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 2vpv_1_B DATA FIRST_RESID 439 DATA SEQUENCE FALEIMFDKH KEYFASGILK LPAISGQKKL SNSFRTYITF HVIQGIVEVT DATA SEQUENCE VCKNKFLSVK GSTFQIPAFN EYAIANRGND EAKMFFVQVT VS 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 439 F HA 0.000 nan 4.527 nan 0.000 0.279 439 F C 0.000 175.824 175.800 0.041 0.000 0.967 439 F CA 0.000 58.015 58.000 0.025 0.000 1.383 439 F CB 0.000 39.011 39.000 0.019 0.000 1.145 440 A N 2.773 125.717 122.820 0.206 0.000 2.410 440 A HA 0.698 5.018 4.320 0.000 0.000 0.289 440 A C -1.829 175.944 177.584 0.315 0.000 1.200 440 A CA -0.604 51.514 52.037 0.136 0.000 0.751 440 A CB 1.012 20.056 19.000 0.074 0.000 1.161 440 A HN 1.182 nan 8.150 nan 0.000 0.459 441 L N 2.914 124.376 121.223 0.398 0.000 2.325 441 L HA 0.769 5.109 4.340 0.000 0.000 0.279 441 L C -0.050 176.984 176.870 0.272 0.000 1.054 441 L CA -0.211 54.856 54.840 0.378 0.000 0.804 441 L CB 1.195 43.489 42.059 0.390 0.000 1.200 441 L HN 0.790 nan 8.230 nan 0.000 0.436 442 E N 5.315 125.681 120.200 0.278 0.000 2.274 442 E HA 0.397 4.747 4.350 0.000 0.000 0.269 442 E C -1.609 175.118 176.600 0.212 0.000 0.891 442 E CA -0.725 55.795 56.400 0.201 0.000 0.784 442 E CB 1.861 31.643 29.700 0.136 0.000 1.225 442 E HN 0.575 nan 8.360 nan 0.000 0.412 443 I N 3.948 124.641 120.570 0.204 0.000 2.336 443 I HA 0.276 4.446 4.170 0.000 0.000 0.292 443 I C -0.144 176.046 176.117 0.121 0.000 0.991 443 I CA -1.074 60.334 61.300 0.180 0.000 1.227 443 I CB 1.378 39.514 38.000 0.227 0.000 1.366 443 I HN 0.473 nan 8.210 nan 0.000 0.466 444 M N 7.475 127.122 119.600 0.078 0.000 2.180 444 M HA 0.443 4.923 4.480 0.000 0.000 0.350 444 M C -1.022 175.414 176.300 0.227 0.000 1.125 444 M CA -0.487 54.883 55.300 0.116 0.000 1.031 444 M CB 0.887 33.534 32.600 0.079 0.000 1.623 444 M HN 0.427 nan 8.290 nan 0.000 0.451 445 F N 3.242 123.199 119.950 0.012 0.000 3.152 445 F HA 0.274 4.801 4.527 0.000 0.000 0.367 445 F C -1.287 174.509 175.800 -0.007 0.000 1.272 445 F CA -1.296 56.705 58.000 0.002 0.000 1.172 445 F CB 0.768 39.763 39.000 -0.008 0.000 1.552 445 F HN 0.625 nan 8.300 nan 0.000 0.616 446 D N 5.549 125.772 120.400 -0.295 0.000 2.479 446 D HA 0.179 4.819 4.640 0.000 0.000 0.218 446 D C 0.990 176.856 176.300 -0.723 0.000 1.131 446 D CA -0.181 53.588 54.000 -0.385 0.000 0.916 446 D CB 1.020 41.734 40.800 -0.143 0.000 1.022 446 D HN 0.727 nan 8.370 nan 0.000 0.515 447 K N 1.717 121.414 120.400 -1.172 0.000 2.280 447 K HA -0.155 4.165 4.320 0.000 0.000 0.202 447 K C 0.801 177.017 176.600 -0.639 0.000 1.047 447 K CA 1.146 56.669 56.287 -1.273 0.000 0.942 447 K CB -0.180 31.707 32.500 -1.022 0.000 0.739 447 K HN 0.432 nan 8.250 nan 0.000 0.457 448 H N 0.155 119.062 119.070 -0.272 0.000 2.548 448 H HA 0.184 4.740 4.556 0.000 0.000 0.265 448 H C 1.090 176.361 175.328 -0.095 0.000 0.969 448 H CA 0.298 56.263 56.048 -0.137 0.000 1.155 448 H CB 0.500 30.201 29.762 -0.101 0.000 1.394 448 H HN 0.116 nan 8.280 nan 0.000 0.570 449 K N 0.068 120.445 120.400 -0.037 0.000 2.435 449 K HA 0.214 4.534 4.320 0.000 0.000 0.199 449 K C -0.028 176.586 176.600 0.023 0.000 1.153 449 K CA 0.370 56.658 56.287 0.002 0.000 0.974 449 K CB 1.436 33.937 32.500 0.002 0.000 0.997 449 K HN 0.312 nan 8.250 nan 0.000 0.547 450 E N -0.561 119.641 120.200 0.003 0.000 2.369 450 E HA 0.202 4.552 4.350 0.000 0.000 0.270 450 E C -0.519 176.201 176.600 0.201 0.000 0.909 450 E CA -0.530 55.949 56.400 0.132 0.000 0.775 450 E CB 1.649 31.465 29.700 0.194 0.000 1.270 450 E HN -0.104 nan 8.360 nan 0.000 0.445 451 Y N 1.356 121.715 120.300 0.098 0.000 2.269 451 Y HA 0.199 4.749 4.550 0.000 0.000 0.294 451 Y C -0.081 175.807 175.900 -0.019 0.000 1.120 451 Y CA 0.919 58.986 58.100 -0.056 0.000 1.159 451 Y CB 0.468 38.718 38.460 -0.349 0.000 1.024 451 Y HN 0.413 nan 8.280 nan 0.000 0.532 452 F N 0.183 120.266 119.950 0.222 0.000 2.440 452 F HA 0.617 5.144 4.527 0.000 0.000 0.328 452 F C 0.382 176.165 175.800 -0.028 0.000 1.070 452 F CA -0.874 57.123 58.000 -0.004 0.000 1.011 452 F CB 0.867 39.908 39.000 0.070 0.000 1.226 452 F HN -0.102 nan 8.300 nan 0.000 0.491 453 A N 1.253 123.959 122.820 -0.189 0.000 2.303 453 A HA 0.775 5.095 4.320 0.000 0.000 0.317 453 A C -0.452 177.075 177.584 -0.095 0.000 1.149 453 A CA -0.221 51.706 52.037 -0.183 0.000 0.822 453 A CB 0.705 19.401 19.000 -0.505 0.000 1.131 453 A HN 0.811 nan 8.150 nan 0.000 0.493 454 S N 0.069 115.684 115.700 -0.141 0.000 2.685 454 S HA 0.971 5.441 4.470 0.000 0.000 0.282 454 S C -0.172 173.970 174.600 -0.764 0.000 1.159 454 S CA -0.141 57.750 58.200 -0.514 0.000 0.833 454 S CB 1.489 64.510 63.200 -0.298 0.000 1.151 454 S HN 2.318 nan 8.310 nan 0.000 0.485 455 G N -0.352 107.537 108.800 -1.518 0.000 2.428 455 G HA2 0.495 4.455 3.960 0.000 0.000 0.304 455 G HA3 0.495 4.455 3.960 0.000 0.000 0.304 455 G C -2.181 172.264 174.900 -0.760 0.000 1.303 455 G CA -0.706 43.776 45.100 -1.031 0.000 0.825 455 G HN 0.701 nan 8.290 nan 0.000 0.484 456 I N 0.685 121.216 120.570 -0.066 0.000 2.465 456 I HA 0.489 4.659 4.170 0.000 0.000 0.291 456 I C -0.883 175.481 176.117 0.412 0.000 1.014 456 I CA -0.738 60.683 61.300 0.201 0.000 1.093 456 I CB 1.335 39.440 38.000 0.176 0.000 1.267 456 I HN 0.465 nan 8.210 nan 0.000 0.431 457 L N 7.320 128.832 121.223 0.481 0.000 2.280 457 L HA 0.471 4.811 4.340 0.000 0.000 0.287 457 L C -0.483 176.558 176.870 0.286 0.000 1.023 457 L CA -0.107 54.976 54.840 0.405 0.000 0.819 457 L CB 0.690 42.998 42.059 0.415 0.000 1.212 457 L HN 0.449 nan 8.230 nan 0.000 0.420 458 K N 6.024 126.570 120.400 0.244 0.000 2.185 458 K HA 0.554 4.874 4.320 0.000 0.000 0.269 458 K C -1.116 175.586 176.600 0.171 0.000 0.987 458 K CA -0.375 56.020 56.287 0.180 0.000 0.865 458 K CB 1.500 34.086 32.500 0.143 0.000 1.090 458 K HN 0.591 nan 8.250 nan 0.000 0.450 459 L N 5.678 126.979 121.223 0.131 0.000 2.356 459 L HA 0.299 4.639 4.340 0.000 0.000 0.264 459 L C -2.177 174.738 176.870 0.076 0.000 1.029 459 L CA -2.202 52.704 54.840 0.110 0.000 0.897 459 L CB 1.037 43.145 42.059 0.082 0.000 1.256 459 L HN 0.355 nan 8.230 nan 0.000 0.444 460 P HA 0.050 nan 4.420 nan 0.000 0.264 460 P C -0.555 176.766 177.300 0.035 0.000 1.229 460 P CA 0.088 63.215 63.100 0.045 0.000 0.780 460 P CB 0.959 32.680 31.700 0.035 0.000 0.808 461 A N 4.669 127.507 122.820 0.029 0.000 2.328 461 A HA 0.481 4.801 4.320 0.000 0.000 0.318 461 A C 0.152 177.744 177.584 0.013 0.000 1.347 461 A CA -0.595 51.455 52.037 0.022 0.000 0.842 461 A CB 0.046 19.060 19.000 0.023 0.000 1.148 461 A HN 0.535 nan 8.150 nan 0.000 0.499 462 I N 1.869 122.445 120.570 0.010 0.000 6.083 462 I HA 0.232 4.402 4.170 0.000 0.000 0.233 462 I C 2.013 178.130 176.117 -0.000 0.000 0.777 462 I CA 0.962 62.264 61.300 0.003 0.000 2.217 462 I CB 0.929 38.930 38.000 0.001 0.000 1.396 462 I HN 0.590 nan 8.210 nan 0.000 0.490 463 S N -0.376 115.323 115.700 -0.002 0.000 2.641 463 S HA 0.387 4.857 4.470 0.000 0.000 0.239 463 S C 1.137 175.731 174.600 -0.010 0.000 1.081 463 S CA 0.751 58.945 58.200 -0.010 0.000 0.904 463 S CB -0.104 63.088 63.200 -0.013 0.000 0.803 463 S HN 1.160 nan 8.310 nan 0.000 0.510 464 G N 2.147 110.945 108.800 -0.004 0.000 2.552 464 G HA2 -0.261 3.699 3.960 0.000 0.000 0.265 464 G HA3 -0.261 3.699 3.960 0.000 0.000 0.265 464 G C 0.142 175.053 174.900 0.019 0.000 1.234 464 G CA 0.876 45.980 45.100 0.006 0.000 0.944 464 G HN 1.412 nan 8.290 nan 0.000 0.568 465 Q N -1.459 118.360 119.800 0.032 0.000 2.348 465 Q HA -0.263 4.077 4.340 0.000 0.000 0.221 465 Q C 0.249 176.271 176.000 0.037 0.000 0.735 465 Q CA 2.810 58.633 55.803 0.035 0.000 1.351 465 Q CB -2.032 26.734 28.738 0.047 0.000 1.640 465 Q HN 1.676 nan 8.270 nan 0.000 0.667 466 K N -0.417 120.005 120.400 0.036 0.000 2.575 466 K HA 0.613 4.933 4.320 0.000 0.000 0.279 466 K C -1.866 174.738 176.600 0.006 0.000 0.969 466 K CA -0.781 55.505 56.287 -0.002 0.000 0.868 466 K CB 2.132 34.618 32.500 -0.024 0.000 1.457 466 K HN 0.084 nan 8.250 nan 0.000 0.426 467 K N 3.864 124.207 120.400 -0.095 0.000 2.535 467 K HA 0.303 4.623 4.320 0.000 0.000 0.251 467 K C -1.781 174.652 176.600 -0.279 0.000 0.942 467 K CA -0.853 55.308 56.287 -0.210 0.000 0.798 467 K CB 1.387 33.673 32.500 -0.356 0.000 1.267 467 K HN 0.544 nan 8.250 nan 0.000 0.434 468 L N 2.057 123.114 121.223 -0.277 0.000 2.352 468 L HA 0.651 4.991 4.340 0.000 0.000 0.269 468 L C -0.832 175.762 176.870 -0.459 0.000 1.034 468 L CA 0.105 54.746 54.840 -0.333 0.000 0.806 468 L CB 1.828 43.762 42.059 -0.208 0.000 1.244 468 L HN 0.853 nan 8.230 nan 0.000 0.447 469 S N 2.029 117.380 115.700 -0.582 0.000 2.727 469 S HA 0.507 4.977 4.470 0.000 0.000 0.278 469 S C -1.582 172.718 174.600 -0.500 0.000 1.186 469 S CA -0.658 57.156 58.200 -0.644 0.000 0.836 469 S CB 1.920 64.418 63.200 -1.170 0.000 1.186 469 S HN 0.736 nan 8.310 nan 0.000 0.499 470 N N 0.989 119.410 118.700 -0.465 0.000 2.397 470 N HA 0.425 5.165 4.740 0.000 0.000 0.291 470 N C -0.651 174.488 175.510 -0.619 0.000 1.065 470 N CA -0.348 52.394 53.050 -0.513 0.000 0.884 470 N CB 1.690 39.728 38.487 -0.747 0.000 1.551 470 N HN 0.664 nan 8.380 nan 0.000 0.487 471 S N 1.831 117.423 115.700 -0.181 0.000 2.580 471 S HA 0.409 4.879 4.470 0.000 0.000 0.266 471 S C 0.207 174.455 174.600 -0.586 0.000 1.354 471 S CA 0.016 58.052 58.200 -0.274 0.000 1.008 471 S CB 0.442 63.477 63.200 -0.274 0.000 0.898 471 S HN 0.457 nan 8.310 nan 0.000 0.555 472 F N -0.086 119.744 119.950 -0.199 0.000 2.056 472 F HA 0.484 5.011 4.527 0.000 0.000 0.210 472 F C 1.954 177.406 175.800 -0.579 0.000 1.238 472 F CA -0.759 57.113 58.000 -0.213 0.000 1.288 472 F CB -0.032 38.923 39.000 -0.076 0.000 1.811 472 F HN 0.345 nan 8.300 nan 0.000 0.251 473 R N 0.733 121.123 120.500 -0.183 0.000 3.732 473 R HA 0.261 4.601 4.340 0.000 0.000 0.258 473 R C -1.101 174.950 176.300 -0.416 0.000 1.661 473 R CA 0.287 56.136 56.100 -0.418 0.000 1.424 473 R CB -0.649 29.607 30.300 -0.072 0.000 1.308 473 R HN 0.238 nan 8.270 nan 0.000 0.634 474 T N 0.054 114.293 114.554 -0.525 0.000 2.921 474 T HA 0.307 4.657 4.350 0.000 0.000 0.297 474 T C -1.132 173.244 174.700 -0.541 0.000 1.013 474 T CA -0.447 61.422 62.100 -0.385 0.000 0.990 474 T CB 1.151 69.897 68.868 -0.204 0.000 1.023 474 T HN 0.068 nan 8.240 nan 0.000 0.447 475 Y N 2.798 122.993 120.300 -0.176 0.000 2.320 475 Y HA 0.647 5.197 4.550 0.000 0.000 0.334 475 Y C 0.425 176.221 175.900 -0.175 0.000 1.055 475 Y CA -0.840 57.168 58.100 -0.152 0.000 1.143 475 Y CB 0.815 39.222 38.460 -0.087 0.000 1.193 475 Y HN 0.432 nan 8.280 nan 0.000 0.477 476 I N 2.341 122.860 120.570 -0.085 0.000 2.608 476 I HA 0.436 4.606 4.170 0.000 0.000 0.295 476 I C -0.683 175.278 176.117 -0.259 0.000 1.049 476 I CA -0.718 60.422 61.300 -0.266 0.000 1.063 476 I CB 2.390 40.101 38.000 -0.481 0.000 1.248 476 I HN 0.475 nan 8.210 nan 0.000 0.424 477 T N 4.864 119.206 114.554 -0.354 0.000 2.807 477 T HA 0.607 4.957 4.350 0.000 0.000 0.279 477 T C -0.771 173.611 174.700 -0.530 0.000 0.993 477 T CA -0.375 61.537 62.100 -0.313 0.000 0.970 477 T CB 0.846 69.601 68.868 -0.188 0.000 0.950 477 T HN 0.133 nan 8.240 nan 0.000 0.441 478 F N 1.812 121.483 119.950 -0.466 0.000 2.480 478 F HA 0.518 5.045 4.527 -0.000 0.000 0.329 478 F C 0.341 175.953 175.800 -0.313 0.000 1.091 478 F CA -0.840 56.851 58.000 -0.516 0.000 0.972 478 F CB 1.495 39.809 39.000 -1.142 0.000 1.150 478 F HN 0.564 nan 8.300 nan 0.000 0.467 479 H N 1.507 120.620 119.070 0.072 0.000 2.609 479 H HA 0.613 5.169 4.556 0.000 0.000 0.344 479 H C -1.518 173.948 175.328 0.228 0.000 1.040 479 H CA -0.735 55.405 56.048 0.154 0.000 1.216 479 H CB 1.530 31.409 29.762 0.195 0.000 1.529 479 H HN 0.371 nan 8.280 nan 0.000 0.519 480 V N 8.191 127.987 119.914 -0.196 0.000 2.408 480 V HA 0.062 4.182 4.120 0.000 0.000 0.267 480 V C 1.561 177.524 176.094 -0.218 0.000 1.047 480 V CA 0.078 62.341 62.300 -0.062 0.000 0.937 480 V CB 0.413 32.275 31.823 0.065 0.000 0.999 480 V HN 0.853 nan 8.190 nan 0.000 0.472 481 I N 1.436 121.985 120.570 -0.035 0.000 3.854 481 I HA 0.378 4.548 4.170 0.000 0.000 0.312 481 I C 0.533 176.664 176.117 0.023 0.000 1.273 481 I CA 0.470 61.770 61.300 -0.001 0.000 1.298 481 I CB 0.509 38.558 38.000 0.081 0.000 1.071 481 I HN 0.634 nan 8.210 nan 0.000 0.428 482 Q N 1.409 121.231 119.800 0.038 0.000 2.327 482 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 482 Q C -0.631 175.396 176.000 0.045 0.000 0.993 482 Q CA 0.178 56.004 55.803 0.039 0.000 0.885 482 Q CB 2.414 31.180 28.738 0.046 0.000 1.379 482 Q HN 0.540 nan 8.270 nan 0.000 0.408 483 G N 2.095 110.916 108.800 0.034 0.000 2.434 483 G HA2 0.019 3.979 3.960 0.000 0.000 0.671 483 G HA3 0.019 3.979 3.960 0.000 0.000 0.671 483 G C -1.377 173.540 174.900 0.028 0.000 1.280 483 G CA -0.496 44.623 45.100 0.033 0.000 0.975 483 G HN 0.615 nan 8.290 nan 0.000 0.510 484 I N -0.407 120.176 120.570 0.021 0.000 2.533 484 I HA 0.650 4.820 4.170 0.000 0.000 0.290 484 I C -0.129 175.985 176.117 -0.004 0.000 1.056 484 I CA -1.143 60.164 61.300 0.012 0.000 1.057 484 I CB 1.999 40.002 38.000 0.005 0.000 1.240 484 I HN 0.548 nan 8.210 nan 0.000 0.423 485 V N 5.304 125.205 119.914 -0.021 0.000 3.040 485 V HA 0.445 4.565 4.120 0.000 0.000 0.312 485 V C -0.882 175.125 176.094 -0.144 0.000 1.115 485 V CA -0.375 61.885 62.300 -0.067 0.000 0.998 485 V CB 2.744 34.541 31.823 -0.043 0.000 1.042 485 V HN 0.776 nan 8.190 nan 0.000 0.433 486 E N 2.350 122.438 120.200 -0.188 0.000 2.158 486 E HA 0.603 4.953 4.350 0.000 0.000 0.271 486 E C -1.714 174.642 176.600 -0.408 0.000 0.911 486 E CA -0.423 55.815 56.400 -0.271 0.000 0.767 486 E CB 2.009 31.593 29.700 -0.192 0.000 1.120 486 E HN 0.472 nan 8.360 nan 0.000 0.405 487 V N 3.323 122.825 119.914 -0.688 0.000 2.513 487 V HA 0.379 4.499 4.120 0.000 0.000 0.299 487 V C -0.189 175.453 176.094 -0.754 0.000 1.035 487 V CA -0.566 61.225 62.300 -0.848 0.000 0.889 487 V CB 1.968 32.942 31.823 -1.415 0.000 0.988 487 V HN 0.697 nan 8.190 nan 0.000 0.440 488 T N 4.048 118.347 114.554 -0.425 0.000 2.864 488 T HA 0.471 4.821 4.350 0.000 0.000 0.299 488 T C -0.779 173.848 174.700 -0.121 0.000 1.011 488 T CA -0.247 61.691 62.100 -0.270 0.000 0.975 488 T CB 1.390 70.148 68.868 -0.183 0.000 0.962 488 T HN 0.479 nan 8.240 nan 0.000 0.448 489 V N 4.109 123.982 119.914 -0.070 0.000 2.495 489 V HA 0.564 4.684 4.120 0.000 0.000 0.298 489 V C 0.868 176.988 176.094 0.043 0.000 1.031 489 V CA -0.145 62.184 62.300 0.047 0.000 0.871 489 V CB 0.608 32.500 31.823 0.114 0.000 0.988 489 V HN 1.227 nan 8.190 nan 0.000 0.432 490 C N 4.632 123.957 119.300 0.041 0.000 0.168 490 C HA -0.290 4.170 4.460 0.000 0.000 0.017 490 C C 2.405 177.406 174.990 0.019 0.000 0.171 490 C CA 1.654 60.693 59.018 0.035 0.000 0.499 490 C CB -1.604 26.169 27.740 0.056 0.000 3.212 490 C HN 1.093 nan 8.230 nan 0.000 1.118 491 K N 0.376 120.793 120.400 0.029 0.000 2.062 491 K HA -0.029 4.291 4.320 0.000 0.000 0.205 491 K C 0.577 177.189 176.600 0.019 0.000 1.051 491 K CA 1.234 57.533 56.287 0.020 0.000 0.941 491 K CB -0.322 32.194 32.500 0.027 0.000 0.719 491 K HN 0.605 nan 8.250 nan 0.000 0.440 492 N N 1.669 120.398 118.700 0.048 0.000 2.416 492 N HA 0.011 4.751 4.740 0.000 0.000 0.246 492 N C -0.913 174.586 175.510 -0.019 0.000 1.260 492 N CA 0.798 53.895 53.050 0.079 0.000 0.897 492 N CB 0.513 39.130 38.487 0.218 0.000 1.110 492 N HN -0.045 nan 8.380 nan 0.000 0.439 493 K N 1.286 121.679 120.400 -0.011 0.000 2.535 493 K HA 0.396 4.716 4.320 0.000 0.000 0.250 493 K C -1.520 175.050 176.600 -0.051 0.000 0.948 493 K CA -0.591 55.595 56.287 -0.169 0.000 0.796 493 K CB 1.198 33.626 32.500 -0.120 0.000 1.216 493 K HN 0.504 nan 8.250 nan 0.000 0.432 494 F N 0.322 120.203 119.950 -0.115 0.000 2.613 494 F HA 0.544 5.071 4.527 0.000 0.000 0.310 494 F C -1.081 174.632 175.800 -0.146 0.000 1.085 494 F CA -1.588 56.344 58.000 -0.114 0.000 0.945 494 F CB 0.645 39.581 39.000 -0.107 0.000 1.298 494 F HN -0.003 nan 8.300 nan 0.000 0.455 495 L N 2.003 123.284 121.223 0.097 0.000 2.397 495 L HA 0.462 4.802 4.340 0.000 0.000 0.271 495 L C 0.171 177.117 176.870 0.127 0.000 1.148 495 L CA 0.184 55.041 54.840 0.029 0.000 0.825 495 L CB 1.052 43.122 42.059 0.019 0.000 1.117 495 L HN 0.882 nan 8.230 nan 0.000 0.456 496 S N 1.995 117.722 115.700 0.045 0.000 2.594 496 S HA 0.638 5.108 4.470 0.000 0.000 0.296 496 S C -0.888 173.753 174.600 0.068 0.000 1.124 496 S CA -0.400 57.852 58.200 0.086 0.000 1.011 496 S CB 1.656 64.868 63.200 0.021 0.000 1.016 496 S HN 0.369 nan 8.310 nan 0.000 0.485 497 V N 4.631 124.590 119.914 0.075 0.000 2.994 497 V HA 0.571 4.691 4.120 0.000 0.000 0.318 497 V C -0.034 176.083 176.094 0.040 0.000 1.085 497 V CA -1.047 61.282 62.300 0.049 0.000 0.998 497 V CB 1.792 33.637 31.823 0.036 0.000 1.063 497 V HN 0.921 nan 8.190 nan 0.000 0.447 498 K N 2.041 122.453 120.400 0.020 0.000 2.513 498 K HA -0.015 4.305 4.320 0.000 0.000 0.275 498 K C 1.042 177.628 176.600 -0.023 0.000 1.025 498 K CA 1.387 57.669 56.287 -0.009 0.000 1.125 498 K CB -0.235 32.268 32.500 0.005 0.000 0.843 498 K HN 1.393 nan 8.250 nan 0.000 0.486 499 G N 2.217 110.945 108.800 -0.120 0.000 2.179 499 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 499 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 499 G C 0.170 175.111 174.900 0.068 0.000 0.977 499 G CA 0.705 45.776 45.100 -0.049 0.000 0.641 499 G HN 0.835 nan 8.290 nan 0.000 0.533 500 S N -1.069 114.647 115.700 0.027 0.000 2.738 500 S HA 0.878 5.348 4.470 0.000 0.000 0.284 500 S C -0.165 174.590 174.600 0.259 0.000 1.146 500 S CA 0.463 58.755 58.200 0.153 0.000 0.997 500 S CB 2.513 65.797 63.200 0.139 0.000 1.081 500 S HN 0.805 nan 8.310 nan 0.000 0.553 501 T N 1.446 116.201 114.554 0.335 0.000 3.041 501 T HA 0.611 4.961 4.350 0.000 0.000 0.321 501 T C -1.401 173.537 174.700 0.395 0.000 1.184 501 T CA -0.564 61.744 62.100 0.347 0.000 1.050 501 T CB 0.722 69.751 68.868 0.269 0.000 1.159 501 T HN 0.749 nan 8.240 nan 0.000 0.469 502 F N -0.105 119.972 119.950 0.211 0.000 2.645 502 F HA 0.792 5.319 4.527 0.000 0.000 0.310 502 F C -0.967 174.961 175.800 0.214 0.000 1.102 502 F CA -1.226 56.889 58.000 0.191 0.000 0.952 502 F CB 1.543 40.723 39.000 0.300 0.000 1.326 502 F HN 0.324 nan 8.300 nan 0.000 0.456 503 Q N 2.174 122.148 119.800 0.290 0.000 2.377 503 Q HA 0.614 4.954 4.340 0.000 0.000 0.271 503 Q C -1.393 174.718 176.000 0.185 0.000 1.077 503 Q CA -1.193 54.699 55.803 0.148 0.000 0.820 503 Q CB 3.256 32.045 28.738 0.085 0.000 1.347 503 Q HN 0.518 nan 8.270 nan 0.000 0.444 504 I N 3.377 123.988 120.570 0.069 0.000 2.389 504 I HA 0.364 4.534 4.170 0.000 0.000 0.288 504 I C -2.330 173.786 176.117 -0.002 0.000 0.999 504 I CA -2.599 58.688 61.300 -0.022 0.000 1.129 504 I CB 1.255 39.074 38.000 -0.302 0.000 1.288 504 I HN 0.321 nan 8.210 nan 0.000 0.444 505 P HA 0.223 nan 4.420 nan 0.000 0.277 505 P C -0.290 176.869 177.300 -0.235 0.000 1.240 505 P CA -0.396 62.774 63.100 0.117 0.000 0.798 505 P CB 0.972 32.787 31.700 0.193 0.000 0.979 506 A N 2.859 125.209 122.820 -0.782 0.000 2.613 506 A HA 0.074 4.394 4.320 0.000 0.000 0.230 506 A C 0.345 177.574 177.584 -0.593 0.000 1.051 506 A CA 0.200 51.603 52.037 -1.056 0.000 0.754 506 A CB -1.425 16.545 19.000 -1.717 0.000 0.979 506 A HN 0.614 nan 8.150 nan 0.000 0.510 507 F N -1.141 118.707 119.950 -0.171 0.000 3.093 507 F HA -0.243 4.284 4.527 -0.000 0.000 0.287 507 F C 0.192 175.941 175.800 -0.085 0.000 0.882 507 F CA 1.035 58.975 58.000 -0.100 0.000 1.063 507 F CB -2.340 36.634 39.000 -0.045 0.000 1.097 507 F HN 0.589 nan 8.300 nan 0.000 0.604 508 N N 0.728 119.421 118.700 -0.012 0.000 2.362 508 N HA 0.440 5.180 4.740 0.000 0.000 0.298 508 N C -0.357 175.159 175.510 0.010 0.000 1.048 508 N CA -0.874 52.187 53.050 0.019 0.000 0.858 508 N CB 1.140 39.647 38.487 0.034 0.000 1.218 508 N HN 0.219 nan 8.380 nan 0.000 0.488 509 E N 1.109 121.314 120.200 0.008 0.000 2.313 509 E HA 0.238 4.588 4.350 0.000 0.000 0.276 509 E C -0.995 175.653 176.600 0.081 0.000 1.031 509 E CA -0.314 56.077 56.400 -0.015 0.000 0.857 509 E CB 0.667 30.326 29.700 -0.067 0.000 1.040 509 E HN 0.540 nan 8.360 nan 0.000 0.408 510 Y N -0.130 120.084 120.300 -0.142 0.000 2.562 510 Y HA 0.757 5.307 4.550 0.000 0.000 0.345 510 Y C -1.395 174.405 175.900 -0.167 0.000 1.045 510 Y CA -1.430 56.589 58.100 -0.135 0.000 1.028 510 Y CB 1.018 39.419 38.460 -0.098 0.000 1.297 510 Y HN 0.425 nan 8.280 nan 0.000 0.463 511 A N 3.030 125.736 122.820 -0.190 0.000 2.401 511 A HA 0.865 5.185 4.320 0.000 0.000 0.310 511 A C -1.584 175.873 177.584 -0.211 0.000 1.075 511 A CA -0.903 50.963 52.037 -0.286 0.000 0.746 511 A CB 1.042 19.908 19.000 -0.223 0.000 1.277 511 A HN 0.760 nan 8.150 nan 0.000 0.425 512 I N 1.455 121.887 120.570 -0.231 0.000 2.447 512 I HA 0.584 4.754 4.170 0.000 0.000 0.287 512 I C 0.186 176.205 176.117 -0.164 0.000 1.023 512 I CA -0.380 60.797 61.300 -0.205 0.000 1.083 512 I CB 2.024 39.911 38.000 -0.188 0.000 1.245 512 I HN 0.723 nan 8.210 nan 0.000 0.434 513 A N 4.917 127.644 122.820 -0.155 0.000 2.331 513 A HA 0.551 4.871 4.320 0.000 0.000 0.320 513 A C -0.617 176.920 177.584 -0.079 0.000 1.138 513 A CA -0.650 51.324 52.037 -0.104 0.000 0.790 513 A CB 1.176 20.114 19.000 -0.103 0.000 1.206 513 A HN 0.663 nan 8.150 nan 0.000 0.470 514 N N 1.577 120.253 118.700 -0.042 0.000 2.442 514 N HA 0.107 4.847 4.740 0.000 0.000 0.265 514 N C -0.156 175.337 175.510 -0.028 0.000 1.138 514 N CA 0.119 53.154 53.050 -0.024 0.000 0.956 514 N CB 0.478 38.966 38.487 0.002 0.000 1.067 514 N HN 0.523 nan 8.380 nan 0.000 0.474 515 R N 2.363 122.844 120.500 -0.030 0.000 2.865 515 R HA 0.360 4.700 4.340 0.000 0.000 0.370 515 R C 0.025 176.316 176.300 -0.015 0.000 1.168 515 R CA -0.429 55.654 56.100 -0.028 0.000 1.058 515 R CB 0.402 30.677 30.300 -0.041 0.000 1.419 515 R HN 0.613 nan 8.270 nan 0.000 0.580 516 G N -0.454 108.342 108.800 -0.006 0.000 2.682 516 G HA2 0.150 4.110 3.960 0.000 0.000 0.290 516 G HA3 0.150 4.110 3.960 0.000 0.000 0.290 516 G C 0.001 174.903 174.900 0.004 0.000 1.425 516 G CA -0.488 44.612 45.100 0.001 0.000 0.807 516 G HN -0.059 nan 8.290 nan 0.000 0.482 517 N N 0.024 118.728 118.700 0.007 0.000 2.336 517 N HA 0.040 4.780 4.740 0.000 0.000 0.177 517 N C 0.366 175.883 175.510 0.012 0.000 1.018 517 N CA 0.717 53.771 53.050 0.008 0.000 0.878 517 N CB 0.061 38.552 38.487 0.007 0.000 0.997 517 N HN 0.741 nan 8.380 nan 0.000 0.433 518 D N 1.104 121.513 120.400 0.015 0.000 2.304 518 D HA 0.017 4.657 4.640 0.000 0.000 0.247 518 D C 0.336 176.651 176.300 0.025 0.000 1.089 518 D CA -0.418 53.593 54.000 0.020 0.000 0.910 518 D CB 0.720 41.533 40.800 0.021 0.000 1.199 518 D HN 0.316 nan 8.370 nan 0.000 0.426 519 E N -0.134 120.084 120.200 0.030 0.000 2.467 519 E HA 0.258 4.608 4.350 0.000 0.000 0.264 519 E C -0.886 175.743 176.600 0.048 0.000 1.020 519 E CA -0.705 55.719 56.400 0.040 0.000 0.945 519 E CB 0.417 30.144 29.700 0.046 0.000 0.942 519 E HN 0.523 nan 8.360 nan 0.000 0.449 520 A N 3.285 126.139 122.820 0.058 0.000 2.312 520 A HA 0.495 4.815 4.320 0.000 0.000 0.326 520 A C -0.765 176.878 177.584 0.099 0.000 1.172 520 A CA -0.850 51.229 52.037 0.070 0.000 0.821 520 A CB 0.937 19.973 19.000 0.062 0.000 1.166 520 A HN 0.637 nan 8.150 nan 0.000 0.493 521 K N 1.199 121.667 120.400 0.113 0.000 2.443 521 K HA 0.642 4.962 4.320 0.000 0.000 0.252 521 K C -1.326 175.386 176.600 0.187 0.000 0.933 521 K CA -0.061 56.316 56.287 0.149 0.000 0.792 521 K CB 2.320 34.896 32.500 0.127 0.000 1.185 521 K HN 0.747 nan 8.250 nan 0.000 0.425 522 M N 2.772 122.531 119.600 0.265 0.000 2.395 522 M HA 0.405 4.885 4.480 0.000 0.000 0.307 522 M C -1.114 175.427 176.300 0.402 0.000 1.091 522 M CA -0.864 54.641 55.300 0.343 0.000 0.919 522 M CB 1.593 34.457 32.600 0.440 0.000 1.662 522 M HN 0.509 nan 8.290 nan 0.000 0.440 523 F N 4.369 124.438 119.950 0.198 0.000 2.385 523 F HA 0.776 5.303 4.527 0.000 0.000 0.336 523 F C -1.220 174.625 175.800 0.075 0.000 1.100 523 F CA -0.906 57.136 58.000 0.069 0.000 1.116 523 F CB 0.611 39.632 39.000 0.035 0.000 1.166 523 F HN 0.450 nan 8.300 nan 0.000 0.511 524 F N 3.910 123.222 119.950 -1.064 0.000 2.599 524 F HA 0.814 5.341 4.527 -0.000 0.000 0.311 524 F C -2.074 173.026 175.800 -1.167 0.000 1.076 524 F CA -1.487 55.876 58.000 -1.062 0.000 0.937 524 F CB 0.896 39.243 39.000 -1.088 0.000 1.282 524 F HN 0.287 nan 8.300 nan 0.000 0.460 525 V N 2.412 121.950 119.914 -0.627 0.000 2.680 525 V HA 0.668 4.788 4.120 0.000 0.000 0.309 525 V C -0.985 174.987 176.094 -0.203 0.000 1.052 525 V CA -0.578 61.453 62.300 -0.448 0.000 0.908 525 V CB 1.847 33.386 31.823 -0.473 0.000 1.001 525 V HN 0.989 nan 8.190 nan 0.000 0.431 526 Q N 2.353 122.105 119.800 -0.080 0.000 2.418 526 Q HA 0.874 5.214 4.340 0.000 0.000 0.282 526 Q C -2.149 173.850 176.000 -0.002 0.000 1.044 526 Q CA -0.891 54.883 55.803 -0.047 0.000 0.813 526 Q CB 2.740 31.422 28.738 -0.093 0.000 1.428 526 Q HN 0.360 nan 8.270 nan 0.000 0.402 527 V N 1.654 121.572 119.914 0.007 0.000 2.577 527 V HA 0.486 4.606 4.120 0.000 0.000 0.303 527 V C -0.530 175.521 176.094 -0.071 0.000 1.042 527 V CA -0.395 61.879 62.300 -0.044 0.000 0.872 527 V CB 2.134 34.011 31.823 0.089 0.000 0.998 527 V HN 0.947 nan 8.190 nan 0.000 0.423 528 T N 2.750 117.211 114.554 -0.155 0.000 2.747 528 T HA 0.541 4.891 4.350 0.000 0.000 0.301 528 T C -0.164 174.494 174.700 -0.070 0.000 0.952 528 T CA -0.359 61.666 62.100 -0.125 0.000 0.983 528 T CB 1.063 69.854 68.868 -0.128 0.000 0.930 528 T HN 0.380 nan 8.240 nan 0.000 0.494 529 V N 3.800 123.691 119.914 -0.039 0.000 3.185 529 V HA 0.662 4.782 4.120 0.000 0.000 0.305 529 V C 0.342 176.471 176.094 0.058 0.000 1.090 529 V CA 0.576 62.910 62.300 0.057 0.000 1.107 529 V CB 1.346 33.268 31.823 0.164 0.000 1.061 529 V HN 1.272 nan 8.190 nan 0.000 0.480 530 S N 0.000 115.752 115.700 0.087 0.000 2.498 530 S HA 0.000 4.470 4.470 0.000 0.000 0.327 530 S CA 0.000 58.249 58.200 0.082 0.000 1.107 530 S CB 0.000 63.233 63.200 0.056 0.000 0.593 530 S HN 0.000 nan 8.310 nan 0.000 0.517