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 2ic2_1_B DATA FIRST_RESID 464 DATA SEQUENCE STYPPTPPNV TRLSDESVXL RWXVPRNDGL PIVIFKVQYR XVGKRKNWQT DATA SEQUENCE TNDNIPYGKP KWNSELGKSF TASVTDLKPQ HTYRFRILAV YSNNDNKESN DATA SEQUENCE TSAKFYLQPG AALD 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 464 S HA 0.000 nan 4.470 nan 0.000 0.327 464 S C 0.000 174.230 174.600 -0.617 0.000 1.055 464 S CA 0.000 57.949 58.200 -0.418 0.000 1.107 464 S CB 0.000 62.917 63.200 -0.471 0.000 0.593 465 T N 0.505 114.587 114.554 -0.786 0.000 2.847 465 T HA 0.700 5.045 4.350 -0.008 0.000 0.291 465 T C -1.503 172.752 174.700 -0.743 0.000 0.998 465 T CA -0.521 61.016 62.100 -0.939 0.000 0.967 465 T CB 0.288 68.331 68.868 -1.374 0.000 0.954 465 T HN 0.380 nan 8.240 nan 0.000 0.441 466 Y N 3.990 124.258 120.300 -0.054 0.000 2.328 466 Y HA 0.501 5.048 4.550 -0.004 0.000 0.337 466 Y C -1.868 174.183 175.900 0.251 0.000 1.008 466 Y CA -2.611 55.545 58.100 0.092 0.000 1.129 466 Y CB 1.020 39.555 38.460 0.125 0.000 1.185 466 Y HN 0.509 nan 8.280 nan 0.000 0.476 467 P HA 0.144 nan 4.420 nan 0.000 0.274 467 P C -2.604 174.885 177.300 0.315 0.000 1.231 467 P CA -1.281 62.010 63.100 0.319 0.000 0.790 467 P CB 0.854 32.672 31.700 0.196 0.000 0.951 468 P HA 0.091 nan 4.420 nan 0.000 0.276 468 P C 0.042 177.473 177.300 0.219 0.000 1.252 468 P CA -0.037 63.257 63.100 0.324 0.000 0.802 468 P CB 0.233 32.130 31.700 0.328 0.000 1.035 469 T N -1.824 112.874 114.554 0.240 0.000 2.828 469 T HA 0.354 4.699 4.350 -0.008 0.000 0.290 469 T C -2.389 172.400 174.700 0.148 0.000 1.019 469 T CA -1.732 60.473 62.100 0.176 0.000 1.031 469 T CB -0.446 68.527 68.868 0.174 0.000 1.001 469 T HN 0.196 nan 8.240 nan 0.000 0.531 470 P HA 0.263 nan 4.420 nan 0.000 0.269 470 P C -2.343 175.039 177.300 0.136 0.000 1.215 470 P CA -1.255 61.905 63.100 0.100 0.000 0.780 470 P CB -0.205 31.561 31.700 0.110 0.000 0.898 471 P HA 0.122 nan 4.420 nan 0.000 0.282 471 P C -1.078 176.289 177.300 0.111 0.000 1.249 471 P CA -0.299 62.896 63.100 0.159 0.000 0.806 471 P CB 0.783 32.546 31.700 0.105 0.000 0.984 472 N N 1.406 120.154 118.700 0.079 0.000 2.443 472 N HA 0.302 5.037 4.740 -0.008 0.000 0.295 472 N C -0.794 174.675 175.510 -0.068 0.000 1.076 472 N CA -0.723 52.351 53.050 0.041 0.000 0.919 472 N CB 1.404 39.921 38.487 0.051 0.000 1.176 472 N HN 0.071 nan 8.380 nan 0.000 0.487 473 V N 0.628 120.462 119.914 -0.134 0.000 2.547 473 V HA 0.602 4.717 4.120 -0.008 0.000 0.299 473 V C 0.357 176.220 176.094 -0.385 0.000 1.040 473 V CA -0.607 61.426 62.300 -0.445 0.000 0.913 473 V CB 1.249 32.566 31.823 -0.843 0.000 0.992 473 V HN 0.974 nan 8.190 nan 0.000 0.449 474 T N 1.196 115.487 114.554 -0.439 0.000 2.912 474 T HA 0.557 4.902 4.350 -0.008 0.000 0.299 474 T C -0.612 173.972 174.700 -0.193 0.000 1.052 474 T CA -0.875 61.118 62.100 -0.178 0.000 0.996 474 T CB 1.738 70.557 68.868 -0.082 0.000 1.070 474 T HN 0.691 nan 8.240 nan 0.000 0.465 475 R N 2.371 122.915 120.500 0.074 0.000 2.389 475 R HA 0.416 4.751 4.340 -0.008 0.000 0.295 475 R C 0.192 176.500 176.300 0.015 0.000 1.075 475 R CA -0.456 55.710 56.100 0.109 0.000 1.005 475 R CB 0.295 30.742 30.300 0.245 0.000 0.987 475 R HN 0.818 nan 8.270 nan 0.000 0.452 476 L N 2.126 123.335 121.223 -0.022 0.000 2.500 476 L HA 0.170 4.505 4.340 -0.008 0.000 0.219 476 L C 0.382 177.246 176.870 -0.011 0.000 1.057 476 L CA 0.280 55.102 54.840 -0.030 0.000 0.854 476 L CB 0.426 42.449 42.059 -0.060 0.000 1.078 476 L HN 0.825 nan 8.230 nan 0.000 0.480 477 S N -2.430 113.269 115.700 -0.003 0.000 2.703 477 S HA 0.077 4.542 4.470 -0.008 0.000 0.273 477 S C -0.257 174.351 174.600 0.013 0.000 1.178 477 S CA -0.233 57.969 58.200 0.003 0.000 0.838 477 S CB 0.789 63.984 63.200 -0.008 0.000 1.178 477 S HN 0.186 nan 8.310 nan 0.000 0.494 478 D N -0.348 120.058 120.400 0.011 0.000 2.371 478 D HA -0.014 4.621 4.640 -0.008 0.000 0.221 478 D C 0.652 176.958 176.300 0.011 0.000 0.986 478 D CA 0.759 54.766 54.000 0.012 0.000 0.899 478 D CB -0.138 40.668 40.800 0.010 0.000 0.902 478 D HN 0.737 nan 8.370 nan 0.000 0.530 479 E N -0.499 119.700 120.200 -0.002 0.000 2.641 479 E HA 0.123 4.468 4.350 -0.008 0.000 0.224 479 E C -0.230 176.338 176.600 -0.054 0.000 0.951 479 E CA -0.191 56.200 56.400 -0.015 0.000 1.102 479 E CB 0.946 30.641 29.700 -0.008 0.000 1.091 479 E HN 0.257 nan 8.360 nan 0.000 0.507 480 S N -0.234 115.433 115.700 -0.056 0.000 2.579 480 S HA 0.704 5.169 4.470 -0.008 0.000 0.272 480 S C -0.497 174.033 174.600 -0.116 0.000 1.141 480 S CA -0.802 57.338 58.200 -0.100 0.000 0.843 480 S CB 1.943 65.091 63.200 -0.087 0.000 1.122 480 S HN 0.052 nan 8.310 nan 0.000 0.468 484 R N 2.050 122.608 120.500 0.097 0.000 2.513 484 R HA 0.615 4.950 4.340 -0.008 0.000 0.301 484 R C -1.881 174.538 176.300 0.197 0.000 0.968 484 R CA -0.370 55.749 56.100 0.033 0.000 0.872 484 R CB 2.174 32.443 30.300 -0.051 0.000 1.177 484 R HN 0.675 nan 8.270 nan 0.000 0.444 488 P HA 0.211 nan 4.420 nan 0.000 0.268 488 P C 0.018 177.249 177.300 -0.114 0.000 1.205 488 P CA -0.086 63.038 63.100 0.040 0.000 0.771 488 P CB 0.484 32.198 31.700 0.023 0.000 0.858 489 R N 2.906 123.110 120.500 -0.494 0.000 2.538 489 R HA 0.113 4.448 4.340 -0.008 0.000 0.282 489 R C 0.471 176.550 176.300 -0.370 0.000 1.009 489 R CA 0.732 56.226 56.100 -1.010 0.000 1.063 489 R CB -0.495 29.199 30.300 -1.009 0.000 0.945 489 R HN 0.725 nan 8.270 nan 0.000 0.414 490 N N -0.597 118.059 118.700 -0.073 0.000 2.961 490 N HA 0.055 4.790 4.740 -0.008 0.000 0.245 490 N C -1.307 174.375 175.510 0.287 0.000 1.404 490 N CA -0.900 52.200 53.050 0.085 0.000 0.880 490 N CB 1.049 39.608 38.487 0.119 0.000 1.461 490 N HN 0.374 nan 8.380 nan 0.000 0.510 491 D N -1.347 119.205 120.400 0.253 0.000 2.463 491 D HA 0.279 4.914 4.640 -0.008 0.000 0.224 491 D C 0.584 177.043 176.300 0.265 0.000 1.174 491 D CA -0.439 53.710 54.000 0.248 0.000 0.829 491 D CB -0.138 40.760 40.800 0.164 0.000 0.993 491 D HN 0.689 nan 8.370 nan 0.000 0.497 492 G N 0.022 109.044 108.800 0.370 0.000 2.525 492 G HA2 0.493 4.448 3.960 -0.008 0.000 0.287 492 G HA3 0.493 4.448 3.960 -0.008 0.000 0.287 492 G C 0.013 174.972 174.900 0.097 0.000 1.350 492 G CA -0.939 44.261 45.100 0.167 0.000 1.039 492 G HN 0.226 nan 8.290 nan 0.000 0.513 493 L N 1.821 123.043 121.223 -0.002 0.000 2.483 493 L HA 0.185 4.520 4.340 -0.008 0.000 0.276 493 L C -1.428 175.511 176.870 0.114 0.000 1.213 493 L CA -1.176 53.684 54.840 0.033 0.000 0.843 493 L CB 0.430 42.486 42.059 -0.005 0.000 1.107 493 L HN 0.349 nan 8.230 nan 0.000 0.487 494 P HA 0.204 nan 4.420 nan 0.000 0.274 494 P C -0.677 176.523 177.300 -0.166 0.000 1.231 494 P CA -0.262 62.758 63.100 -0.134 0.000 0.790 494 P CB 1.064 32.640 31.700 -0.207 0.000 0.951 495 I N 1.608 121.926 120.570 -0.420 0.000 2.396 495 I HA 0.061 4.226 4.170 -0.008 0.000 0.292 495 I C 1.718 177.569 176.117 -0.444 0.000 0.999 495 I CA -0.538 60.425 61.300 -0.562 0.000 1.310 495 I CB 1.603 39.215 38.000 -0.648 0.000 1.404 495 I HN 0.115 nan 8.210 nan 0.000 0.496 496 V N 6.599 126.287 119.914 -0.377 0.000 2.341 496 V HA 0.096 4.211 4.120 -0.008 0.000 0.240 496 V C 0.472 176.423 176.094 -0.238 0.000 1.035 496 V CA 1.055 63.217 62.300 -0.230 0.000 1.033 496 V CB -0.014 31.710 31.823 -0.165 0.000 0.678 496 V HN 0.696 nan 8.190 nan 0.000 0.464 497 I N -4.340 116.019 120.570 -0.352 0.000 3.095 497 I HA 0.605 4.770 4.170 -0.008 0.000 0.310 497 I C -1.560 174.264 176.117 -0.488 0.000 1.196 497 I CA -0.902 60.211 61.300 -0.313 0.000 0.985 497 I CB 2.377 40.303 38.000 -0.125 0.000 1.250 497 I HN -0.082 nan 8.210 nan 0.000 0.446 498 F N 1.265 121.157 119.950 -0.097 0.000 2.522 498 F HA 0.655 5.180 4.527 -0.002 0.000 0.324 498 F C -0.133 175.599 175.800 -0.114 0.000 1.077 498 F CA -0.589 57.328 58.000 -0.139 0.000 0.944 498 F CB 2.119 41.053 39.000 -0.109 0.000 1.175 498 F HN 0.273 nan 8.300 nan 0.000 0.468 499 K N 1.716 122.144 120.400 0.046 0.000 2.345 499 K HA 0.638 4.953 4.320 -0.008 0.000 0.255 499 K C -1.485 175.074 176.600 -0.067 0.000 0.934 499 K CA -0.874 55.413 56.287 0.000 0.000 0.801 499 K CB 2.612 35.099 32.500 -0.022 0.000 1.137 499 K HN 0.304 nan 8.250 nan 0.000 0.424 500 V N 3.758 123.658 119.914 -0.023 0.000 2.407 500 V HA 0.199 4.314 4.120 -0.008 0.000 0.278 500 V C -0.211 175.962 176.094 0.132 0.000 1.037 500 V CA -0.521 61.764 62.300 -0.026 0.000 0.900 500 V CB 1.102 32.939 31.823 0.022 0.000 0.983 500 V HN 0.709 nan 8.190 nan 0.000 0.459 501 Q N 4.144 124.029 119.800 0.141 0.000 2.348 501 Q HA 0.734 5.069 4.340 -0.008 0.000 0.271 501 Q C -1.463 174.881 176.000 0.575 0.000 1.067 501 Q CA -0.732 55.226 55.803 0.258 0.000 0.839 501 Q CB 3.051 31.785 28.738 -0.006 0.000 1.354 501 Q HN 0.842 nan 8.270 nan 0.000 0.447 502 Y N -1.645 118.910 120.300 0.425 0.000 2.638 502 Y HA 0.770 5.315 4.550 -0.009 0.000 0.335 502 Y C -1.026 174.873 175.900 -0.001 0.000 1.155 502 Y CA -1.299 56.915 58.100 0.191 0.000 1.046 502 Y CB 1.469 39.943 38.460 0.023 0.000 1.303 502 Y HN 0.770 nan 8.280 nan 0.000 0.460 506 G N 0.911 109.634 108.800 -0.128 0.000 2.378 506 G HA2 0.420 4.375 3.960 -0.008 0.000 0.198 506 G HA3 0.420 4.375 3.960 -0.008 0.000 0.198 506 G C -1.123 173.713 174.900 -0.105 0.000 1.223 506 G CA 0.381 45.419 45.100 -0.103 0.000 1.088 506 G HN 1.632 nan 8.290 nan 0.000 0.530 507 K N -0.188 120.156 120.400 -0.094 0.000 2.466 507 K HA 0.823 5.138 4.320 -0.008 0.000 0.260 507 K C 0.636 177.184 176.600 -0.086 0.000 1.011 507 K CA -0.137 56.098 56.287 -0.087 0.000 0.871 507 K CB 1.200 33.665 32.500 -0.058 0.000 1.404 507 K HN 1.363 nan 8.250 nan 0.000 0.450 508 R N 0.938 121.392 120.500 -0.076 0.000 3.651 508 R HA -0.138 4.197 4.340 -0.008 0.000 0.292 508 R C -0.805 175.440 176.300 -0.092 0.000 1.161 508 R CA 0.857 56.916 56.100 -0.067 0.000 0.787 508 R CB -0.779 29.490 30.300 -0.053 0.000 1.249 508 R HN 0.399 nan 8.270 nan 0.000 0.476 509 K N 1.245 121.567 120.400 -0.130 0.000 2.095 509 K HA 0.295 4.610 4.320 -0.008 0.000 0.252 509 K C 0.266 176.747 176.600 -0.199 0.000 0.977 509 K CA -0.579 55.599 56.287 -0.182 0.000 0.900 509 K CB 1.019 33.368 32.500 -0.252 0.000 1.060 509 K HN 0.370 nan 8.250 nan 0.000 0.449 510 N N 0.111 118.688 118.700 -0.206 0.000 2.319 510 N HA 0.258 4.993 4.740 -0.008 0.000 0.305 510 N C -1.025 174.353 175.510 -0.220 0.000 1.103 510 N CA -0.624 52.332 53.050 -0.157 0.000 0.815 510 N CB 0.911 39.349 38.487 -0.081 0.000 1.288 510 N HN 0.371 nan 8.380 nan 0.000 0.493 511 W N 0.650 121.874 121.300 -0.125 0.000 2.311 511 W HA 0.215 4.870 4.660 -0.010 0.000 0.310 511 W C 0.703 177.080 176.519 -0.237 0.000 1.274 511 W CA -0.188 57.053 57.345 -0.172 0.000 1.215 511 W CB 0.966 30.357 29.460 -0.115 0.000 1.227 511 W HN 0.514 nan 8.180 nan 0.000 0.523 512 Q N 2.174 121.868 119.800 -0.177 0.000 2.257 512 Q HA 0.561 4.896 4.340 -0.008 0.000 0.262 512 Q C -0.732 175.102 176.000 -0.276 0.000 0.997 512 Q CA -0.336 55.256 55.803 -0.352 0.000 0.873 512 Q CB 1.663 29.965 28.738 -0.726 0.000 1.312 512 Q HN 0.347 nan 8.270 nan 0.000 0.450 513 T N 2.274 116.783 114.554 -0.075 0.000 2.829 513 T HA 0.499 4.844 4.350 -0.008 0.000 0.280 513 T C -0.607 174.203 174.700 0.184 0.000 0.999 513 T CA -0.523 61.620 62.100 0.073 0.000 0.983 513 T CB 1.077 69.968 68.868 0.039 0.000 0.968 513 T HN 0.785 nan 8.240 nan 0.000 0.446 514 T N 0.741 115.465 114.554 0.283 0.000 2.813 514 T HA 0.221 4.566 4.350 -0.008 0.000 0.297 514 T C 0.531 175.309 174.700 0.130 0.000 1.036 514 T CA -0.764 61.479 62.100 0.237 0.000 1.044 514 T CB 0.349 69.325 68.868 0.179 0.000 0.993 514 T HN 0.437 nan 8.240 nan 0.000 0.535 515 N N 1.720 120.481 118.700 0.101 0.000 2.968 515 N HA 0.181 4.916 4.740 -0.008 0.000 0.271 515 N C -1.232 174.315 175.510 0.062 0.000 1.174 515 N CA -0.264 52.827 53.050 0.069 0.000 1.096 515 N CB -0.568 37.954 38.487 0.057 0.000 1.403 515 N HN 0.783 nan 8.380 nan 0.000 0.522 516 D N 1.296 121.736 120.400 0.067 0.000 2.474 516 D HA 0.119 4.754 4.640 -0.008 0.000 0.234 516 D C -1.294 175.052 176.300 0.076 0.000 1.323 516 D CA -0.474 53.567 54.000 0.069 0.000 0.915 516 D CB -0.024 40.822 40.800 0.076 0.000 1.487 516 D HN 0.086 nan 8.370 nan 0.000 0.524 517 N N 3.372 122.109 118.700 0.061 0.000 2.402 517 N HA 0.233 4.968 4.740 -0.008 0.000 0.252 517 N C 0.007 175.567 175.510 0.083 0.000 1.118 517 N CA 0.061 53.146 53.050 0.058 0.000 0.945 517 N CB 0.931 39.435 38.487 0.028 0.000 1.147 517 N HN 0.502 nan 8.380 nan 0.000 0.495 518 I N 4.129 124.781 120.570 0.136 0.000 2.337 518 I HA 0.188 4.353 4.170 -0.008 0.000 0.291 518 I C -1.984 174.235 176.117 0.171 0.000 1.046 518 I CA -1.808 59.606 61.300 0.191 0.000 1.324 518 I CB 0.826 39.009 38.000 0.305 0.000 1.409 518 I HN 0.093 nan 8.210 nan 0.000 0.494 519 P HA -0.017 nan 4.420 nan 0.000 0.271 519 P C 0.160 177.575 177.300 0.193 0.000 1.218 519 P CA -0.066 63.097 63.100 0.106 0.000 0.780 519 P CB 0.566 32.322 31.700 0.093 0.000 0.901 520 Y N 3.061 123.373 120.300 0.020 0.000 2.224 520 Y HA -0.059 4.485 4.550 -0.010 0.000 0.289 520 Y C 1.620 177.707 175.900 0.312 0.000 1.146 520 Y CA 2.299 60.498 58.100 0.166 0.000 1.182 520 Y CB -0.687 37.763 38.460 -0.017 0.000 0.983 520 Y HN 0.708 nan 8.280 nan 0.000 0.524 521 G N 0.800 109.770 108.800 0.283 0.000 2.601 521 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.252 521 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.252 521 G C -0.665 174.326 174.900 0.152 0.000 1.294 521 G CA 0.204 45.402 45.100 0.163 0.000 0.912 521 G HN 0.419 nan 8.290 nan 0.000 0.574 522 K N 0.790 121.219 120.400 0.048 0.000 2.435 522 K HA 0.606 4.921 4.320 -0.008 0.000 0.251 522 K C -2.022 174.547 176.600 -0.051 0.000 0.954 522 K CA -1.290 55.005 56.287 0.012 0.000 0.820 522 K CB 2.554 35.058 32.500 0.007 0.000 1.292 522 K HN 0.583 nan 8.250 nan 0.000 0.436 523 P HA 0.126 nan 4.420 nan 0.000 0.297 523 P C 0.027 177.293 177.300 -0.057 0.000 1.303 523 P CA -0.370 62.702 63.100 -0.047 0.000 0.753 523 P CB 0.859 32.537 31.700 -0.037 0.000 1.281 524 K N -1.051 119.259 120.400 -0.149 0.000 2.025 524 K HA -0.069 4.246 4.320 -0.008 0.000 0.207 524 K C -0.083 176.235 176.600 -0.470 0.000 1.049 524 K CA 1.124 57.164 56.287 -0.411 0.000 0.933 524 K CB -0.041 31.989 32.500 -0.783 0.000 0.714 524 K HN 0.444 nan 8.250 nan 0.000 0.438 525 W N 0.620 121.985 121.300 0.109 0.000 2.915 525 W HA 0.236 4.897 4.660 0.000 0.000 0.337 525 W C -0.153 176.347 176.519 -0.031 0.000 1.102 525 W CA -1.188 56.188 57.345 0.051 0.000 1.224 525 W CB 1.016 30.512 29.460 0.060 0.000 1.416 525 W HN 0.051 nan 8.180 nan 0.000 0.503 526 N N 0.459 119.244 118.700 0.142 0.000 2.282 526 N HA 0.252 4.987 4.740 -0.008 0.000 0.240 526 N C -0.648 174.867 175.510 0.007 0.000 1.182 526 N CA -0.220 52.835 53.050 0.008 0.000 0.874 526 N CB 0.983 39.395 38.487 -0.125 0.000 1.126 526 N HN 0.273 nan 8.380 nan 0.000 0.516 527 S N -0.475 115.260 115.700 0.058 0.000 2.615 527 S HA 0.156 4.621 4.470 -0.008 0.000 0.268 527 S C 0.092 174.692 174.600 0.001 0.000 1.146 527 S CA -0.547 57.660 58.200 0.011 0.000 0.818 527 S CB 0.433 63.621 63.200 -0.021 0.000 1.111 527 S HN 0.209 nan 8.310 nan 0.000 0.465 528 E N 0.821 121.002 120.200 -0.031 0.000 2.268 528 E HA -0.065 4.280 4.350 -0.008 0.000 0.195 528 E C 1.564 178.090 176.600 -0.122 0.000 0.995 528 E CA 0.786 57.147 56.400 -0.066 0.000 0.836 528 E CB -0.228 29.442 29.700 -0.051 0.000 0.763 528 E HN 0.380 nan 8.360 nan 0.000 0.491 529 L N -0.039 121.125 121.223 -0.097 0.000 2.270 529 L HA 0.258 4.593 4.340 -0.008 0.000 0.210 529 L C 0.945 177.717 176.870 -0.164 0.000 1.104 529 L CA 1.702 56.474 54.840 -0.113 0.000 0.804 529 L CB 0.361 42.386 42.059 -0.057 0.000 0.937 529 L HN 0.353 nan 8.230 nan 0.000 0.450 530 G N -1.020 107.706 108.800 -0.123 0.000 2.470 530 G HA2 0.026 3.981 3.960 -0.008 0.000 0.145 530 G HA3 0.026 3.981 3.960 -0.008 0.000 0.145 530 G C -1.168 173.914 174.900 0.303 0.000 1.223 530 G CA -0.296 44.773 45.100 -0.052 0.000 1.058 530 G HN 0.057 nan 8.290 nan 0.000 0.469 531 K N 0.817 121.468 120.400 0.419 0.000 2.463 531 K HA 0.626 4.941 4.320 -0.008 0.000 0.255 531 K C -0.026 176.530 176.600 -0.075 0.000 0.942 531 K CA -0.100 56.281 56.287 0.156 0.000 0.814 531 K CB 1.522 34.118 32.500 0.159 0.000 1.122 531 K HN 0.877 nan 8.250 nan 0.000 0.425 532 S N 2.842 118.354 115.700 -0.313 0.000 2.585 532 S HA 0.627 5.092 4.470 -0.008 0.000 0.277 532 S C -0.473 173.634 174.600 -0.821 0.000 1.241 532 S CA -0.565 57.398 58.200 -0.395 0.000 1.041 532 S CB 0.513 63.547 63.200 -0.276 0.000 0.987 532 S HN 0.389 nan 8.310 nan 0.000 0.512 533 F N -0.085 119.329 119.950 -0.892 0.000 2.613 533 F HA 0.698 5.218 4.527 -0.012 0.000 0.314 533 F C 0.412 175.470 175.800 -1.237 0.000 1.075 533 F CA -0.514 56.788 58.000 -1.163 0.000 0.945 533 F CB 2.653 40.550 39.000 -1.838 0.000 1.310 533 F HN 0.906 nan 8.300 nan 0.000 0.467 534 T N -0.451 113.723 114.554 -0.633 0.000 2.883 534 T HA 0.966 5.311 4.350 -0.008 0.000 0.296 534 T C -1.136 173.498 174.700 -0.110 0.000 1.117 534 T CA -0.826 61.061 62.100 -0.355 0.000 1.006 534 T CB 2.014 70.761 68.868 -0.202 0.000 1.191 534 T HN 1.222 nan 8.240 nan 0.000 0.508 535 A N 1.097 123.970 122.820 0.088 0.000 2.597 535 A HA 0.820 5.135 4.320 -0.008 0.000 0.292 535 A C -0.435 177.171 177.584 0.036 0.000 1.057 535 A CA -0.658 51.460 52.037 0.134 0.000 0.674 535 A CB 1.053 20.248 19.000 0.324 0.000 1.278 535 A HN 1.741 nan 8.150 nan 0.000 0.416 536 S N -0.298 115.397 115.700 -0.008 0.000 2.621 536 S HA 0.832 5.297 4.470 -0.008 0.000 0.302 536 S C -0.765 173.775 174.600 -0.099 0.000 1.093 536 S CA -0.729 57.422 58.200 -0.081 0.000 1.017 536 S CB 1.667 64.821 63.200 -0.077 0.000 1.077 536 S HN 1.321 nan 8.310 nan 0.000 0.517 537 V N 2.354 122.160 119.914 -0.180 0.000 2.444 537 V HA 0.644 4.759 4.120 -0.008 0.000 0.294 537 V C 0.477 176.431 176.094 -0.233 0.000 1.022 537 V CA -0.373 61.782 62.300 -0.240 0.000 0.850 537 V CB 1.190 32.816 31.823 -0.328 0.000 0.992 537 V HN 1.211 nan 8.190 nan 0.000 0.426 538 T N 0.007 114.449 114.554 -0.186 0.000 2.870 538 T HA 0.579 4.924 4.350 -0.008 0.000 0.277 538 T C 0.232 174.857 174.700 -0.125 0.000 1.000 538 T CA 0.023 62.044 62.100 -0.131 0.000 0.982 538 T CB 1.382 70.207 68.868 -0.072 0.000 1.249 538 T HN 0.666 nan 8.240 nan 0.000 0.589 539 D N -0.694 119.665 120.400 -0.068 0.000 2.772 539 D HA -0.136 4.499 4.640 -0.008 0.000 0.233 539 D C -0.603 175.680 176.300 -0.029 0.000 1.143 539 D CA 0.532 54.515 54.000 -0.028 0.000 0.700 539 D CB -1.675 39.126 40.800 0.002 0.000 1.076 539 D HN 0.617 nan 8.370 nan 0.000 0.430 540 L N -0.260 120.918 121.223 -0.076 0.000 2.375 540 L HA 0.429 4.764 4.340 -0.008 0.000 0.268 540 L C 1.067 177.965 176.870 0.047 0.000 1.058 540 L CA -0.778 54.011 54.840 -0.085 0.000 0.803 540 L CB 1.172 43.040 42.059 -0.318 0.000 1.212 540 L HN -0.134 nan 8.230 nan 0.000 0.451 541 K N 2.963 123.482 120.400 0.198 0.000 2.240 541 K HA 0.371 4.686 4.320 -0.008 0.000 0.271 541 K C -2.350 174.437 176.600 0.312 0.000 1.018 541 K CA -1.640 54.795 56.287 0.246 0.000 0.874 541 K CB 1.392 34.063 32.500 0.286 0.000 1.098 541 K HN 0.289 nan 8.250 nan 0.000 0.458 542 P HA -0.041 nan 4.420 nan 0.000 0.275 542 P C -0.393 176.866 177.300 -0.068 0.000 1.266 542 P CA -0.016 63.109 63.100 0.042 0.000 0.793 542 P CB 0.655 32.347 31.700 -0.013 0.000 1.074 543 Q N -1.749 117.892 119.800 -0.265 0.000 2.503 543 Q HA -0.180 4.155 4.340 -0.008 0.000 0.267 543 Q C -0.823 174.908 176.000 -0.450 0.000 1.030 543 Q CA 0.910 56.536 55.803 -0.294 0.000 1.041 543 Q CB -1.260 27.346 28.738 -0.219 0.000 1.406 543 Q HN 0.614 nan 8.270 nan 0.000 0.524 544 H N -1.607 117.396 119.070 -0.112 0.000 2.977 544 H HA 0.507 5.058 4.556 -0.009 0.000 0.350 544 H C -0.611 174.611 175.328 -0.177 0.000 1.238 544 H CA 0.018 55.996 56.048 -0.117 0.000 1.124 544 H CB 1.976 31.605 29.762 -0.223 0.000 1.866 544 H HN 0.063 nan 8.280 nan 0.000 0.550 545 T N 1.662 116.151 114.554 -0.109 0.000 2.855 545 T HA 0.548 4.893 4.350 -0.008 0.000 0.281 545 T C -0.776 173.698 174.700 -0.377 0.000 1.007 545 T CA -0.547 61.514 62.100 -0.066 0.000 1.009 545 T CB 0.744 69.645 68.868 0.056 0.000 0.983 545 T HN 0.269 nan 8.240 nan 0.000 0.455 546 Y N 0.398 120.768 120.300 0.116 0.000 2.634 546 Y HA 0.688 5.232 4.550 -0.009 0.000 0.340 546 Y C 0.529 176.358 175.900 -0.119 0.000 1.058 546 Y CA -1.378 56.678 58.100 -0.075 0.000 1.081 546 Y CB 1.860 40.222 38.460 -0.162 0.000 1.295 546 Y HN 0.302 nan 8.280 nan 0.000 0.487 547 R N 0.797 121.166 120.500 -0.218 0.000 2.750 547 R HA 0.684 5.019 4.340 -0.008 0.000 0.281 547 R C -2.002 174.121 176.300 -0.294 0.000 0.972 547 R CA -0.868 55.174 56.100 -0.097 0.000 0.912 547 R CB 1.926 32.192 30.300 -0.055 0.000 1.187 547 R HN 0.533 nan 8.270 nan 0.000 0.464 548 F N 0.805 121.000 119.950 0.409 0.000 2.599 548 F HA 0.589 5.113 4.527 -0.006 0.000 0.311 548 F C 0.015 175.982 175.800 0.279 0.000 1.076 548 F CA -0.904 57.339 58.000 0.405 0.000 0.937 548 F CB 1.976 41.092 39.000 0.192 0.000 1.282 548 F HN 0.423 nan 8.300 nan 0.000 0.460 549 R N 1.112 121.770 120.500 0.263 0.000 2.716 549 R HA 0.733 5.068 4.340 -0.008 0.000 0.271 549 R C -2.449 173.730 176.300 -0.202 0.000 1.028 549 R CA -0.887 55.175 56.100 -0.064 0.000 0.883 549 R CB 1.676 31.772 30.300 -0.341 0.000 1.250 549 R HN 0.461 nan 8.270 nan 0.000 0.465 550 I N 2.607 122.993 120.570 -0.308 0.000 2.378 550 I HA 0.368 4.533 4.170 -0.008 0.000 0.291 550 I C -0.335 175.614 176.117 -0.281 0.000 0.992 550 I CA -0.897 60.124 61.300 -0.464 0.000 1.154 550 I CB 1.474 38.918 38.000 -0.926 0.000 1.315 550 I HN 0.649 nan 8.210 nan 0.000 0.448 551 L N 6.090 127.186 121.223 -0.212 0.000 2.282 551 L HA 0.770 5.105 4.340 -0.008 0.000 0.288 551 L C -0.140 176.695 176.870 -0.058 0.000 1.033 551 L CA -0.315 54.450 54.840 -0.125 0.000 0.807 551 L CB 1.337 43.317 42.059 -0.132 0.000 1.209 551 L HN 0.752 nan 8.230 nan 0.000 0.423 552 A N 5.235 128.012 122.820 -0.071 0.000 2.304 552 A HA 0.696 5.011 4.320 -0.008 0.000 0.323 552 A C -0.985 176.366 177.584 -0.389 0.000 1.195 552 A CA -0.511 51.359 52.037 -0.279 0.000 0.826 552 A CB 1.534 20.341 19.000 -0.322 0.000 1.184 552 A HN 0.495 nan 8.150 nan 0.000 0.496 553 V N 3.497 123.120 119.914 -0.484 0.000 2.370 553 V HA 0.336 4.451 4.120 -0.008 0.000 0.283 553 V C -0.789 175.029 176.094 -0.460 0.000 1.023 553 V CA -0.325 61.788 62.300 -0.311 0.000 0.857 553 V CB 0.349 32.056 31.823 -0.194 0.000 0.985 553 V HN 0.797 nan 8.190 nan 0.000 0.443 554 Y N 1.869 122.094 120.300 -0.125 0.000 2.392 554 Y HA 0.229 4.772 4.550 -0.011 0.000 0.323 554 Y C 1.892 177.727 175.900 -0.109 0.000 1.291 554 Y CA -0.123 57.901 58.100 -0.126 0.000 1.345 554 Y CB 0.952 39.347 38.460 -0.108 0.000 1.320 554 Y HN 0.676 nan 8.280 nan 0.000 0.518 555 S N -0.272 115.456 115.700 0.046 0.000 2.537 555 S HA -0.178 4.287 4.470 -0.008 0.000 0.240 555 S C 0.800 175.403 174.600 0.005 0.000 0.981 555 S CA 1.228 59.425 58.200 -0.005 0.000 0.948 555 S CB -0.645 62.541 63.200 -0.023 0.000 0.759 555 S HN 0.803 nan 8.310 nan 0.000 0.531 556 N N 0.864 119.581 118.700 0.029 0.000 2.235 556 N HA 0.086 4.821 4.740 -0.008 0.000 0.209 556 N C 0.229 175.742 175.510 0.006 0.000 1.122 556 N CA 0.339 53.390 53.050 0.002 0.000 0.845 556 N CB -0.771 37.705 38.487 -0.018 0.000 1.004 556 N HN 0.353 nan 8.380 nan 0.000 0.499 557 N N -0.166 118.546 118.700 0.020 0.000 2.878 557 N HA -0.215 4.520 4.740 -0.008 0.000 0.247 557 N C -1.127 174.400 175.510 0.030 0.000 1.021 557 N CA 1.009 54.067 53.050 0.013 0.000 0.873 557 N CB -1.333 37.151 38.487 -0.005 0.000 1.128 557 N HN 0.562 nan 8.380 nan 0.000 0.571 558 D N 0.164 120.602 120.400 0.063 0.000 2.344 558 D HA 0.319 4.954 4.640 -0.008 0.000 0.244 558 D C -0.237 176.157 176.300 0.157 0.000 1.134 558 D CA 0.250 54.285 54.000 0.058 0.000 0.930 558 D CB 0.407 41.194 40.800 -0.021 0.000 1.175 558 D HN 0.341 nan 8.370 nan 0.000 0.437 559 N N 1.821 120.582 118.700 0.102 0.000 2.284 559 N HA 0.342 5.077 4.740 -0.008 0.000 0.300 559 N C -0.866 174.715 175.510 0.119 0.000 1.047 559 N CA -0.665 52.449 53.050 0.107 0.000 0.821 559 N CB 1.750 40.247 38.487 0.016 0.000 1.337 559 N HN 0.192 nan 8.380 nan 0.000 0.482 560 K N 1.866 122.384 120.400 0.196 0.000 2.482 560 K HA 0.317 4.631 4.320 -0.008 0.000 0.251 560 K C -1.350 175.296 176.600 0.077 0.000 0.936 560 K CA -0.657 55.717 56.287 0.145 0.000 0.791 560 K CB 2.166 34.802 32.500 0.228 0.000 1.213 560 K HN 0.454 nan 8.250 nan 0.000 0.428 561 E N 0.815 121.012 120.200 -0.005 0.000 2.214 561 E HA 0.205 4.550 4.350 -0.008 0.000 0.274 561 E C -0.306 176.271 176.600 -0.038 0.000 0.977 561 E CA -0.494 55.861 56.400 -0.074 0.000 0.827 561 E CB 1.470 31.060 29.700 -0.185 0.000 1.130 561 E HN 0.562 nan 8.360 nan 0.000 0.394 562 S N 2.136 117.800 115.700 -0.060 0.000 2.608 562 S HA 0.261 4.726 4.470 -0.008 0.000 0.261 562 S C 0.428 175.017 174.600 -0.018 0.000 1.314 562 S CA -0.884 57.309 58.200 -0.012 0.000 0.992 562 S CB 0.411 63.592 63.200 -0.032 0.000 0.935 562 S HN 0.375 nan 8.310 nan 0.000 0.564 563 N N 1.443 120.161 118.700 0.030 0.000 2.371 563 N HA 0.192 4.926 4.740 -0.008 0.000 0.243 563 N C 0.287 175.835 175.510 0.063 0.000 1.287 563 N CA 0.226 53.304 53.050 0.047 0.000 0.911 563 N CB 0.302 38.831 38.487 0.069 0.000 1.142 563 N HN 0.908 nan 8.380 nan 0.000 0.451 564 T N -2.349 112.270 114.554 0.109 0.000 2.898 564 T HA 0.256 4.601 4.350 -0.008 0.000 0.301 564 T C 0.800 175.617 174.700 0.195 0.000 1.049 564 T CA -0.892 61.321 62.100 0.188 0.000 1.095 564 T CB 0.364 69.403 68.868 0.285 0.000 0.976 564 T HN 0.467 nan 8.240 nan 0.000 0.539 565 S N 1.404 117.258 115.700 0.256 0.000 2.608 565 S HA 0.559 5.024 4.470 -0.008 0.000 0.261 565 S C 0.606 175.354 174.600 0.247 0.000 1.314 565 S CA -0.668 57.686 58.200 0.256 0.000 0.992 565 S CB -0.048 63.366 63.200 0.356 0.000 0.935 565 S HN 1.301 nan 8.310 nan 0.000 0.564 566 A N 0.968 123.927 122.820 0.233 0.000 2.346 566 A HA 0.360 4.675 4.320 -0.008 0.000 0.252 566 A C 0.394 178.143 177.584 0.276 0.000 1.089 566 A CA -0.588 51.577 52.037 0.213 0.000 0.797 566 A CB -0.193 18.922 19.000 0.192 0.000 1.047 566 A HN 0.846 nan 8.150 nan 0.000 0.494 567 K N -0.331 120.203 120.400 0.224 0.000 2.436 567 K HA 0.204 4.519 4.320 -0.008 0.000 0.275 567 K C -1.133 175.680 176.600 0.355 0.000 0.999 567 K CA 0.738 57.170 56.287 0.242 0.000 0.980 567 K CB 0.322 32.908 32.500 0.145 0.000 0.919 567 K HN 0.495 nan 8.250 nan 0.000 0.484 568 F N 3.610 123.729 119.950 0.282 0.000 2.499 568 F HA 0.184 4.707 4.527 -0.008 0.000 0.333 568 F C -1.079 174.933 175.800 0.353 0.000 1.138 568 F CA -1.127 57.072 58.000 0.331 0.000 0.945 568 F CB 0.775 40.038 39.000 0.439 0.000 1.181 568 F HN 0.425 nan 8.300 nan 0.000 0.435 569 Y N 7.475 127.479 120.300 -0.493 0.000 2.365 569 Y HA 0.495 5.038 4.550 -0.010 0.000 0.340 569 Y C -1.201 174.386 175.900 -0.522 0.000 1.016 569 Y CA -0.797 57.107 58.100 -0.327 0.000 1.196 569 Y CB 0.921 39.234 38.460 -0.245 0.000 1.167 569 Y HN 0.608 nan 8.280 nan 0.000 0.509 570 L N 6.990 127.850 121.223 -0.606 0.000 2.261 570 L HA 0.329 4.664 4.340 -0.008 0.000 0.289 570 L C -0.491 175.985 176.870 -0.655 0.000 1.059 570 L CA -0.281 54.370 54.840 -0.314 0.000 0.816 570 L CB 0.662 42.810 42.059 0.148 0.000 1.191 570 L HN 0.762 nan 8.230 nan 0.000 0.431 571 Q N 7.668 127.234 119.800 -0.389 0.000 2.297 571 Q HA 0.336 4.671 4.340 -0.008 0.000 0.267 571 Q C -2.329 173.622 176.000 -0.081 0.000 1.006 571 Q CA -1.145 54.553 55.803 -0.175 0.000 0.896 571 Q CB 0.836 29.592 28.738 0.031 0.000 1.186 571 Q HN 0.470 nan 8.270 nan 0.000 0.392 572 P HA 0.214 nan 4.420 nan 0.000 0.279 572 P C -0.333 176.974 177.300 0.011 0.000 1.276 572 P CA -0.494 62.596 63.100 -0.017 0.000 0.801 572 P CB 0.578 32.269 31.700 -0.014 0.000 1.127 573 G N -0.391 108.417 108.800 0.012 0.000 2.491 573 G HA2 0.340 4.295 3.960 -0.008 0.000 0.238 573 G HA3 0.340 4.295 3.960 -0.008 0.000 0.238 573 G C 0.131 175.043 174.900 0.020 0.000 1.277 573 G CA -0.080 45.030 45.100 0.016 0.000 0.851 573 G HN 0.650 nan 8.290 nan 0.000 0.573 574 A N 0.913 123.746 122.820 0.021 0.000 2.498 574 A HA 0.597 4.912 4.320 -0.008 0.000 0.239 574 A C 0.962 178.555 177.584 0.016 0.000 1.068 574 A CA 0.468 52.518 52.037 0.021 0.000 0.766 574 A CB 0.142 19.153 19.000 0.019 0.000 1.003 574 A HN 1.740 nan 8.150 nan 0.000 0.497 575 A N 2.030 124.859 122.820 0.015 0.000 2.257 575 A HA 0.633 4.948 4.320 -0.008 0.000 0.289 575 A C 0.304 177.894 177.584 0.009 0.000 1.095 575 A CA -0.608 51.436 52.037 0.011 0.000 0.836 575 A CB 0.124 19.130 19.000 0.010 0.000 1.111 575 A HN 0.855 nan 8.150 nan 0.000 0.497 576 L N 0.903 122.130 121.223 0.007 0.000 2.452 576 L HA 0.119 4.454 4.340 -0.008 0.000 0.267 576 L C 0.262 177.134 176.870 0.004 0.000 1.188 576 L CA -0.605 54.239 54.840 0.006 0.000 0.821 576 L CB 0.124 42.186 42.059 0.005 0.000 1.102 576 L HN 0.672 nan 8.230 nan 0.000 0.470 577 D N 0.000 120.402 120.400 0.004 0.000 6.856 577 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 577 D CA 0.000 54.001 54.000 0.002 0.000 0.868 577 D CB 0.000 40.801 40.800 0.002 0.000 0.688 577 D HN 0.000 nan 8.370 nan 0.000 0.683