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 3nsu_1_A DATA FIRST_RESID 466 DATA SEQUENCE PFTEIKSGFL ERRSKFLKSY SKGYYVLTPN FLHEFKTADR KKDLVPVMSL DATA SEQUENCE ALSECTVTEH SRKNSTSSPN STGSDAKFVL HAKXXXXXXX XHNWVFKADS DATA SEQUENCE YESMMSWFDN LKILTST 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 466 P HA 0.000 nan 4.420 nan 0.000 0.216 466 P C 0.000 177.436 177.300 0.227 0.000 1.155 466 P CA 0.000 63.170 63.100 0.117 0.000 0.800 466 P CB 0.000 31.736 31.700 0.060 0.000 0.726 467 F N 0.101 120.056 119.950 0.007 0.000 2.662 467 F HA 0.260 4.786 4.527 -0.002 0.000 0.319 467 F C 0.242 176.061 175.800 0.032 0.000 1.079 467 F CA 0.082 58.095 58.000 0.021 0.000 1.062 467 F CB 1.609 40.618 39.000 0.015 0.000 1.299 467 F HN 0.473 nan 8.300 nan 0.000 0.487 468 T N 0.668 115.247 114.554 0.042 0.000 4.029 468 T HA 0.097 4.444 4.350 -0.006 0.000 0.226 468 T C 0.123 174.956 174.700 0.220 0.000 0.838 468 T CA -0.214 61.944 62.100 0.097 0.000 0.907 468 T CB -0.500 68.378 68.868 0.017 0.000 1.296 468 T HN 0.637 nan 8.240 nan 0.000 0.711 469 E N 0.830 121.238 120.200 0.346 0.000 2.344 469 E HA 0.197 4.544 4.350 -0.006 0.000 0.270 469 E C 0.312 176.982 176.600 0.117 0.000 1.021 469 E CA -0.491 56.074 56.400 0.274 0.000 0.887 469 E CB 0.555 30.374 29.700 0.198 0.000 0.997 469 E HN 0.541 nan 8.360 nan 0.000 0.429 470 I N 3.401 124.016 120.570 0.074 0.000 2.628 470 I HA 0.102 4.268 4.170 -0.006 0.000 0.255 470 I C 0.960 177.028 176.117 -0.082 0.000 1.119 470 I CA 0.414 61.710 61.300 -0.006 0.000 1.448 470 I CB 0.230 38.220 38.000 -0.017 0.000 1.133 470 I HN 0.466 nan 8.210 nan 0.000 0.438 471 K N 0.507 120.840 120.400 -0.112 0.000 2.527 471 K HA 0.468 4.785 4.320 -0.006 0.000 0.260 471 K C -1.309 175.178 176.600 -0.189 0.000 0.937 471 K CA -0.495 55.630 56.287 -0.271 0.000 0.826 471 K CB 2.046 34.197 32.500 -0.583 0.000 1.359 471 K HN 0.101 nan 8.250 nan 0.000 0.434 472 S N 0.730 116.316 115.700 -0.190 0.000 2.588 472 S HA 0.962 5.429 4.470 -0.006 0.000 0.275 472 S C -0.508 174.035 174.600 -0.095 0.000 1.130 472 S CA -0.310 57.830 58.200 -0.100 0.000 0.855 472 S CB 2.019 65.156 63.200 -0.105 0.000 1.116 472 S HN 1.016 nan 8.310 nan 0.000 0.472 473 G N 0.232 108.900 108.800 -0.219 0.000 2.328 473 G HA2 0.430 4.386 3.960 -0.006 0.000 0.299 473 G HA3 0.430 4.386 3.960 -0.006 0.000 0.299 473 G C -1.709 173.151 174.900 -0.066 0.000 1.435 473 G CA -1.022 44.068 45.100 -0.016 0.000 0.865 473 G HN 0.592 nan 8.290 nan 0.000 0.601 474 F N -0.115 119.964 119.950 0.215 0.000 2.429 474 F HA 0.738 5.257 4.527 -0.013 0.000 0.348 474 F C 0.921 176.823 175.800 0.169 0.000 1.109 474 F CA 0.091 58.237 58.000 0.244 0.000 1.232 474 F CB 1.163 40.316 39.000 0.255 0.000 1.157 474 F HN 0.233 nan 8.300 nan 0.000 0.564 475 L N 2.067 123.497 121.223 0.346 0.000 2.465 475 L HA 0.390 4.727 4.340 -0.006 0.000 0.257 475 L C -0.952 176.048 176.870 0.217 0.000 0.988 475 L CA -0.934 53.964 54.840 0.096 0.000 0.827 475 L CB 2.591 44.419 42.059 -0.386 0.000 1.397 475 L HN 0.501 nan 8.230 nan 0.000 0.410 476 E N 1.964 122.229 120.200 0.109 0.000 2.174 476 E HA 0.376 4.723 4.350 -0.006 0.000 0.282 476 E C -0.884 175.809 176.600 0.156 0.000 0.992 476 E CA -0.627 55.857 56.400 0.140 0.000 0.803 476 E CB 2.296 31.970 29.700 -0.042 0.000 1.090 476 E HN 0.271 nan 8.360 nan 0.000 0.396 477 R N 2.743 123.324 120.500 0.134 0.000 2.294 477 R HA 0.266 4.603 4.340 -0.006 0.000 0.319 477 R C -0.449 175.809 176.300 -0.069 0.000 0.984 477 R CA -0.899 55.089 56.100 -0.188 0.000 0.861 477 R CB 0.819 30.909 30.300 -0.350 0.000 1.104 477 R HN 0.273 nan 8.270 nan 0.000 0.451 478 R N 2.252 122.594 120.500 -0.263 0.000 2.401 478 R HA 0.055 4.391 4.340 -0.006 0.000 0.299 478 R C -0.584 175.531 176.300 -0.308 0.000 1.064 478 R CA 0.317 56.079 56.100 -0.563 0.000 1.000 478 R CB 0.907 30.811 30.300 -0.659 0.000 0.973 478 R HN 0.579 nan 8.270 nan 0.000 0.438 479 S N 2.956 118.495 115.700 -0.268 0.000 2.564 479 S HA 0.090 4.556 4.470 -0.006 0.000 0.278 479 S C 0.785 175.250 174.600 -0.225 0.000 1.333 479 S CA -0.408 57.699 58.200 -0.155 0.000 1.048 479 S CB 0.581 63.734 63.200 -0.078 0.000 0.900 479 S HN 0.737 nan 8.310 nan 0.000 0.505 480 K N 2.959 123.185 120.400 -0.291 0.000 2.217 480 K HA -0.007 4.310 4.320 -0.006 0.000 0.202 480 K C 0.603 176.826 176.600 -0.629 0.000 1.051 480 K CA 1.292 57.250 56.287 -0.549 0.000 0.952 480 K CB -0.197 31.819 32.500 -0.806 0.000 0.736 480 K HN 0.603 nan 8.250 nan 0.000 0.453 481 F N 0.616 120.533 119.950 -0.055 0.000 2.711 481 F HA 0.288 4.812 4.527 -0.005 0.000 0.296 481 F C 1.590 177.365 175.800 -0.042 0.000 1.096 481 F CA -0.238 57.735 58.000 -0.044 0.000 1.280 481 F CB 0.119 39.101 39.000 -0.030 0.000 1.060 481 F HN -0.212 nan 8.300 nan 0.000 0.608 482 L N -0.111 121.176 121.223 0.107 0.000 2.591 482 L HA 0.099 4.435 4.340 -0.006 0.000 0.228 482 L C 0.487 177.360 176.870 0.006 0.000 1.133 482 L CA 0.272 55.148 54.840 0.059 0.000 0.880 482 L CB -0.499 41.590 42.059 0.050 0.000 1.033 482 L HN 0.040 nan 8.230 nan 0.000 0.450 483 K N 1.788 122.167 120.400 -0.036 0.000 3.257 483 K HA -0.165 4.151 4.320 -0.006 0.000 0.270 483 K C -0.276 176.280 176.600 -0.073 0.000 0.984 483 K CA 0.706 56.953 56.287 -0.066 0.000 0.739 483 K CB -1.304 31.181 32.500 -0.025 0.000 1.351 483 K HN 0.612 nan 8.250 nan 0.000 0.463 484 S N -1.487 114.137 115.700 -0.126 0.000 2.611 484 S HA 0.575 5.042 4.470 -0.006 0.000 0.268 484 S C -1.046 173.445 174.600 -0.182 0.000 1.156 484 S CA -1.168 56.983 58.200 -0.081 0.000 0.817 484 S CB 1.161 64.364 63.200 0.005 0.000 1.122 484 S HN 0.175 nan 8.310 nan 0.000 0.466 485 Y N 1.456 121.755 120.300 -0.001 0.000 2.376 485 Y HA 0.680 5.227 4.550 -0.004 0.000 0.325 485 Y C 0.854 176.766 175.900 0.020 0.000 1.199 485 Y CA 0.027 58.125 58.100 -0.004 0.000 1.206 485 Y CB 1.919 40.378 38.460 -0.001 0.000 1.229 485 Y HN 0.930 nan 8.280 nan 0.000 0.480 486 S N 2.382 118.204 115.700 0.202 0.000 2.561 486 S HA 0.452 4.919 4.470 -0.006 0.000 0.303 486 S C -1.079 173.644 174.600 0.205 0.000 1.110 486 S CA -1.185 57.112 58.200 0.163 0.000 1.034 486 S CB 1.287 64.555 63.200 0.112 0.000 1.010 486 S HN 0.644 nan 8.310 nan 0.000 0.482 487 K N 2.346 122.866 120.400 0.201 0.000 2.276 487 K HA 0.575 4.892 4.320 -0.006 0.000 0.283 487 K C 0.295 177.078 176.600 0.305 0.000 1.044 487 K CA -0.174 56.272 56.287 0.264 0.000 0.944 487 K CB 0.457 33.093 32.500 0.226 0.000 1.012 487 K HN 0.881 nan 8.250 nan 0.000 0.472 488 G N 2.068 111.100 108.800 0.385 0.000 2.730 488 G HA2 0.264 4.221 3.960 -0.006 0.000 0.289 488 G HA3 0.264 4.221 3.960 -0.006 0.000 0.289 488 G C -2.112 172.910 174.900 0.203 0.000 1.341 488 G CA -0.580 44.644 45.100 0.207 0.000 0.932 488 G HN 0.566 nan 8.290 nan 0.000 0.481 489 Y N 0.515 120.699 120.300 -0.193 0.000 2.335 489 Y HA 0.627 5.163 4.550 -0.024 0.000 0.339 489 Y C -1.101 174.664 175.900 -0.226 0.000 0.987 489 Y CA -0.848 57.032 58.100 -0.368 0.000 1.140 489 Y CB 0.853 39.002 38.460 -0.519 0.000 1.173 489 Y HN 0.389 nan 8.280 nan 0.000 0.486 490 Y N 4.246 124.284 120.300 -0.436 0.000 2.360 490 Y HA 0.614 5.157 4.550 -0.011 0.000 0.337 490 Y C -0.714 175.160 175.900 -0.043 0.000 1.039 490 Y CA -0.894 57.115 58.100 -0.151 0.000 1.109 490 Y CB 1.738 40.020 38.460 -0.297 0.000 1.201 490 Y HN 0.275 nan 8.280 nan 0.000 0.458 491 V N 5.126 125.229 119.914 0.316 0.000 2.483 491 V HA 0.275 4.392 4.120 -0.006 0.000 0.297 491 V C -0.977 175.339 176.094 0.370 0.000 1.027 491 V CA -0.802 61.691 62.300 0.323 0.000 0.855 491 V CB 1.698 33.729 31.823 0.347 0.000 0.995 491 V HN 0.496 nan 8.190 nan 0.000 0.424 492 L N 6.255 127.658 121.223 0.300 0.000 2.265 492 L HA 0.758 5.095 4.340 -0.006 0.000 0.288 492 L C 0.508 177.493 176.870 0.192 0.000 1.058 492 L CA 0.758 55.732 54.840 0.222 0.000 0.809 492 L CB 1.395 43.556 42.059 0.171 0.000 1.179 492 L HN 0.925 nan 8.230 nan 0.000 0.429 493 T N 1.674 116.339 114.554 0.185 0.000 2.927 493 T HA 0.587 4.934 4.350 -0.006 0.000 0.286 493 T C -2.158 172.587 174.700 0.075 0.000 1.040 493 T CA -1.875 60.333 62.100 0.180 0.000 1.010 493 T CB 1.504 70.543 68.868 0.285 0.000 1.177 493 T HN 0.374 nan 8.240 nan 0.000 0.546 494 P HA 0.044 nan 4.420 nan 0.000 0.228 494 P C 0.795 178.058 177.300 -0.062 0.000 1.151 494 P CA 0.753 63.847 63.100 -0.009 0.000 0.770 494 P CB 0.070 31.766 31.700 -0.007 0.000 0.786 495 N N -2.012 116.650 118.700 -0.063 0.000 2.510 495 N HA 0.145 4.882 4.740 -0.006 0.000 0.186 495 N C 0.134 175.305 175.510 -0.566 0.000 1.051 495 N CA 0.637 53.520 53.050 -0.277 0.000 0.877 495 N CB 0.417 38.805 38.487 -0.165 0.000 1.183 495 N HN 0.128 nan 8.380 nan 0.000 0.443 496 F N -0.087 119.770 119.950 -0.155 0.000 2.626 496 F HA 0.419 4.941 4.527 -0.009 0.000 0.311 496 F C -0.633 174.985 175.800 -0.303 0.000 1.088 496 F CA -1.030 56.785 58.000 -0.307 0.000 0.949 496 F CB 1.665 40.262 39.000 -0.671 0.000 1.322 496 F HN -0.289 nan 8.300 nan 0.000 0.461 497 L N 3.492 124.699 121.223 -0.026 0.000 2.255 497 L HA 0.427 4.763 4.340 -0.006 0.000 0.289 497 L C -0.719 176.128 176.870 -0.039 0.000 1.046 497 L CA -0.113 54.730 54.840 0.004 0.000 0.816 497 L CB -0.252 41.807 42.059 0.000 0.000 1.197 497 L HN 0.425 nan 8.230 nan 0.000 0.427 498 H N 3.807 122.961 119.070 0.141 0.000 2.467 498 H HA 0.328 4.879 4.556 -0.009 0.000 0.331 498 H C -0.745 174.440 175.328 -0.238 0.000 1.120 498 H CA -0.407 55.582 56.048 -0.097 0.000 1.270 498 H CB 1.636 31.325 29.762 -0.123 0.000 1.466 498 H HN 0.605 nan 8.280 nan 0.000 0.504 499 E N 3.022 123.005 120.200 -0.362 0.000 2.175 499 E HA 0.334 4.681 4.350 -0.006 0.000 0.278 499 E C -1.189 175.025 176.600 -0.645 0.000 0.969 499 E CA -0.489 55.514 56.400 -0.663 0.000 0.796 499 E CB 0.782 30.125 29.700 -0.595 0.000 1.104 499 E HN 0.288 nan 8.360 nan 0.000 0.395 500 F N 2.217 122.008 119.950 -0.264 0.000 2.579 500 F HA 0.355 4.881 4.527 -0.001 0.000 0.324 500 F C 1.317 177.060 175.800 -0.096 0.000 1.058 500 F CA -0.812 57.114 58.000 -0.124 0.000 0.944 500 F CB 1.602 40.569 39.000 -0.056 0.000 1.245 500 F HN 0.416 nan 8.300 nan 0.000 0.477 501 K N -0.344 120.140 120.400 0.140 0.000 2.103 501 K HA 0.011 4.328 4.320 -0.006 0.000 0.204 501 K C 0.615 177.296 176.600 0.135 0.000 1.052 501 K CA 1.432 57.782 56.287 0.105 0.000 0.945 501 K CB -0.074 32.472 32.500 0.076 0.000 0.722 501 K HN 0.778 nan 8.250 nan 0.000 0.443 502 T N -4.125 110.481 114.554 0.086 0.000 2.864 502 T HA 0.548 4.894 4.350 -0.006 0.000 0.289 502 T C 0.455 174.976 174.700 -0.299 0.000 1.082 502 T CA -0.641 61.456 62.100 -0.005 0.000 1.009 502 T CB 1.963 70.820 68.868 -0.019 0.000 1.234 502 T HN -0.035 nan 8.240 nan 0.000 0.526 503 A N -0.177 122.318 122.820 -0.543 0.000 2.238 503 A HA 0.223 4.540 4.320 -0.006 0.000 0.208 503 A C 0.924 178.102 177.584 -0.677 0.000 1.177 503 A CA 0.127 51.448 52.037 -1.193 0.000 0.804 503 A CB -0.671 17.663 19.000 -1.110 0.000 0.823 503 A HN 0.800 nan 8.150 nan 0.000 0.482 504 D N 0.658 120.824 120.400 -0.391 0.000 2.416 504 D HA 0.087 4.723 4.640 -0.006 0.000 0.240 504 D C 0.868 176.983 176.300 -0.308 0.000 1.250 504 D CA -0.128 53.706 54.000 -0.275 0.000 0.967 504 D CB 0.251 40.954 40.800 -0.162 0.000 1.059 504 D HN 0.030 nan 8.370 nan 0.000 0.512 505 R N 2.492 122.784 120.500 -0.347 0.000 2.323 505 R HA 0.014 4.351 4.340 -0.006 0.000 0.198 505 R C 1.216 177.385 176.300 -0.220 0.000 0.988 505 R CA 0.270 56.140 56.100 -0.382 0.000 1.041 505 R CB 0.314 30.347 30.300 -0.445 0.000 0.926 505 R HN 0.405 nan 8.270 nan 0.000 0.476 506 K N -0.077 120.229 120.400 -0.157 0.000 2.242 506 K HA 0.076 4.393 4.320 -0.006 0.000 0.200 506 K C 1.233 177.791 176.600 -0.070 0.000 1.050 506 K CA 0.566 56.799 56.287 -0.090 0.000 0.981 506 K CB 0.569 33.027 32.500 -0.070 0.000 0.795 506 K HN 0.089 nan 8.250 nan 0.000 0.477 507 K N 0.264 120.613 120.400 -0.084 0.000 2.450 507 K HA 0.059 4.376 4.320 -0.006 0.000 0.206 507 K C -0.233 176.341 176.600 -0.044 0.000 1.148 507 K CA 0.027 56.283 56.287 -0.053 0.000 1.014 507 K CB 0.918 33.390 32.500 -0.046 0.000 0.966 507 K HN -0.090 nan 8.250 nan 0.000 0.566 508 D N 1.279 121.633 120.400 -0.076 0.000 2.462 508 D HA 0.218 4.855 4.640 -0.006 0.000 0.249 508 D C 0.215 176.505 176.300 -0.017 0.000 1.117 508 D CA -0.239 53.742 54.000 -0.031 0.000 0.900 508 D CB 0.546 41.315 40.800 -0.051 0.000 1.039 508 D HN -0.024 nan 8.370 nan 0.000 0.516 509 L N 1.817 123.082 121.223 0.070 0.000 2.817 509 L HA 0.295 4.632 4.340 -0.006 0.000 0.248 509 L C 0.087 177.107 176.870 0.250 0.000 1.133 509 L CA -0.054 54.856 54.840 0.118 0.000 0.935 509 L CB 0.933 43.025 42.059 0.055 0.000 1.266 509 L HN 0.101 nan 8.230 nan 0.000 0.535 510 V N 1.232 121.262 119.914 0.194 0.000 2.347 510 V HA 0.343 4.460 4.120 -0.006 0.000 0.280 510 V C -2.133 173.921 176.094 -0.066 0.000 1.021 510 V CA -1.705 60.636 62.300 0.068 0.000 0.847 510 V CB 0.940 32.767 31.823 0.008 0.000 0.990 510 V HN -0.038 nan 8.190 nan 0.000 0.444 511 P HA 0.008 nan 4.420 nan 0.000 0.266 511 P C 0.845 177.923 177.300 -0.370 0.000 1.195 511 P CA 0.143 62.798 63.100 -0.742 0.000 0.768 511 P CB 0.935 32.228 31.700 -0.677 0.000 0.838 512 V N 3.283 122.991 119.914 -0.344 0.000 2.719 512 V HA 0.084 4.201 4.120 -0.006 0.000 0.252 512 V C 0.540 176.532 176.094 -0.169 0.000 1.065 512 V CA 1.379 63.567 62.300 -0.186 0.000 1.086 512 V CB -0.520 31.223 31.823 -0.134 0.000 0.700 512 V HN 0.548 nan 8.190 nan 0.000 0.467 513 M N 0.134 119.599 119.600 -0.224 0.000 2.365 513 M HA 0.494 4.971 4.480 -0.006 0.000 0.288 513 M C -1.832 174.376 176.300 -0.153 0.000 1.152 513 M CA -0.206 54.999 55.300 -0.158 0.000 0.948 513 M CB 2.201 34.719 32.600 -0.137 0.000 1.729 513 M HN 0.047 nan 8.290 nan 0.000 0.487 514 S N 5.253 120.890 115.700 -0.105 0.000 2.707 514 S HA 0.559 5.026 4.470 -0.006 0.000 0.312 514 S C -0.853 173.784 174.600 0.063 0.000 1.116 514 S CA -0.718 57.440 58.200 -0.071 0.000 1.078 514 S CB 1.185 64.207 63.200 -0.297 0.000 0.997 514 S HN 0.690 nan 8.310 nan 0.000 0.477 515 L N 3.030 124.302 121.223 0.083 0.000 2.283 515 L HA 0.472 4.808 4.340 -0.006 0.000 0.287 515 L C 0.713 177.703 176.870 0.200 0.000 1.073 515 L CA -0.621 54.273 54.840 0.091 0.000 0.822 515 L CB 0.670 42.690 42.059 -0.066 0.000 1.186 515 L HN 0.751 nan 8.230 nan 0.000 0.436 516 A N 4.577 127.500 122.820 0.173 0.000 2.522 516 A HA 0.205 4.521 4.320 -0.006 0.000 0.256 516 A C 1.114 178.602 177.584 -0.160 0.000 1.086 516 A CA -0.193 51.742 52.037 -0.170 0.000 0.763 516 A CB 0.222 19.153 19.000 -0.114 0.000 1.024 516 A HN 0.888 nan 8.150 nan 0.000 0.502 517 L N 3.077 124.147 121.223 -0.254 0.000 2.156 517 L HA -0.152 4.185 4.340 -0.006 0.000 0.208 517 L C 2.841 179.639 176.870 -0.120 0.000 1.095 517 L CA 1.468 56.219 54.840 -0.149 0.000 0.770 517 L CB -0.448 41.519 42.059 -0.153 0.000 0.914 517 L HN 0.957 nan 8.230 nan 0.000 0.439 518 S N -0.338 115.271 115.700 -0.152 0.000 2.402 518 S HA -0.192 4.275 4.470 -0.006 0.000 0.233 518 S C 1.373 175.937 174.600 -0.060 0.000 1.030 518 S CA 1.259 59.398 58.200 -0.102 0.000 1.003 518 S CB -0.186 62.948 63.200 -0.109 0.000 0.813 518 S HN 0.433 nan 8.310 nan 0.000 0.477 519 E N 0.079 120.248 120.200 -0.052 0.000 2.685 519 E HA 0.349 4.696 4.350 -0.006 0.000 0.208 519 E C -0.657 175.926 176.600 -0.028 0.000 0.996 519 E CA -0.208 56.175 56.400 -0.029 0.000 1.054 519 E CB 0.314 30.004 29.700 -0.016 0.000 1.075 519 E HN 0.466 nan 8.360 nan 0.000 0.460 520 C N 0.570 119.860 119.300 -0.017 0.000 2.470 520 C HA 0.784 5.241 4.460 -0.006 0.000 0.341 520 C C 0.558 175.562 174.990 0.023 0.000 1.190 520 C CA -0.539 58.485 59.018 0.010 0.000 1.904 520 C CB 1.471 29.234 27.740 0.037 0.000 2.354 520 C HN 0.384 nan 8.230 nan 0.000 0.509 521 T N -1.324 113.274 114.554 0.073 0.000 2.916 521 T HA 0.671 5.017 4.350 -0.006 0.000 0.305 521 T C -0.804 173.949 174.700 0.087 0.000 1.119 521 T CA -0.591 61.548 62.100 0.064 0.000 1.008 521 T CB 1.030 69.956 68.868 0.096 0.000 1.129 521 T HN 0.952 nan 8.240 nan 0.000 0.480 522 V N 0.966 120.869 119.914 -0.018 0.000 2.439 522 V HA 0.695 4.812 4.120 -0.006 0.000 0.282 522 V C 0.951 177.089 176.094 0.073 0.000 1.039 522 V CA 0.081 62.376 62.300 -0.008 0.000 0.913 522 V CB 0.273 31.835 31.823 -0.434 0.000 0.983 522 V HN 1.232 nan 8.190 nan 0.000 0.460 523 T N 2.113 116.813 114.554 0.243 0.000 3.480 523 T HA 0.297 4.644 4.350 -0.006 0.000 0.229 523 T C 0.499 175.400 174.700 0.336 0.000 0.944 523 T CA 0.537 62.770 62.100 0.221 0.000 1.388 523 T CB -0.172 68.769 68.868 0.123 0.000 1.180 523 T HN 0.910 nan 8.240 nan 0.000 0.414 524 E N 1.556 121.937 120.200 0.302 0.000 2.264 524 E HA 0.570 4.916 4.350 -0.006 0.000 0.260 524 E C -0.993 175.771 176.600 0.273 0.000 0.961 524 E CA -1.028 55.478 56.400 0.177 0.000 0.834 524 E CB 1.238 30.974 29.700 0.059 0.000 1.230 524 E HN 0.828 nan 8.360 nan 0.000 0.412 525 H N -2.006 117.104 119.070 0.067 0.000 3.008 525 H HA 0.446 5.000 4.556 -0.002 0.000 0.354 525 H C -1.057 174.303 175.328 0.053 0.000 1.252 525 H CA -0.999 55.074 56.048 0.042 0.000 1.117 525 H CB 0.829 30.420 29.762 -0.285 0.000 1.857 525 H HN 0.384 nan 8.280 nan 0.000 0.547 526 S N 0.582 116.488 115.700 0.343 0.000 2.566 526 S HA 0.136 4.603 4.470 -0.006 0.000 0.280 526 S C 0.207 175.037 174.600 0.383 0.000 1.343 526 S CA -0.463 57.908 58.200 0.284 0.000 1.036 526 S CB 0.128 63.492 63.200 0.273 0.000 0.866 526 S HN 0.454 nan 8.310 nan 0.000 0.526 527 R N 1.299 121.917 120.500 0.196 0.000 2.297 527 R HA 0.214 4.550 4.340 -0.006 0.000 0.308 527 R C 0.253 176.554 176.300 0.001 0.000 1.029 527 R CA -0.527 55.652 56.100 0.132 0.000 0.929 527 R CB 0.822 31.145 30.300 0.039 0.000 1.046 527 R HN 0.552 nan 8.270 nan 0.000 0.461 528 K N 2.061 122.291 120.400 -0.284 0.000 2.559 528 K HA -0.094 4.223 4.320 -0.006 0.000 0.279 528 K C -0.394 176.067 176.600 -0.230 0.000 0.967 528 K CA 0.182 56.133 56.287 -0.560 0.000 1.000 528 K CB 0.410 32.321 32.500 -0.982 0.000 0.890 528 K HN 0.405 nan 8.250 nan 0.000 0.501 529 N N 2.259 120.860 118.700 -0.164 0.000 2.399 529 N HA 0.034 4.771 4.740 -0.006 0.000 0.259 529 N C -0.860 174.594 175.510 -0.093 0.000 1.160 529 N CA -0.008 52.990 53.050 -0.087 0.000 0.946 529 N CB 0.871 39.331 38.487 -0.045 0.000 1.156 529 N HN 0.579 nan 8.380 nan 0.000 0.489 530 S N -0.391 115.263 115.700 -0.077 0.000 2.720 530 S HA 0.418 4.884 4.470 -0.006 0.000 0.287 530 S C 0.904 175.479 174.600 -0.042 0.000 1.168 530 S CA -0.682 57.478 58.200 -0.066 0.000 0.832 530 S CB 1.115 64.267 63.200 -0.080 0.000 1.166 530 S HN 0.266 nan 8.310 nan 0.000 0.493 531 T N 1.712 116.245 114.554 -0.034 0.000 2.915 531 T HA -0.022 4.325 4.350 -0.006 0.000 0.269 531 T C 1.735 176.422 174.700 -0.022 0.000 1.071 531 T CA 1.767 63.853 62.100 -0.023 0.000 1.132 531 T CB -0.593 68.264 68.868 -0.019 0.000 0.878 531 T HN 0.603 nan 8.240 nan 0.000 0.479 532 S N 0.743 116.427 115.700 -0.026 0.000 2.406 532 S HA 0.090 4.556 4.470 -0.006 0.000 0.228 532 S C 1.145 175.732 174.600 -0.020 0.000 1.020 532 S CA 0.296 58.483 58.200 -0.021 0.000 0.965 532 S CB 0.086 63.272 63.200 -0.023 0.000 0.798 532 S HN 0.339 nan 8.310 nan 0.000 0.488 533 S N 1.821 117.505 115.700 -0.026 0.000 2.397 533 S HA 0.366 4.833 4.470 -0.006 0.000 0.190 533 S C -3.149 171.437 174.600 -0.024 0.000 1.100 533 S CA -1.310 56.877 58.200 -0.021 0.000 1.150 533 S CB 0.567 63.755 63.200 -0.020 0.000 1.302 533 S HN -0.057 nan 8.310 nan 0.000 0.417 534 P HA 0.318 nan 4.420 nan 0.000 0.276 534 P C -0.530 176.765 177.300 -0.008 0.000 1.243 534 P CA -0.281 62.810 63.100 -0.015 0.000 0.768 534 P CB 0.272 31.965 31.700 -0.011 0.000 0.856 535 N N 1.431 120.128 118.700 -0.006 0.000 3.271 535 N HA 0.099 4.836 4.740 -0.006 0.000 0.303 535 N C 0.833 176.349 175.510 0.010 0.000 1.415 535 N CA -0.009 53.044 53.050 0.006 0.000 1.159 535 N CB -0.285 38.209 38.487 0.012 0.000 1.432 535 N HN 0.095 nan 8.380 nan 0.000 0.521 536 S N -0.944 114.760 115.700 0.008 0.000 2.400 536 S HA -0.268 4.199 4.470 -0.006 0.000 0.234 536 S C 2.028 176.637 174.600 0.015 0.000 1.049 536 S CA 2.113 60.318 58.200 0.009 0.000 1.039 536 S CB -0.560 62.645 63.200 0.007 0.000 0.856 536 S HN 0.792 nan 8.310 nan 0.000 0.465 537 T N -0.443 114.122 114.554 0.019 0.000 2.580 537 T HA 0.126 4.473 4.350 -0.006 0.000 0.265 537 T C 1.269 175.986 174.700 0.029 0.000 1.063 537 T CA 1.380 63.494 62.100 0.024 0.000 1.170 537 T CB -0.755 68.130 68.868 0.028 0.000 0.863 537 T HN 0.561 nan 8.240 nan 0.000 0.418 538 G N 0.361 109.182 108.800 0.034 0.000 3.008 538 G HA2 0.465 4.421 3.960 -0.006 0.000 0.148 538 G HA3 0.465 4.421 3.960 -0.006 0.000 0.148 538 G C -0.533 174.388 174.900 0.037 0.000 1.184 538 G CA -0.005 45.117 45.100 0.036 0.000 1.087 538 G HN 0.763 nan 8.290 nan 0.000 0.602 539 S N -0.021 115.703 115.700 0.040 0.000 2.632 539 S HA 0.461 4.928 4.470 -0.006 0.000 0.271 539 S C -0.234 174.412 174.600 0.076 0.000 1.260 539 S CA 0.610 58.838 58.200 0.046 0.000 1.010 539 S CB 1.584 64.798 63.200 0.024 0.000 0.965 539 S HN 0.703 nan 8.310 nan 0.000 0.534 540 D N 0.180 120.640 120.400 0.101 0.000 2.772 540 D HA 0.364 5.000 4.640 -0.006 0.000 0.272 540 D C 0.179 176.625 176.300 0.243 0.000 1.314 540 D CA -0.405 53.689 54.000 0.157 0.000 0.835 540 D CB 0.011 40.882 40.800 0.118 0.000 1.080 540 D HN 0.539 nan 8.370 nan 0.000 0.482 541 A N 0.447 123.373 122.820 0.177 0.000 2.643 541 A HA 0.248 4.565 4.320 -0.006 0.000 0.295 541 A C 0.285 177.978 177.584 0.183 0.000 1.065 541 A CA -0.569 51.570 52.037 0.170 0.000 0.986 541 A CB 0.245 19.320 19.000 0.125 0.000 1.212 541 A HN 0.026 nan 8.150 nan 0.000 0.516 542 K N 0.028 120.553 120.400 0.207 0.000 2.156 542 K HA 0.752 5.069 4.320 -0.006 0.000 0.250 542 K C -0.906 175.914 176.600 0.366 0.000 0.955 542 K CA -0.578 55.837 56.287 0.212 0.000 0.855 542 K CB 1.849 34.439 32.500 0.150 0.000 1.101 542 K HN 0.415 nan 8.250 nan 0.000 0.434 543 F N -2.356 117.731 119.950 0.227 0.000 2.662 543 F HA 0.622 5.145 4.527 -0.006 0.000 0.312 543 F C -1.340 174.650 175.800 0.317 0.000 1.113 543 F CA -1.328 56.853 58.000 0.303 0.000 0.951 543 F CB 0.891 40.140 39.000 0.414 0.000 1.344 543 F HN 0.083 nan 8.300 nan 0.000 0.462 544 V N 2.776 122.965 119.914 0.458 0.000 2.448 544 V HA 0.501 4.618 4.120 -0.006 0.000 0.295 544 V C -1.060 175.294 176.094 0.434 0.000 1.025 544 V CA -0.610 61.875 62.300 0.309 0.000 0.859 544 V CB 1.463 33.419 31.823 0.222 0.000 0.988 544 V HN 0.750 nan 8.190 nan 0.000 0.431 545 L N 4.952 126.426 121.223 0.419 0.000 2.280 545 L HA 0.574 4.911 4.340 -0.006 0.000 0.287 545 L C -0.481 176.613 176.870 0.374 0.000 1.023 545 L CA -0.193 54.903 54.840 0.426 0.000 0.819 545 L CB 1.051 43.410 42.059 0.501 0.000 1.212 545 L HN 0.790 nan 8.230 nan 0.000 0.420 546 H N 4.232 123.397 119.070 0.158 0.000 2.467 546 H HA 0.769 5.321 4.556 -0.006 0.000 0.326 546 H C -0.690 174.646 175.328 0.014 0.000 1.094 546 H CA -0.153 55.906 56.048 0.019 0.000 1.253 546 H CB 1.431 31.167 29.762 -0.044 0.000 1.439 546 H HN 0.810 nan 8.280 nan 0.000 0.479 547 A N 5.397 127.829 122.820 -0.646 0.000 2.306 547 A HA 0.427 4.744 4.320 -0.006 0.000 0.314 547 A C -0.258 176.777 177.584 -0.914 0.000 1.164 547 A CA -0.831 50.914 52.037 -0.488 0.000 0.822 547 A CB 0.555 19.500 19.000 -0.092 0.000 1.130 547 A HN 0.825 nan 8.150 nan 0.000 0.496 558 N N 1.175 119.695 118.700 -0.299 0.000 2.623 558 N HA 0.079 4.816 4.740 -0.006 0.000 0.256 558 N C -1.142 174.254 175.510 -0.191 0.000 1.045 558 N CA -0.238 52.744 53.050 -0.114 0.000 0.863 558 N CB 1.100 39.596 38.487 0.016 0.000 1.182 558 N HN 0.210 nan 8.380 nan 0.000 0.523 559 W N 1.824 123.101 121.300 -0.038 0.000 2.287 559 W HA 0.279 4.938 4.660 -0.002 0.000 0.313 559 W C 0.104 176.468 176.519 -0.258 0.000 1.267 559 W CA -0.406 56.819 57.345 -0.200 0.000 1.201 559 W CB 1.192 30.522 29.460 -0.217 0.000 1.196 559 W HN -0.009 nan 8.180 nan 0.000 0.536 560 V N 5.723 125.531 119.914 -0.176 0.000 2.350 560 V HA 0.277 4.393 4.120 -0.006 0.000 0.276 560 V C -0.295 175.551 176.094 -0.413 0.000 1.028 560 V CA -0.489 61.693 62.300 -0.196 0.000 0.860 560 V CB 0.249 32.012 31.823 -0.100 0.000 0.990 560 V HN 0.206 nan 8.190 nan 0.000 0.453 561 F N 3.604 123.293 119.950 -0.435 0.000 2.458 561 F HA 0.634 5.160 4.527 -0.002 0.000 0.330 561 F C 0.240 175.835 175.800 -0.341 0.000 1.082 561 F CA -0.680 57.000 58.000 -0.534 0.000 0.995 561 F CB 1.840 40.153 39.000 -1.145 0.000 1.170 561 F HN 0.277 nan 8.300 nan 0.000 0.478 562 K N 2.040 122.429 120.400 -0.018 0.000 2.507 562 K HA 0.796 5.113 4.320 -0.006 0.000 0.252 562 K C -1.069 175.526 176.600 -0.007 0.000 0.943 562 K CA -0.485 55.778 56.287 -0.040 0.000 0.808 562 K CB 1.440 33.790 32.500 -0.250 0.000 1.142 562 K HN 0.776 nan 8.250 nan 0.000 0.426 563 A N 2.645 125.514 122.820 0.081 0.000 2.274 563 A HA 0.274 4.590 4.320 -0.006 0.000 0.297 563 A C 0.296 177.936 177.584 0.094 0.000 1.191 563 A CA -0.326 51.782 52.037 0.118 0.000 0.889 563 A CB 0.270 19.404 19.000 0.223 0.000 1.294 563 A HN 0.886 nan 8.150 nan 0.000 0.506 564 D N -0.536 119.939 120.400 0.124 0.000 2.183 564 D HA 0.042 4.679 4.640 -0.006 0.000 0.203 564 D C 0.715 177.066 176.300 0.086 0.000 0.969 564 D CA 1.855 55.910 54.000 0.092 0.000 0.842 564 D CB 0.017 40.881 40.800 0.107 0.000 0.957 564 D HN 0.569 nan 8.370 nan 0.000 0.484 565 S N -1.896 113.869 115.700 0.108 0.000 2.596 565 S HA 0.184 4.651 4.470 -0.006 0.000 0.270 565 S C 0.405 175.087 174.600 0.137 0.000 1.155 565 S CA -0.878 57.392 58.200 0.116 0.000 0.827 565 S CB 1.074 64.336 63.200 0.103 0.000 1.130 565 S HN 0.018 nan 8.310 nan 0.000 0.467 566 Y N 1.533 121.857 120.300 0.040 0.000 2.151 566 Y HA -0.159 4.389 4.550 -0.003 0.000 0.284 566 Y C 1.976 177.878 175.900 0.005 0.000 1.166 566 Y CA 2.674 60.786 58.100 0.021 0.000 1.163 566 Y CB -0.386 38.077 38.460 0.004 0.000 0.974 566 Y HN 0.842 nan 8.280 nan 0.000 0.511 567 E N -0.427 119.814 120.200 0.068 0.000 2.051 567 E HA -0.184 4.163 4.350 -0.006 0.000 0.192 567 E C 2.574 179.137 176.600 -0.063 0.000 0.991 567 E CA 1.457 57.847 56.400 -0.016 0.000 0.799 567 E CB -0.714 29.020 29.700 0.057 0.000 0.748 567 E HN 0.368 nan 8.360 nan 0.000 0.449 568 S N 0.036 115.746 115.700 0.017 0.000 2.356 568 S HA -0.189 4.277 4.470 -0.006 0.000 0.223 568 S C 1.933 176.608 174.600 0.124 0.000 1.032 568 S CA 1.484 59.726 58.200 0.070 0.000 1.005 568 S CB -0.253 63.040 63.200 0.154 0.000 0.867 568 S HN 0.256 nan 8.310 nan 0.000 0.449 569 M N 0.636 120.297 119.600 0.102 0.000 2.108 569 M HA -0.121 4.356 4.480 -0.006 0.000 0.257 569 M C 1.848 178.084 176.300 -0.108 0.000 1.071 569 M CA 1.864 57.224 55.300 0.100 0.000 1.093 569 M CB -0.861 31.777 32.600 0.065 0.000 1.345 569 M HN 0.359 nan 8.290 nan 0.000 0.403 570 M N -0.651 118.756 119.600 -0.321 0.000 2.229 570 M HA -0.112 4.365 4.480 -0.006 0.000 0.264 570 M C 2.435 178.622 176.300 -0.189 0.000 1.063 570 M CA 1.575 56.639 55.300 -0.394 0.000 1.114 570 M CB -1.662 30.602 32.600 -0.560 0.000 1.387 570 M HN 0.433 nan 8.290 nan 0.000 0.420 571 S N -0.604 114.998 115.700 -0.164 0.000 2.368 571 S HA -0.175 4.292 4.470 -0.006 0.000 0.225 571 S C 1.773 176.234 174.600 -0.230 0.000 1.030 571 S CA 1.181 59.265 58.200 -0.194 0.000 0.999 571 S CB -0.259 62.797 63.200 -0.239 0.000 0.844 571 S HN 0.556 nan 8.310 nan 0.000 0.459 572 W N 0.501 121.666 121.300 -0.226 0.000 2.379 572 W HA 0.010 4.682 4.660 0.019 0.000 0.307 572 W C 2.121 178.365 176.519 -0.460 0.000 1.200 572 W CA 0.826 57.975 57.345 -0.326 0.000 1.297 572 W CB -0.766 28.475 29.460 -0.365 0.000 1.140 572 W HN 0.372 nan 8.180 nan 0.000 0.507 573 F N 1.617 121.290 119.950 -0.462 0.000 2.069 573 F HA -0.304 4.218 4.527 -0.009 0.000 0.298 573 F C 2.121 177.773 175.800 -0.248 0.000 1.113 573 F CA 2.265 59.969 58.000 -0.493 0.000 1.214 573 F CB -0.567 38.172 39.000 -0.435 0.000 0.978 573 F HN -0.238 nan 8.300 nan 0.000 0.474 574 D N 0.012 120.430 120.400 0.030 0.000 2.117 574 D HA -0.192 4.445 4.640 -0.006 0.000 0.197 574 D C 1.978 178.207 176.300 -0.118 0.000 0.987 574 D CA 1.204 55.193 54.000 -0.018 0.000 0.829 574 D CB -0.614 40.185 40.800 -0.002 0.000 0.961 574 D HN 0.374 nan 8.370 nan 0.000 0.460 575 N N 0.428 119.041 118.700 -0.145 0.000 2.223 575 N HA -0.074 4.663 4.740 -0.006 0.000 0.185 575 N C 2.082 177.510 175.510 -0.136 0.000 1.016 575 N CA 0.389 53.350 53.050 -0.148 0.000 0.863 575 N CB -0.025 38.341 38.487 -0.203 0.000 0.983 575 N HN 0.249 nan 8.380 nan 0.000 0.429 576 L N 1.217 122.339 121.223 -0.168 0.000 2.109 576 L HA -0.089 4.248 4.340 -0.006 0.000 0.207 576 L C 2.554 179.297 176.870 -0.212 0.000 1.086 576 L CA 0.883 55.619 54.840 -0.173 0.000 0.760 576 L CB -0.302 41.631 42.059 -0.210 0.000 0.910 576 L HN 0.104 nan 8.230 nan 0.000 0.437 577 K N 1.336 121.555 120.400 -0.302 0.000 2.044 577 K HA -0.225 4.092 4.320 -0.006 0.000 0.210 577 K C 2.026 178.542 176.600 -0.141 0.000 1.049 577 K CA 2.067 58.193 56.287 -0.268 0.000 0.927 577 K CB -0.249 32.086 32.500 -0.275 0.000 0.713 577 K HN 0.467 nan 8.250 nan 0.000 0.443 578 I N -1.532 118.971 120.570 -0.112 0.000 3.291 578 I HA -0.049 4.118 4.170 -0.006 0.000 0.279 578 I C 1.205 177.280 176.117 -0.069 0.000 1.294 578 I CA 0.749 62.004 61.300 -0.075 0.000 1.428 578 I CB 0.049 38.012 38.000 -0.061 0.000 1.070 578 I HN 0.046 nan 8.210 nan 0.000 0.478 579 L N 1.112 122.286 121.223 -0.081 0.000 2.640 579 L HA 0.178 4.515 4.340 -0.006 0.000 0.230 579 L C 1.191 178.016 176.870 -0.074 0.000 1.123 579 L CA 0.601 55.397 54.840 -0.072 0.000 0.900 579 L CB 0.138 42.155 42.059 -0.070 0.000 1.146 579 L HN 0.465 nan 8.230 nan 0.000 0.484 580 T N -5.494 109.014 114.554 -0.076 0.000 3.393 580 T HA 0.046 4.393 4.350 -0.006 0.000 0.298 580 T C 1.336 176.006 174.700 -0.050 0.000 1.004 580 T CA 0.291 62.352 62.100 -0.065 0.000 0.956 580 T CB 0.207 69.034 68.868 -0.068 0.000 1.182 580 T HN 0.136 nan 8.240 nan 0.000 0.497 581 S N 1.559 117.232 115.700 -0.046 0.000 2.481 581 S HA 0.167 4.634 4.470 -0.006 0.000 0.231 581 S C 1.217 175.803 174.600 -0.022 0.000 0.996 581 S CA 0.669 58.850 58.200 -0.031 0.000 0.942 581 S CB -1.099 62.084 63.200 -0.028 0.000 0.768 581 S HN 1.698 nan 8.310 nan 0.000 0.520 582 T N 0.000 114.538 114.554 -0.027 0.000 3.816 582 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 582 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 582 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 582 T HN 0.000 nan 8.240 nan 0.000 0.658