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_B DATA FIRST_RESID 466 DATA SEQUENCE PFTEIKSGFL ERRSKFLKSY SKGYYVLTPN FLHEFKTADR KKDLVPVMSL DATA SEQUENCE ALSECTVTEH SRKNSTXXXX XXGSDAKFVL 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 0.000 177.219 177.300 -0.135 0.000 1.155 466 P CA 0.000 62.992 63.100 -0.179 0.000 0.800 466 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 467 F N 0.086 120.037 119.950 0.003 0.000 2.399 467 F HA 0.689 5.217 4.527 0.002 0.000 0.342 467 F C 0.100 175.912 175.800 0.020 0.000 1.106 467 F CA -0.606 57.402 58.000 0.013 0.000 1.196 467 F CB 0.503 39.508 39.000 0.008 0.000 1.163 467 F HN -0.321 nan 8.300 nan 0.000 0.547 468 T N 3.075 117.746 114.554 0.195 0.000 2.910 468 T HA 0.291 4.643 4.350 0.002 0.000 0.323 468 T C -0.502 174.331 174.700 0.222 0.000 1.091 468 T CA -0.650 61.534 62.100 0.141 0.000 0.960 468 T CB -0.201 68.714 68.868 0.078 0.000 1.024 468 T HN 0.806 nan 8.240 nan 0.000 0.509 469 E N 3.276 123.638 120.200 0.271 0.000 2.222 469 E HA 0.500 4.852 4.350 0.002 0.000 0.267 469 E C 0.094 176.752 176.600 0.096 0.000 0.884 469 E CA -0.908 55.609 56.400 0.195 0.000 0.764 469 E CB 1.335 31.153 29.700 0.197 0.000 1.169 469 E HN 0.353 nan 8.360 nan 0.000 0.413 470 I N 1.435 122.025 120.570 0.034 0.000 2.400 470 I HA 0.075 4.246 4.170 0.002 0.000 0.248 470 I C 0.981 177.023 176.117 -0.125 0.000 1.109 470 I CA 0.675 61.950 61.300 -0.041 0.000 1.425 470 I CB 0.200 38.164 38.000 -0.060 0.000 1.094 470 I HN 0.537 nan 8.210 nan 0.000 0.425 471 K N 0.216 120.513 120.400 -0.172 0.000 2.568 471 K HA 0.405 4.726 4.320 0.002 0.000 0.273 471 K C -1.445 174.980 176.600 -0.291 0.000 0.951 471 K CA -0.503 55.567 56.287 -0.362 0.000 0.854 471 K CB 2.010 34.052 32.500 -0.762 0.000 1.424 471 K HN 0.060 nan 8.250 nan 0.000 0.427 472 S N 0.475 116.010 115.700 -0.273 0.000 2.564 472 S HA 0.960 5.431 4.470 0.002 0.000 0.274 472 S C -0.483 174.035 174.600 -0.137 0.000 1.124 472 S CA -0.323 57.780 58.200 -0.161 0.000 0.869 472 S CB 2.012 65.154 63.200 -0.096 0.000 1.105 472 S HN 1.033 nan 8.310 nan 0.000 0.472 473 G N 0.436 109.070 108.800 -0.278 0.000 2.328 473 G HA2 0.415 4.376 3.960 0.002 0.000 0.299 473 G HA3 0.415 4.376 3.960 0.002 0.000 0.299 473 G C -1.748 173.138 174.900 -0.022 0.000 1.435 473 G CA -1.052 44.053 45.100 0.008 0.000 0.865 473 G HN 0.582 nan 8.290 nan 0.000 0.601 474 F N -0.009 120.097 119.950 0.260 0.000 2.412 474 F HA 0.730 5.259 4.527 0.004 0.000 0.348 474 F C 0.890 176.782 175.800 0.152 0.000 1.102 474 F CA -0.024 58.133 58.000 0.262 0.000 1.196 474 F CB 1.238 40.396 39.000 0.263 0.000 1.144 474 F HN 0.240 nan 8.300 nan 0.000 0.541 475 L N 2.438 123.848 121.223 0.313 0.000 2.393 475 L HA 0.457 4.799 4.340 0.002 0.000 0.260 475 L C -0.903 176.088 176.870 0.203 0.000 1.002 475 L CA -0.932 53.936 54.840 0.047 0.000 0.818 475 L CB 2.561 44.336 42.059 -0.473 0.000 1.369 475 L HN 0.500 nan 8.230 nan 0.000 0.412 476 E N 1.807 122.069 120.200 0.103 0.000 2.151 476 E HA 0.415 4.767 4.350 0.002 0.000 0.275 476 E C -0.980 175.725 176.600 0.176 0.000 0.936 476 E CA -0.712 55.779 56.400 0.152 0.000 0.777 476 E CB 2.491 32.182 29.700 -0.016 0.000 1.108 476 E HN 0.281 nan 8.360 nan 0.000 0.401 477 R N 2.976 123.551 120.500 0.124 0.000 2.338 477 R HA 0.272 4.614 4.340 0.002 0.000 0.317 477 R C -0.408 175.794 176.300 -0.162 0.000 0.968 477 R CA -0.667 55.281 56.100 -0.253 0.000 0.849 477 R CB 1.034 31.120 30.300 -0.357 0.000 1.128 477 R HN 0.423 nan 8.270 nan 0.000 0.448 478 R N 1.981 122.243 120.500 -0.397 0.000 2.438 478 R HA 0.057 4.398 4.340 0.002 0.000 0.287 478 R C -0.606 175.460 176.300 -0.390 0.000 1.077 478 R CA 0.090 55.768 56.100 -0.703 0.000 1.034 478 R CB 1.089 30.899 30.300 -0.815 0.000 0.993 478 R HN 0.515 nan 8.270 nan 0.000 0.459 479 S N 3.285 118.786 115.700 -0.333 0.000 2.439 479 S HA 0.062 4.534 4.470 0.002 0.000 0.282 479 S C 1.087 175.532 174.600 -0.258 0.000 1.170 479 S CA -0.547 57.526 58.200 -0.212 0.000 1.054 479 S CB 1.039 64.176 63.200 -0.105 0.000 0.956 479 S HN 0.747 nan 8.310 nan 0.000 0.490 480 K N 3.980 124.177 120.400 -0.338 0.000 2.009 480 K HA -0.134 4.187 4.320 0.002 0.000 0.210 480 K C 1.132 177.582 176.600 -0.250 0.000 1.049 480 K CA 1.785 57.845 56.287 -0.380 0.000 0.929 480 K CB -0.329 31.821 32.500 -0.583 0.000 0.714 480 K HN 0.716 nan 8.250 nan 0.000 0.440 481 F N 1.354 121.229 119.950 -0.124 0.000 2.102 481 F HA -0.135 4.394 4.527 0.002 0.000 0.298 481 F C 2.222 177.972 175.800 -0.084 0.000 1.105 481 F CA 1.052 58.995 58.000 -0.095 0.000 1.239 481 F CB -0.592 38.358 39.000 -0.084 0.000 0.991 481 F HN -0.007 nan 8.300 nan 0.000 0.474 482 L N -0.680 120.602 121.223 0.099 0.000 2.554 482 L HA 0.005 4.347 4.340 0.002 0.000 0.226 482 L C 0.801 177.659 176.870 -0.020 0.000 1.137 482 L CA 0.350 55.209 54.840 0.032 0.000 0.863 482 L CB -0.582 41.489 42.059 0.020 0.000 0.985 482 L HN 0.145 nan 8.230 nan 0.000 0.451 483 K N 0.856 121.214 120.400 -0.069 0.000 3.129 483 K HA -0.157 4.164 4.320 0.002 0.000 0.273 483 K C -0.048 176.483 176.600 -0.116 0.000 1.123 483 K CA 0.610 56.836 56.287 -0.100 0.000 0.800 483 K CB -1.517 30.958 32.500 -0.042 0.000 1.238 483 K HN 0.582 nan 8.250 nan 0.000 0.492 484 S N -1.385 114.214 115.700 -0.169 0.000 2.685 484 S HA 0.716 5.187 4.470 0.002 0.000 0.282 484 S C -0.889 173.560 174.600 -0.252 0.000 1.159 484 S CA -1.096 57.035 58.200 -0.115 0.000 0.833 484 S CB 1.389 64.583 63.200 -0.010 0.000 1.151 484 S HN 0.180 nan 8.310 nan 0.000 0.485 485 Y N 0.414 120.706 120.300 -0.013 0.000 2.487 485 Y HA 0.734 5.286 4.550 0.002 0.000 0.337 485 Y C 0.492 176.397 175.900 0.008 0.000 1.076 485 Y CA -0.450 57.639 58.100 -0.018 0.000 1.115 485 Y CB 2.210 40.660 38.460 -0.016 0.000 1.235 485 Y HN 0.807 nan 8.280 nan 0.000 0.468 486 S N 2.623 118.433 115.700 0.185 0.000 2.561 486 S HA 0.433 4.904 4.470 0.002 0.000 0.303 486 S C -1.168 173.551 174.600 0.197 0.000 1.110 486 S CA -0.894 57.397 58.200 0.150 0.000 1.034 486 S CB 0.643 63.903 63.200 0.100 0.000 1.010 486 S HN 0.649 nan 8.310 nan 0.000 0.482 487 K N 3.020 123.537 120.400 0.196 0.000 2.143 487 K HA 0.704 5.026 4.320 0.002 0.000 0.272 487 K C 0.125 176.910 176.600 0.308 0.000 1.001 487 K CA -0.324 56.119 56.287 0.259 0.000 0.915 487 K CB 1.004 33.630 32.500 0.211 0.000 1.047 487 K HN 0.775 nan 8.250 nan 0.000 0.458 488 G N 1.573 110.627 108.800 0.423 0.000 2.682 488 G HA2 0.223 4.184 3.960 0.002 0.000 0.290 488 G HA3 0.223 4.184 3.960 0.002 0.000 0.290 488 G C -2.278 172.814 174.900 0.320 0.000 1.425 488 G CA -0.645 44.635 45.100 0.299 0.000 0.807 488 G HN 0.532 nan 8.290 nan 0.000 0.482 489 Y N 0.744 120.989 120.300 -0.092 0.000 2.341 489 Y HA 0.665 5.216 4.550 0.002 0.000 0.340 489 Y C -0.941 174.898 175.900 -0.102 0.000 0.997 489 Y CA -0.673 57.236 58.100 -0.318 0.000 1.149 489 Y CB 0.661 38.793 38.460 -0.547 0.000 1.171 489 Y HN 0.411 nan 8.280 nan 0.000 0.494 490 Y N 3.916 123.998 120.300 -0.362 0.000 2.420 490 Y HA 0.646 5.197 4.550 0.002 0.000 0.334 490 Y C -0.717 175.154 175.900 -0.048 0.000 1.094 490 Y CA -0.968 57.071 58.100 -0.101 0.000 1.126 490 Y CB 1.840 40.188 38.460 -0.187 0.000 1.217 490 Y HN 0.251 nan 8.280 nan 0.000 0.462 491 V N 4.321 124.436 119.914 0.335 0.000 2.483 491 V HA 0.301 4.423 4.120 0.002 0.000 0.297 491 V C -1.123 175.176 176.094 0.341 0.000 1.027 491 V CA -0.765 61.723 62.300 0.314 0.000 0.855 491 V CB 1.755 33.807 31.823 0.381 0.000 0.995 491 V HN 0.491 nan 8.190 nan 0.000 0.424 492 L N 6.049 127.427 121.223 0.257 0.000 2.282 492 L HA 0.833 5.174 4.340 0.002 0.000 0.288 492 L C 0.436 177.385 176.870 0.131 0.000 1.033 492 L CA 0.674 55.626 54.840 0.187 0.000 0.807 492 L CB 1.637 43.792 42.059 0.159 0.000 1.209 492 L HN 0.919 nan 8.230 nan 0.000 0.423 493 T N 1.499 116.133 114.554 0.133 0.000 2.905 493 T HA 0.595 4.946 4.350 0.002 0.000 0.283 493 T C -2.185 172.543 174.700 0.046 0.000 1.031 493 T CA -1.815 60.364 62.100 0.132 0.000 1.002 493 T CB 1.361 70.379 68.868 0.250 0.000 1.200 493 T HN 0.379 nan 8.240 nan 0.000 0.560 494 P HA 0.087 nan 4.420 nan 0.000 0.225 494 P C 0.407 177.655 177.300 -0.086 0.000 1.148 494 P CA 0.905 63.989 63.100 -0.026 0.000 0.779 494 P CB -0.085 31.607 31.700 -0.014 0.000 0.780 495 N N -2.989 115.645 118.700 -0.110 0.000 2.445 495 N HA 0.175 4.916 4.740 0.002 0.000 0.204 495 N C -0.171 174.956 175.510 -0.638 0.000 1.098 495 N CA 0.181 53.011 53.050 -0.368 0.000 0.859 495 N CB 0.350 38.603 38.487 -0.390 0.000 1.249 495 N HN -0.015 nan 8.380 nan 0.000 0.462 496 F N 0.116 119.979 119.950 -0.146 0.000 2.613 496 F HA 0.461 4.989 4.527 0.002 0.000 0.314 496 F C -1.046 174.556 175.800 -0.329 0.000 1.075 496 F CA -1.079 56.721 58.000 -0.333 0.000 0.945 496 F CB 1.461 40.007 39.000 -0.756 0.000 1.310 496 F HN -0.260 nan 8.300 nan 0.000 0.467 497 L N 3.824 125.005 121.223 -0.069 0.000 2.264 497 L HA 0.436 4.778 4.340 0.002 0.000 0.287 497 L C -0.766 176.039 176.870 -0.108 0.000 1.039 497 L CA -0.167 54.648 54.840 -0.042 0.000 0.829 497 L CB -0.264 41.769 42.059 -0.042 0.000 1.211 497 L HN 0.433 nan 8.230 nan 0.000 0.427 498 H N 3.625 122.739 119.070 0.075 0.000 2.487 498 H HA 0.328 4.885 4.556 0.001 0.000 0.333 498 H C -0.742 174.381 175.328 -0.342 0.000 1.114 498 H CA -0.389 55.544 56.048 -0.191 0.000 1.310 498 H CB 1.660 31.259 29.762 -0.271 0.000 1.462 498 H HN 0.595 nan 8.280 nan 0.000 0.516 499 E N 3.080 122.985 120.200 -0.492 0.000 2.166 499 E HA 0.346 4.697 4.350 0.002 0.000 0.275 499 E C -1.261 174.904 176.600 -0.726 0.000 0.941 499 E CA -0.518 55.407 56.400 -0.792 0.000 0.784 499 E CB 0.820 30.089 29.700 -0.718 0.000 1.115 499 E HN 0.283 nan 8.360 nan 0.000 0.399 500 F N 2.451 122.244 119.950 -0.261 0.000 2.579 500 F HA 0.358 4.886 4.527 0.001 0.000 0.324 500 F C 1.400 177.151 175.800 -0.082 0.000 1.058 500 F CA -0.936 56.995 58.000 -0.115 0.000 0.944 500 F CB 1.467 40.445 39.000 -0.037 0.000 1.245 500 F HN 0.372 nan 8.300 nan 0.000 0.477 501 K N 0.007 120.495 120.400 0.146 0.000 2.057 501 K HA -0.011 4.310 4.320 0.002 0.000 0.206 501 K C 0.677 177.367 176.600 0.150 0.000 1.050 501 K CA 1.384 57.738 56.287 0.111 0.000 0.935 501 K CB -0.217 32.330 32.500 0.079 0.000 0.715 501 K HN 0.854 nan 8.250 nan 0.000 0.439 502 T N -4.687 109.934 114.554 0.112 0.000 2.804 502 T HA 0.592 4.944 4.350 0.002 0.000 0.290 502 T C 0.336 174.910 174.700 -0.209 0.000 1.099 502 T CA -0.474 61.654 62.100 0.048 0.000 1.011 502 T CB 1.925 70.804 68.868 0.018 0.000 1.291 502 T HN -0.047 nan 8.240 nan 0.000 0.523 503 A N -0.245 122.333 122.820 -0.404 0.000 2.307 503 A HA 0.291 4.612 4.320 0.002 0.000 0.218 503 A C 0.759 177.976 177.584 -0.613 0.000 1.228 503 A CA -0.049 51.364 52.037 -1.040 0.000 0.857 503 A CB -0.664 17.689 19.000 -1.078 0.000 0.897 503 A HN 0.769 nan 8.150 nan 0.000 0.495 504 D N 0.919 121.110 120.400 -0.348 0.000 2.455 504 D HA 0.089 4.730 4.640 0.002 0.000 0.234 504 D C 1.060 177.188 176.300 -0.286 0.000 1.224 504 D CA -0.200 53.652 54.000 -0.247 0.000 0.999 504 D CB 0.308 41.022 40.800 -0.143 0.000 1.072 504 D HN 0.128 nan 8.370 nan 0.000 0.514 505 R N 2.560 122.861 120.500 -0.331 0.000 2.189 505 R HA -0.042 4.300 4.340 0.002 0.000 0.223 505 R C 1.486 177.646 176.300 -0.234 0.000 1.092 505 R CA 0.454 56.341 56.100 -0.355 0.000 0.989 505 R CB 0.000 30.071 30.300 -0.382 0.000 0.876 505 R HN 0.353 nan 8.270 nan 0.000 0.457 506 K N 0.850 121.150 120.400 -0.166 0.000 2.116 506 K HA -0.023 4.298 4.320 0.002 0.000 0.203 506 K C 1.393 177.939 176.600 -0.090 0.000 1.052 506 K CA 1.090 57.314 56.287 -0.105 0.000 0.952 506 K CB 0.198 32.653 32.500 -0.075 0.000 0.729 506 K HN 0.157 nan 8.250 nan 0.000 0.446 507 K N -0.093 120.249 120.400 -0.097 0.000 2.450 507 K HA 0.037 4.358 4.320 0.002 0.000 0.206 507 K C -0.211 176.352 176.600 -0.063 0.000 1.148 507 K CA -0.001 56.246 56.287 -0.067 0.000 1.014 507 K CB 0.831 33.300 32.500 -0.052 0.000 0.966 507 K HN -0.095 nan 8.250 nan 0.000 0.566 508 D N 1.148 121.490 120.400 -0.096 0.000 2.458 508 D HA 0.192 4.833 4.640 0.002 0.000 0.258 508 D C -0.088 176.167 176.300 -0.075 0.000 1.134 508 D CA -0.197 53.769 54.000 -0.057 0.000 0.915 508 D CB 0.476 41.241 40.800 -0.059 0.000 1.028 508 D HN 0.006 nan 8.370 nan 0.000 0.508 509 L N 2.039 123.261 121.223 -0.003 0.000 2.906 509 L HA 0.298 4.639 4.340 0.002 0.000 0.255 509 L C -0.227 176.746 176.870 0.172 0.000 1.166 509 L CA -0.113 54.736 54.840 0.014 0.000 0.977 509 L CB 1.140 43.175 42.059 -0.040 0.000 1.313 509 L HN 0.107 nan 8.230 nan 0.000 0.549 510 V N 2.324 122.344 119.914 0.177 0.000 2.328 510 V HA 0.308 4.429 4.120 0.002 0.000 0.278 510 V C -1.969 174.127 176.094 0.002 0.000 1.021 510 V CA -1.605 60.745 62.300 0.083 0.000 0.838 510 V CB 1.235 33.066 31.823 0.012 0.000 0.999 510 V HN 0.024 nan 8.190 nan 0.000 0.447 511 P HA 0.008 nan 4.420 nan 0.000 0.265 511 P C 0.930 178.026 177.300 -0.340 0.000 1.193 511 P CA 0.235 62.921 63.100 -0.690 0.000 0.765 511 P CB 1.232 32.525 31.700 -0.679 0.000 0.823 512 V N 0.519 120.247 119.914 -0.311 0.000 3.306 512 V HA 0.152 4.273 4.120 0.002 0.000 0.264 512 V C 0.807 176.802 176.094 -0.165 0.000 1.149 512 V CA 0.930 63.126 62.300 -0.174 0.000 1.143 512 V CB -0.737 31.015 31.823 -0.118 0.000 0.767 512 V HN 0.580 nan 8.190 nan 0.000 0.476 513 M N 0.235 119.698 119.600 -0.227 0.000 2.373 513 M HA 0.510 4.991 4.480 0.002 0.000 0.290 513 M C -1.909 174.281 176.300 -0.182 0.000 1.143 513 M CA -0.041 55.159 55.300 -0.166 0.000 0.949 513 M CB 2.197 34.721 32.600 -0.127 0.000 1.756 513 M HN 0.060 nan 8.290 nan 0.000 0.494 514 S N 4.919 120.529 115.700 -0.150 0.000 2.596 514 S HA 0.598 5.069 4.470 0.002 0.000 0.318 514 S C -0.971 173.596 174.600 -0.055 0.000 1.097 514 S CA -0.650 57.443 58.200 -0.178 0.000 1.080 514 S CB 1.406 64.371 63.200 -0.391 0.000 0.991 514 S HN 0.676 nan 8.310 nan 0.000 0.471 515 L N 3.250 124.472 121.223 -0.002 0.000 2.262 515 L HA 0.514 4.855 4.340 0.002 0.000 0.288 515 L C 0.474 177.448 176.870 0.175 0.000 1.035 515 L CA -0.678 54.183 54.840 0.034 0.000 0.820 515 L CB 1.023 43.014 42.059 -0.113 0.000 1.204 515 L HN 0.742 nan 8.230 nan 0.000 0.424 516 A N 4.812 127.744 122.820 0.187 0.000 2.491 516 A HA 0.204 4.526 4.320 0.002 0.000 0.261 516 A C 1.072 178.597 177.584 -0.097 0.000 1.101 516 A CA -0.193 51.827 52.037 -0.028 0.000 0.772 516 A CB 0.245 19.246 19.000 0.001 0.000 1.043 516 A HN 0.901 nan 8.150 nan 0.000 0.501 517 L N 2.957 124.064 121.223 -0.194 0.000 2.201 517 L HA -0.166 4.175 4.340 0.002 0.000 0.212 517 L C 2.773 179.589 176.870 -0.089 0.000 1.105 517 L CA 1.515 56.283 54.840 -0.120 0.000 0.775 517 L CB -0.409 41.566 42.059 -0.140 0.000 0.913 517 L HN 0.947 nan 8.230 nan 0.000 0.440 518 S N 0.425 116.054 115.700 -0.118 0.000 2.419 518 S HA -0.227 4.244 4.470 0.002 0.000 0.235 518 S C 1.362 175.943 174.600 -0.032 0.000 1.019 518 S CA 1.393 59.547 58.200 -0.077 0.000 0.982 518 S CB -0.450 62.696 63.200 -0.090 0.000 0.789 518 S HN 0.733 nan 8.310 nan 0.000 0.490 519 E N -0.546 119.645 120.200 -0.015 0.000 2.499 519 E HA 0.345 4.697 4.350 0.002 0.000 0.199 519 E C -0.406 176.226 176.600 0.053 0.000 1.016 519 E CA -0.532 55.879 56.400 0.017 0.000 0.933 519 E CB -0.101 29.612 29.700 0.021 0.000 1.050 519 E HN 0.389 nan 8.360 nan 0.000 0.462 520 C N 0.836 120.168 119.300 0.054 0.000 2.595 520 C HA 0.795 5.256 4.460 0.002 0.000 0.338 520 C C 0.141 175.193 174.990 0.104 0.000 1.219 520 C CA -0.443 58.639 59.018 0.107 0.000 1.811 520 C CB 1.539 29.334 27.740 0.092 0.000 2.313 520 C HN 0.502 nan 8.230 nan 0.000 0.499 521 T N -1.451 113.202 114.554 0.166 0.000 2.894 521 T HA 0.695 5.046 4.350 0.002 0.000 0.309 521 T C -0.927 173.872 174.700 0.166 0.000 1.208 521 T CA -0.580 61.595 62.100 0.124 0.000 1.016 521 T CB 1.073 70.013 68.868 0.121 0.000 1.192 521 T HN 1.181 nan 8.240 nan 0.000 0.491 522 V N 0.465 120.431 119.914 0.086 0.000 2.459 522 V HA 0.813 4.934 4.120 0.002 0.000 0.295 522 V C 0.782 177.016 176.094 0.233 0.000 1.029 522 V CA 0.116 62.515 62.300 0.164 0.000 0.874 522 V CB 0.620 32.403 31.823 -0.066 0.000 0.985 522 V HN 1.293 nan 8.190 nan 0.000 0.438 523 T N 1.577 116.338 114.554 0.345 0.000 3.499 523 T HA 0.366 4.717 4.350 0.002 0.000 0.227 523 T C 0.506 175.414 174.700 0.347 0.000 0.946 523 T CA 0.078 62.346 62.100 0.278 0.000 1.368 523 T CB -0.155 68.800 68.868 0.144 0.000 1.227 523 T HN 0.684 nan 8.240 nan 0.000 0.398 524 E N 1.545 121.902 120.200 0.261 0.000 2.283 524 E HA 0.501 4.853 4.350 0.002 0.000 0.271 524 E C -0.835 175.857 176.600 0.154 0.000 1.031 524 E CA -0.509 55.957 56.400 0.110 0.000 0.868 524 E CB 0.904 30.648 29.700 0.073 0.000 1.094 524 E HN 0.786 nan 8.360 nan 0.000 0.401 525 H N -2.217 116.809 119.070 -0.073 0.000 3.008 525 H HA 0.418 4.976 4.556 0.002 0.000 0.354 525 H C -0.928 174.389 175.328 -0.019 0.000 1.252 525 H CA -0.970 55.038 56.048 -0.067 0.000 1.117 525 H CB 0.553 30.079 29.762 -0.394 0.000 1.857 525 H HN 0.201 nan 8.280 nan 0.000 0.547 526 S N 1.321 117.158 115.700 0.228 0.000 2.573 526 S HA 0.208 4.680 4.470 0.002 0.000 0.277 526 S C 0.147 174.934 174.600 0.311 0.000 1.346 526 S CA -0.702 57.619 58.200 0.201 0.000 1.034 526 S CB 0.168 63.505 63.200 0.227 0.000 0.879 526 S HN 0.392 nan 8.310 nan 0.000 0.528 527 R N 1.468 122.071 120.500 0.171 0.000 2.486 527 R HA 0.266 4.607 4.340 0.002 0.000 0.286 527 R C 1.183 177.510 176.300 0.046 0.000 0.999 527 R CA -0.667 55.526 56.100 0.154 0.000 0.993 527 R CB 0.497 30.814 30.300 0.028 0.000 1.084 527 R HN 0.700 nan 8.270 nan 0.000 0.487 528 K N 1.585 121.818 120.400 -0.278 0.000 2.218 528 K HA -0.177 4.145 4.320 0.002 0.000 0.205 528 K C 1.116 177.583 176.600 -0.222 0.000 1.046 528 K CA 1.918 57.846 56.287 -0.598 0.000 0.933 528 K CB 0.107 32.038 32.500 -0.948 0.000 0.728 528 K HN 0.639 nan 8.250 nan 0.000 0.454 529 N N -0.960 117.664 118.700 -0.126 0.000 2.336 529 N HA -0.021 4.721 4.740 0.002 0.000 0.189 529 N C -0.264 175.232 175.510 -0.023 0.000 1.113 529 N CA -0.213 52.798 53.050 -0.065 0.000 0.858 529 N CB 0.306 38.760 38.487 -0.055 0.000 0.970 529 N HN -0.146 nan 8.380 nan 0.000 0.471 530 S N 0.921 116.620 115.700 -0.000 0.000 2.554 530 S HA 0.054 4.525 4.470 0.002 0.000 0.290 530 S C 0.400 175.013 174.600 0.021 0.000 1.309 530 S CA 0.380 58.593 58.200 0.022 0.000 1.047 530 S CB 0.534 63.768 63.200 0.057 0.000 0.828 530 S HN 0.631 nan 8.310 nan 0.000 0.509 539 S N -1.080 114.642 115.700 0.036 0.000 2.547 539 S HA -0.062 4.409 4.470 0.002 0.000 0.235 539 S C 1.296 175.945 174.600 0.082 0.000 0.980 539 S CA 1.461 59.694 58.200 0.054 0.000 0.941 539 S CB 0.258 63.483 63.200 0.043 0.000 0.763 539 S HN 0.196 nan 8.310 nan 0.000 0.532 540 D N 1.490 121.947 120.400 0.095 0.000 2.333 540 D HA 0.318 4.960 4.640 0.002 0.000 0.208 540 D C 1.000 177.437 176.300 0.228 0.000 0.984 540 D CA 0.751 54.842 54.000 0.152 0.000 0.873 540 D CB 0.148 41.028 40.800 0.133 0.000 0.935 540 D HN 0.523 nan 8.370 nan 0.000 0.521 541 A N 0.026 122.945 122.820 0.164 0.000 2.674 541 A HA 0.287 4.608 4.320 0.002 0.000 0.286 541 A C 0.126 177.812 177.584 0.169 0.000 0.980 541 A CA -0.436 51.700 52.037 0.165 0.000 1.028 541 A CB 0.181 19.257 19.000 0.127 0.000 1.199 541 A HN -0.087 nan 8.150 nan 0.000 0.499 542 K N -0.063 120.450 120.400 0.188 0.000 2.221 542 K HA 0.789 5.110 4.320 0.002 0.000 0.243 542 K C -0.906 175.892 176.600 0.330 0.000 0.968 542 K CA -0.653 55.744 56.287 0.184 0.000 0.846 542 K CB 1.907 34.482 32.500 0.126 0.000 1.141 542 K HN 0.425 nan 8.250 nan 0.000 0.434 543 F N -2.363 117.710 119.950 0.204 0.000 2.668 543 F HA 0.553 5.081 4.527 0.002 0.000 0.309 543 F C -1.435 174.544 175.800 0.298 0.000 1.117 543 F CA -1.327 56.831 58.000 0.263 0.000 0.951 543 F CB 0.792 40.000 39.000 0.347 0.000 1.323 543 F HN 0.100 nan 8.300 nan 0.000 0.451 544 V N 3.095 123.276 119.914 0.445 0.000 2.435 544 V HA 0.537 4.659 4.120 0.002 0.000 0.290 544 V C -0.893 175.503 176.094 0.503 0.000 1.030 544 V CA -0.609 61.896 62.300 0.341 0.000 0.881 544 V CB 1.298 33.277 31.823 0.261 0.000 0.983 544 V HN 0.770 nan 8.190 nan 0.000 0.445 545 L N 4.767 126.288 121.223 0.498 0.000 2.305 545 L HA 0.511 4.853 4.340 0.002 0.000 0.284 545 L C -0.326 176.859 176.870 0.526 0.000 1.013 545 L CA -0.040 55.111 54.840 0.517 0.000 0.819 545 L CB 1.009 43.380 42.059 0.520 0.000 1.227 545 L HN 0.745 nan 8.230 nan 0.000 0.417 546 H N 4.224 123.484 119.070 0.318 0.000 2.458 546 H HA 0.690 5.247 4.556 0.002 0.000 0.330 546 H C -0.906 174.585 175.328 0.272 0.000 1.111 546 H CA -0.361 55.836 56.048 0.249 0.000 1.245 546 H CB 1.873 31.725 29.762 0.151 0.000 1.456 546 H HN 0.844 nan 8.280 nan 0.000 0.488 547 A N 4.768 127.504 122.820 -0.139 0.000 2.279 547 A HA 0.467 4.789 4.320 0.002 0.000 0.303 547 A C -0.243 177.189 177.584 -0.254 0.000 1.108 547 A CA -0.568 51.456 52.037 -0.021 0.000 0.830 547 A CB 0.868 19.987 19.000 0.197 0.000 1.106 547 A HN 0.811 nan 8.150 nan 0.000 0.493 558 N N 0.821 119.240 118.700 -0.467 0.000 2.399 558 N HA 0.123 4.865 4.740 0.002 0.000 0.284 558 N C -1.133 174.164 175.510 -0.354 0.000 1.025 558 N CA -0.324 52.598 53.050 -0.213 0.000 0.885 558 N CB 1.971 40.447 38.487 -0.018 0.000 1.339 558 N HN 0.201 nan 8.380 nan 0.000 0.487 559 W N 1.878 123.162 121.300 -0.026 0.000 2.433 559 W HA 0.398 5.059 4.660 0.003 0.000 0.315 559 W C -0.299 176.104 176.519 -0.193 0.000 1.087 559 W CA -0.554 56.692 57.345 -0.165 0.000 1.205 559 W CB 1.600 30.987 29.460 -0.122 0.000 1.288 559 W HN 0.001 nan 8.180 nan 0.000 0.504 560 V N 4.991 124.818 119.914 -0.145 0.000 2.370 560 V HA 0.341 4.463 4.120 0.002 0.000 0.279 560 V C -0.384 175.484 176.094 -0.376 0.000 1.029 560 V CA -0.496 61.706 62.300 -0.164 0.000 0.870 560 V CB 0.565 32.327 31.823 -0.102 0.000 0.984 560 V HN 0.242 nan 8.190 nan 0.000 0.451 561 F N 3.468 123.171 119.950 -0.411 0.000 2.507 561 F HA 0.648 5.177 4.527 0.003 0.000 0.327 561 F C 0.218 175.807 175.800 -0.353 0.000 1.068 561 F CA -0.687 57.006 58.000 -0.510 0.000 0.965 561 F CB 1.892 40.243 39.000 -1.082 0.000 1.192 561 F HN 0.279 nan 8.300 nan 0.000 0.476 562 K N 1.870 122.249 120.400 -0.034 0.000 2.507 562 K HA 0.795 5.117 4.320 0.002 0.000 0.252 562 K C -1.029 175.546 176.600 -0.043 0.000 0.943 562 K CA -0.492 55.757 56.287 -0.064 0.000 0.808 562 K CB 1.506 33.848 32.500 -0.264 0.000 1.142 562 K HN 0.769 nan 8.250 nan 0.000 0.426 563 A N 2.475 125.320 122.820 0.041 0.000 2.336 563 A HA 0.255 4.577 4.320 0.002 0.000 0.291 563 A C 0.102 177.737 177.584 0.085 0.000 1.266 563 A CA -0.103 51.986 52.037 0.086 0.000 0.891 563 A CB 0.161 19.281 19.000 0.199 0.000 1.366 563 A HN 0.884 nan 8.150 nan 0.000 0.507 564 D N -0.645 119.833 120.400 0.129 0.000 2.289 564 D HA 0.131 4.773 4.640 0.002 0.000 0.207 564 D C 0.633 176.991 176.300 0.097 0.000 0.966 564 D CA 1.191 55.250 54.000 0.099 0.000 0.868 564 D CB -0.175 40.694 40.800 0.116 0.000 0.943 564 D HN 0.574 nan 8.370 nan 0.000 0.514 565 S N -2.238 113.536 115.700 0.124 0.000 2.611 565 S HA 0.248 4.719 4.470 0.002 0.000 0.268 565 S C 0.164 174.863 174.600 0.164 0.000 1.156 565 S CA -0.981 57.300 58.200 0.136 0.000 0.817 565 S CB 0.504 63.780 63.200 0.126 0.000 1.122 565 S HN -0.050 nan 8.310 nan 0.000 0.466 566 Y N 2.053 122.394 120.300 0.068 0.000 2.128 566 Y HA -0.175 4.376 4.550 0.003 0.000 0.284 566 Y C 2.438 178.371 175.900 0.054 0.000 1.154 566 Y CA 2.666 60.803 58.100 0.062 0.000 1.149 566 Y CB -0.288 38.199 38.460 0.044 0.000 0.976 566 Y HN 0.809 nan 8.280 nan 0.000 0.505 567 E N -0.593 119.659 120.200 0.086 0.000 2.051 567 E HA -0.220 4.131 4.350 0.002 0.000 0.192 567 E C 2.445 179.020 176.600 -0.042 0.000 0.991 567 E CA 1.364 57.759 56.400 -0.008 0.000 0.799 567 E CB -1.164 28.589 29.700 0.087 0.000 0.748 567 E HN 0.434 nan 8.360 nan 0.000 0.449 568 S N 0.751 116.480 115.700 0.048 0.000 2.370 568 S HA -0.145 4.327 4.470 0.002 0.000 0.226 568 S C 1.916 176.637 174.600 0.202 0.000 1.033 568 S CA 1.534 59.803 58.200 0.114 0.000 1.011 568 S CB -0.282 63.036 63.200 0.196 0.000 0.852 568 S HN 0.281 nan 8.310 nan 0.000 0.457 569 M N 0.468 120.160 119.600 0.152 0.000 2.117 569 M HA -0.056 4.426 4.480 0.002 0.000 0.262 569 M C 1.755 178.045 176.300 -0.016 0.000 1.065 569 M CA 1.713 57.118 55.300 0.174 0.000 1.114 569 M CB -0.745 31.929 32.600 0.123 0.000 1.361 569 M HN 0.338 nan 8.290 nan 0.000 0.408 570 M N -0.485 118.963 119.600 -0.255 0.000 2.296 570 M HA -0.099 4.382 4.480 0.002 0.000 0.265 570 M C 2.379 178.582 176.300 -0.161 0.000 1.064 570 M CA 1.264 56.366 55.300 -0.329 0.000 1.109 570 M CB -1.585 30.704 32.600 -0.519 0.000 1.396 570 M HN 0.408 nan 8.290 nan 0.000 0.430 571 S N -0.490 115.124 115.700 -0.143 0.000 2.355 571 S HA -0.150 4.321 4.470 0.002 0.000 0.222 571 S C 1.723 176.182 174.600 -0.235 0.000 1.031 571 S CA 1.062 59.145 58.200 -0.195 0.000 0.993 571 S CB -0.226 62.828 63.200 -0.244 0.000 0.859 571 S HN 0.550 nan 8.310 nan 0.000 0.453 572 W N 0.703 121.875 121.300 -0.212 0.000 2.355 572 W HA -0.020 4.641 4.660 0.001 0.000 0.309 572 W C 2.161 178.393 176.519 -0.478 0.000 1.206 572 W CA 0.889 58.037 57.345 -0.328 0.000 1.284 572 W CB -0.863 28.387 29.460 -0.350 0.000 1.145 572 W HN 0.381 nan 8.180 nan 0.000 0.502 573 F N 1.694 121.397 119.950 -0.412 0.000 2.102 573 F HA -0.267 4.263 4.527 0.004 0.000 0.298 573 F C 2.048 177.686 175.800 -0.271 0.000 1.105 573 F CA 2.196 59.915 58.000 -0.469 0.000 1.239 573 F CB -0.588 38.146 39.000 -0.442 0.000 0.991 573 F HN -0.247 nan 8.300 nan 0.000 0.474 574 D N 0.073 120.411 120.400 -0.104 0.000 2.117 574 D HA -0.194 4.448 4.640 0.002 0.000 0.197 574 D C 2.008 178.183 176.300 -0.208 0.000 0.987 574 D CA 1.194 55.121 54.000 -0.122 0.000 0.829 574 D CB -0.606 40.161 40.800 -0.054 0.000 0.961 574 D HN 0.358 nan 8.370 nan 0.000 0.460 575 N N 0.512 119.087 118.700 -0.207 0.000 2.058 575 N HA -0.081 4.660 4.740 0.002 0.000 0.191 575 N C 2.167 177.549 175.510 -0.214 0.000 1.037 575 N CA 0.497 53.432 53.050 -0.191 0.000 0.848 575 N CB -0.336 38.037 38.487 -0.191 0.000 1.021 575 N HN 0.213 nan 8.380 nan 0.000 0.422 576 L N 1.400 122.460 121.223 -0.271 0.000 2.127 576 L HA -0.155 4.186 4.340 0.002 0.000 0.211 576 L C 2.531 179.210 176.870 -0.318 0.000 1.089 576 L CA 1.100 55.778 54.840 -0.271 0.000 0.757 576 L CB -0.258 41.618 42.059 -0.304 0.000 0.899 576 L HN 0.182 nan 8.230 nan 0.000 0.434 577 K N 0.651 120.766 120.400 -0.475 0.000 2.057 577 K HA -0.173 4.149 4.320 0.002 0.000 0.207 577 K C 2.048 178.520 176.600 -0.214 0.000 1.049 577 K CA 1.390 57.425 56.287 -0.420 0.000 0.931 577 K CB -0.038 32.146 32.500 -0.528 0.000 0.714 577 K HN 0.226 nan 8.250 nan 0.000 0.440 578 I N 0.712 121.176 120.570 -0.178 0.000 2.233 578 I HA -0.247 3.924 4.170 0.002 0.000 0.243 578 I C 1.889 177.945 176.117 -0.101 0.000 1.093 578 I CA 0.480 61.712 61.300 -0.114 0.000 1.380 578 I CB -0.179 37.763 38.000 -0.097 0.000 1.067 578 I HN 0.134 nan 8.210 nan 0.000 0.413 579 L N 0.620 121.775 121.223 -0.114 0.000 2.127 579 L HA -0.184 4.157 4.340 0.002 0.000 0.211 579 L C 2.563 179.381 176.870 -0.087 0.000 1.089 579 L CA 2.356 57.138 54.840 -0.096 0.000 0.757 579 L CB -1.523 40.476 42.059 -0.100 0.000 0.899 579 L HN 0.460 nan 8.230 nan 0.000 0.434 580 T N -5.343 109.155 114.554 -0.092 0.000 3.001 580 T HA 0.120 4.471 4.350 0.002 0.000 0.251 580 T C 0.888 175.558 174.700 -0.049 0.000 1.040 580 T CA 0.257 62.318 62.100 -0.066 0.000 0.985 580 T CB -0.273 68.562 68.868 -0.054 0.000 1.011 580 T HN 0.280 nan 8.240 nan 0.000 0.509 581 S N 2.322 117.986 115.700 -0.059 0.000 2.562 581 S HA 0.531 5.003 4.470 0.002 0.000 0.281 581 S C 0.205 174.787 174.600 -0.030 0.000 1.333 581 S CA -0.114 58.062 58.200 -0.040 0.000 1.052 581 S CB 0.586 63.759 63.200 -0.044 0.000 0.884 581 S HN 0.831 nan 8.310 nan 0.000 0.506 582 T N 0.000 114.543 114.554 -0.018 0.000 3.816 582 T HA 0.000 4.351 4.350 0.002 0.000 0.228 582 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 582 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 582 T HN 0.000 nan 8.240 nan 0.000 0.658