446 495 A N 0.409 123.244 122.820 0.025 0.000 2.404 495 A HA 0.177 4.522 4.320 0.041 0.000 0.273 495 A C 0.957 178.529 177.584 -0.020 0.000 1.144 495 A CA -0.352 51.699 52.037 0.023 0.000 0.806 495 A CB 0.617 19.659 19.000 0.071 0.000 1.080 495 A HN 0.182 nan 8.150 nan 0.000 0.509 496 L N 4.181 125.395 121.223 -0.014 0.000 2.021 496 L HA -0.135 4.229 4.340 0.041 0.000 0.215 496 L C 2.283 179.133 176.870 -0.032 0.000 1.074 496 L CA 2.975 57.800 54.840 -0.024 0.000 0.760 496 L CB -0.927 41.124 42.059 -0.013 0.000 0.889 496 L HN 0.760 nan 8.230 nan 0.000 0.433 497 G N -1.358 107.431 108.800 -0.018 0.000 2.440 497 G HA2 -0.275 3.709 3.960 0.041 0.000 0.218 497 G HA3 -0.275 3.709 3.960 0.041 0.000 0.218 497 G C 1.584 176.464 174.900 -0.035 0.000 1.154 497 G CA 0.982 46.071 45.100 -0.019 0.000 0.767 497 G HN 0.686 nan 8.290 nan 0.000 0.552 498 A N 0.775 123.576 122.820 -0.032 0.000 1.898 498 A HA 0.033 4.378 4.320 0.041 0.000 0.216 498 A C 2.454 179.944 177.584 -0.156 0.000 1.181 498 A CA 1.516 53.517 52.037 -0.060 0.000 0.620 498 A CB -0.357 18.624 19.000 -0.030 0.000 0.819 498 A HN 0.356 nan 8.150 nan 0.000 0.442 499 R N -0.611 119.792 120.500 -0.161 0.000 2.096 499 R HA -0.101 4.264 4.340 0.041 0.000 0.235 499 R C 2.403 178.616 176.300 -0.145 0.000 1.127 499 R CA 1.554 57.554 56.100 -0.166 0.000 0.968 499 R CB -0.310 29.921 30.300 -0.115 0.000 0.861 499 R HN 0.482 nan 8.270 nan 0.000 0.440 500 R N 0.653 121.093 120.500 -0.101 0.000 2.092 500 R HA -0.102 4.263 4.340 0.041 0.000 0.231 500 R C 2.288 178.524 176.300 -0.106 0.000 1.119 500 R CA 1.235 57.286 56.100 -0.082 0.000 0.970 500 R CB -0.133 30.136 30.300 -0.051 0.000 0.864 500 R HN 0.133 nan 8.270 nan 0.000 0.440 501 K N 1.024 121.356 120.400 -0.113 0.000 2.057 501 K HA -0.082 4.262 4.320 0.041 0.000 0.206 501 K C 2.022 178.504 176.600 -0.196 0.000 1.050 501 K CA 0.965 57.180 56.287 -0.120 0.000 0.935 501 K CB 0.008 32.455 32.500 -0.089 0.000 0.715 501 K HN 0.082 nan 8.250 nan 0.000 0.439 502 L N 0.930 121.982 121.223 -0.285 0.000 2.012 502 L HA -0.223 4.142 4.340 0.041 0.000 0.210 502 L C 2.389 178.749 176.870 -0.849 0.000 1.073 502 L CA 1.243 55.734 54.840 -0.581 0.000 0.748 502 L CB -0.396 41.287 42.059 -0.626 0.000 0.891 502 L HN 0.236 nan 8.230 nan 0.000 0.431 503 L N -0.378 120.552 121.223 -0.488 0.000 2.131 503 L HA -0.224 4.141 4.340 0.041 0.000 0.210 503 L C 2.665 179.495 176.870 -0.067 0.000 1.092 503 L CA 1.152 55.857 54.840 -0.224 0.000 0.759 503 L CB -0.464 41.558 42.059 -0.062 0.000 0.903 503 L HN 0.254 nan 8.230 nan 0.000 0.435 504 K N 0.474 120.823 120.400 -0.085 0.000 2.025 504 K HA -0.178 4.166 4.320 0.041 0.000 0.207 504 K C 2.200 178.819 176.600 0.031 0.000 1.049 504 K CA 1.324 57.602 56.287 -0.016 0.000 0.933 504 K CB -0.108 32.372 32.500 -0.033 0.000 0.714 504 K HN 0.239 nan 8.250 nan 0.000 0.438 505 A N 1.090 123.910 122.820 -0.000 0.000 1.883 505 A HA -0.159 4.186 4.320 0.041 0.000 0.217 505 A C 1.947 179.756 177.584 0.376 0.000 1.186 505 A CA 1.426 53.542 52.037 0.132 0.000 0.624 505 A CB -0.837 18.208 19.000 0.076 0.000 0.822 505 A HN 0.347 nan 8.150 nan 0.000 0.444 506 F N 0.424 120.497 119.950 0.205 0.000 2.091 506 F HA -0.141 4.409 4.527 0.037 0.000 0.299 506 F C 2.722 178.537 175.800 0.025 0.000 1.103 506 F CA 0.633 58.687 58.000 0.091 0.000 1.228 506 F CB -1.610 37.396 39.000 0.009 0.000 0.984 506 F HN 0.275 nan 8.300 nan 0.000 0.477 507 G N 0.202 109.144 108.800 0.237 0.000 2.440 507 G HA2 -0.243 3.742 3.960 0.041 0.000 0.218 507 G HA3 -0.243 3.742 3.960 0.041 0.000 0.218 507 G C 1.900 176.886 174.900 0.144 0.000 1.154 507 G CA 1.078 46.259 45.100 0.136 0.000 0.767 507 G HN 0.378 nan 8.290 nan 0.000 0.552 508 I N 0.313 120.985 120.570 0.170 0.000 2.179 508 I HA -0.165 4.029 4.170 0.041 0.000 0.242 508 I C 2.776 179.045 176.117 0.254 0.000 1.088 508 I CA 0.592 62.014 61.300 0.204 0.000 1.357 508 I CB -0.279 37.812 38.000 0.152 0.000 1.051 508 I HN 0.041 nan 8.210 nan 0.000 0.409 509 V N 1.082 121.121 119.914 0.208 0.000 2.343 509 V HA -0.271 3.873 4.120 0.041 0.000 0.247 509 V C 2.328 178.526 176.094 0.174 0.000 1.051 509 V CA 1.788 64.188 62.300 0.167 0.000 1.036 509 V CB -0.477 31.429 31.823 0.140 0.000 0.654 509 V HN 0.333 nan 8.190 nan 0.000 0.451 510 I N 0.569 121.188 120.570 0.082 0.000 2.208 510 I HA -0.290 3.904 4.170 0.041 0.000 0.245 510 I C 2.414 178.611 176.117 0.135 0.000 1.097 510 I CA 2.162 63.474 61.300 0.022 0.000 1.363 510 I CB -0.465 37.462 38.000 -0.120 0.000 1.051 510 I HN 0.401 nan 8.210 nan 0.000 0.413 511 D N 0.301 120.791 120.400 0.151 0.000 2.104 511 D HA -0.243 4.422 4.640 0.041 0.000 0.194 511 D C 2.121 178.477 176.300 0.093 0.000 0.994 511 D CA 1.850 55.916 54.000 0.110 0.000 0.830 511 D CB -0.174 40.684 40.800 0.097 0.000 0.959 511 D HN 0.300 nan 8.370 nan 0.000 0.452 512 Y N 0.750 121.097 120.300 0.078 0.000 2.181 512 Y HA -0.084 4.492 4.550 0.043 0.000 0.288 512 Y C 2.498 178.474 175.900 0.127 0.000 1.146 512 Y CA 1.484 59.634 58.100 0.083 0.000 1.164 512 Y CB -0.365 38.131 38.460 0.059 0.000 0.982 512 Y HN -0.046 nan 8.280 nan 0.000 0.515 513 K N 0.669 121.259 120.400 0.317 0.000 2.032 513 K HA -0.227 4.117 4.320 0.041 0.000 0.209 513 K C 1.696 178.454 176.600 0.264 0.000 1.048 513 K CA 2.028 58.522 56.287 0.345 0.000 0.927 513 K CB -0.172 32.568 32.500 0.399 0.000 0.712 513 K HN 0.382 nan 8.250 nan 0.000 0.441 514 E N -0.096 120.227 120.200 0.205 0.000 2.268 514 E HA -0.130 4.244 4.350 0.041 0.000 0.195 514 E C 1.643 178.301 176.600 0.098 0.000 0.995 514 E CA 0.637 57.128 56.400 0.152 0.000 0.836 514 E CB 0.117 29.902 29.700 0.143 0.000 0.763 514 E HN 0.297 nan 8.360 nan 0.000 0.491 515 R N 0.766 121.312 120.500 0.077 0.000 2.310 515 R HA -0.008 4.356 4.340 0.041 0.000 0.202 515 R C -0.045 176.293 176.300 0.063 0.000 0.933 515 R CA 0.095 56.216 56.100 0.034 0.000 1.054 515 R CB 0.179 30.455 30.300 -0.040 0.000 0.985 515 R HN -0.032 nan 8.270 nan 0.000 0.489 516 D N 0.496 120.966 120.400 0.118 0.000 2.772 516 D HA -0.169 4.495 4.640 0.041 0.000 0.233 516 D C -0.383 176.004 176.300 0.145 0.000 1.143 516 D CA 0.709 54.789 54.000 0.134 0.000 0.700 516 D CB -0.929 39.915 40.800 0.073 0.000 1.076 516 D HN 0.296 nan 8.370 nan 0.000 0.430 517 L N 0.041 121.376 121.223 0.187 0.000 2.965 517 L HA 0.359 4.724 4.340 0.041 0.000 0.254 517 L C 0.700 177.741 176.870 0.285 0.000 1.220 517 L CA -0.231 54.736 54.840 0.212 0.000 1.023 517 L CB 0.263 42.425 42.059 0.173 0.000 1.355 517 L HN 0.065 nan 8.230 nan 0.000 0.545 518 I N -0.299 120.438 120.570 0.278 0.000 2.377 518 I HA 0.158 4.352 4.170 0.041 0.000 0.293 518 I C 0.297 176.570 176.117 0.260 0.000 0.987 518 I CA -0.536 60.891 61.300 0.212 0.000 1.185 518 I CB 1.644 39.740 38.000 0.160 0.000 1.341 518 I HN 0.017 nan 8.210 nan 0.000 0.455 519 D N 4.734 125.221 120.400 0.146 0.000 2.488 519 D HA -0.084 4.581 4.640 0.041 0.000 0.238 519 D C 1.158 177.616 176.300 0.265 0.000 1.138 519 D CA 0.091 54.180 54.000 0.149 0.000 0.873 519 D CB 1.019 41.864 40.800 0.075 0.000 1.183 519 D HN 0.410 nan 8.370 nan 0.000 0.458 520 R N 2.189 122.819 120.500 0.217 0.000 2.200 520 R HA -0.161 4.203 4.340 0.041 0.000 0.234 520 R C 2.128 178.603 176.300 0.292 0.000 1.127 520 R CA 1.897 58.138 56.100 0.234 0.000 0.989 520 R CB -0.621 29.712 30.300 0.055 0.000 0.869 520 R HN 0.479 nan 8.270 nan 0.000 0.459 521 S N -1.014 114.800 115.700 0.189 0.000 2.442 521 S HA -0.090 4.405 4.470 0.041 0.000 0.236 521 S C 2.016 176.717 174.600 0.168 0.000 1.007 521 S CA 0.862 59.149 58.200 0.145 0.000 0.965 521 S CB -0.304 62.945 63.200 0.082 0.000 0.773 521 S HN 0.384 nan 8.310 nan 0.000 0.504 522 A N -0.028 122.908 122.820 0.193 0.000 2.066 522 A HA 0.267 4.611 4.320 0.041 0.000 0.218 522 A C 0.716 178.505 177.584 0.343 0.000 1.157 522 A CA 0.278 52.375 52.037 0.099 0.000 0.670 522 A CB -0.503 18.356 19.000 -0.235 0.000 0.804 522 A HN 0.557 nan 8.150 nan 0.000 0.453 523 Y N 0.000 120.493 120.300 0.322 0.000 2.660 523 Y HA 0.000 4.576 4.550 0.044 0.000 0.201 523 Y CA 0.000 58.272 58.100 0.286 0.000 1.940 523 Y CB 0.000 38.570 38.460 0.184 0.000 1.050 523 Y HN 0.000 nan 8.280 nan 0.000 0.758