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 2i0i_1_A DATA FIRST_RESID 462 DATA SEQUENCE EPRKVVLHRG STGLGFNIVG GEDGEGIFIS FILAGGPADL SGELRKGDRI DATA SEQUENCE ISVNSVDLRA ASHEQAAAAL KNAGQAVTIV A 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 462 E HA 0.000 nan 4.350 nan 0.000 0.291 462 E C 0.000 176.595 176.600 -0.008 0.000 1.382 462 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 462 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 463 P HA 0.599 nan 4.420 nan 0.000 0.278 463 P C -1.079 176.209 177.300 -0.019 0.000 1.258 463 P CA -0.687 62.403 63.100 -0.017 0.000 0.811 463 P CB 0.717 32.405 31.700 -0.020 0.000 1.063 464 R N 0.233 120.719 120.500 -0.025 0.000 2.778 464 R HA 0.466 4.794 4.340 -0.020 0.000 0.277 464 R C -0.396 175.890 176.300 -0.024 0.000 0.977 464 R CA -0.820 55.267 56.100 -0.023 0.000 0.950 464 R CB 1.596 31.880 30.300 -0.026 0.000 1.165 464 R HN 0.301 nan 8.270 nan 0.000 0.474 465 K N 1.660 122.050 120.400 -0.017 0.000 2.296 465 K HA 0.267 4.575 4.320 -0.020 0.000 0.257 465 K C -1.012 175.583 176.600 -0.009 0.000 1.088 465 K CA -0.355 55.924 56.287 -0.014 0.000 0.980 465 K CB 1.221 33.716 32.500 -0.008 0.000 1.430 465 K HN 0.186 nan 8.250 nan 0.000 0.441 466 V N 3.687 123.593 119.914 -0.014 0.000 2.333 466 V HA 0.155 4.262 4.120 -0.020 0.000 0.274 466 V C 0.195 176.295 176.094 0.009 0.000 1.028 466 V CA -0.963 61.335 62.300 -0.004 0.000 0.851 466 V CB 1.192 33.003 31.823 -0.020 0.000 1.000 466 V HN 0.339 nan 8.190 nan 0.000 0.456 467 V N 7.244 127.173 119.914 0.024 0.000 2.498 467 V HA 0.417 4.525 4.120 -0.020 0.000 0.279 467 V C 0.206 176.334 176.094 0.057 0.000 1.048 467 V CA -0.043 62.268 62.300 0.018 0.000 0.967 467 V CB 1.264 33.105 31.823 0.031 0.000 0.988 467 V HN 0.634 nan 8.190 nan 0.000 0.473 468 L N 4.278 125.503 121.223 0.003 0.000 2.256 468 L HA 0.726 5.054 4.340 -0.020 0.000 0.261 468 L C -1.110 175.687 176.870 -0.121 0.000 1.022 468 L CA -0.976 53.911 54.840 0.078 0.000 0.828 468 L CB 2.135 44.257 42.059 0.105 0.000 1.374 468 L HN 0.633 nan 8.230 nan 0.000 0.436 469 H N -0.571 118.523 119.070 0.040 0.000 3.017 469 H HA 0.331 4.874 4.556 -0.022 0.000 0.340 469 H C -1.042 174.302 175.328 0.027 0.000 1.014 469 H CA -0.845 55.219 56.048 0.027 0.000 1.341 469 H CB 1.308 31.083 29.762 0.021 0.000 1.739 469 H HN 0.374 nan 8.280 nan 0.000 0.506 470 R N 1.857 122.413 120.500 0.094 0.000 2.490 470 R HA 0.702 5.030 4.340 -0.020 0.000 0.278 470 R C -0.002 176.334 176.300 0.059 0.000 1.069 470 R CA -0.609 55.526 56.100 0.059 0.000 1.080 470 R CB 0.957 31.267 30.300 0.017 0.000 1.030 470 R HN 0.593 nan 8.270 nan 0.000 0.491 471 G N -0.225 108.601 108.800 0.042 0.000 3.107 471 G HA2 0.191 4.139 3.960 -0.020 0.000 0.232 471 G HA3 0.191 4.139 3.960 -0.020 0.000 0.232 471 G C 0.236 175.148 174.900 0.020 0.000 1.339 471 G CA -0.462 44.658 45.100 0.034 0.000 1.033 471 G HN 0.633 nan 8.290 nan 0.000 0.567 472 S N -1.380 114.331 115.700 0.017 0.000 2.653 472 S HA -0.036 4.422 4.470 -0.020 0.000 0.233 472 S C 1.434 176.039 174.600 0.009 0.000 0.970 472 S CA 1.464 59.671 58.200 0.011 0.000 0.947 472 S CB -0.454 62.753 63.200 0.011 0.000 0.771 472 S HN 0.916 nan 8.310 nan 0.000 0.538 473 T N -3.541 111.021 114.554 0.012 0.000 3.040 473 T HA 0.594 4.932 4.350 -0.020 0.000 0.266 473 T C 1.197 175.892 174.700 -0.007 0.000 1.005 473 T CA 0.308 62.414 62.100 0.011 0.000 0.906 473 T CB 0.085 68.971 68.868 0.029 0.000 1.082 473 T HN 1.025 nan 8.240 nan 0.000 0.531 474 G N 2.261 111.052 108.800 -0.014 0.000 2.498 474 G HA2 -0.238 3.709 3.960 -0.020 0.000 0.251 474 G HA3 -0.238 3.709 3.960 -0.020 0.000 0.251 474 G C 0.354 175.234 174.900 -0.033 0.000 1.170 474 G CA -0.043 45.032 45.100 -0.043 0.000 0.944 474 G HN 0.457 nan 8.290 nan 0.000 0.567 475 L N 1.748 122.911 121.223 -0.099 0.000 2.477 475 L HA 0.442 4.770 4.340 -0.020 0.000 0.220 475 L C 2.147 179.050 176.870 0.055 0.000 1.106 475 L CA 1.006 55.830 54.840 -0.026 0.000 0.851 475 L CB -0.118 41.895 42.059 -0.077 0.000 0.994 475 L HN 2.191 nan 8.230 nan 0.000 0.462 476 G N 1.063 109.842 108.800 -0.034 0.000 2.165 476 G HA2 -0.273 3.675 3.960 -0.020 0.000 0.226 476 G HA3 -0.273 3.675 3.960 -0.020 0.000 0.226 476 G C -0.146 174.896 174.900 0.237 0.000 1.035 476 G CA 0.113 45.272 45.100 0.097 0.000 0.744 476 G HN 0.333 nan 8.290 nan 0.000 0.501 477 F N -1.596 118.430 119.950 0.127 0.000 2.665 477 F HA 0.666 5.199 4.527 0.009 0.000 0.308 477 F C -0.620 175.284 175.800 0.174 0.000 1.112 477 F CA -1.912 56.191 58.000 0.171 0.000 0.972 477 F CB 0.450 39.506 39.000 0.093 0.000 1.295 477 F HN 0.021 nan 8.300 nan 0.000 0.440 478 N N 1.920 120.890 118.700 0.449 0.000 2.458 478 N HA 0.797 5.525 4.740 -0.020 0.000 0.271 478 N C -1.068 174.654 175.510 0.353 0.000 1.210 478 N CA -0.857 52.356 53.050 0.272 0.000 0.978 478 N CB 2.177 40.780 38.487 0.193 0.000 1.206 478 N HN 0.736 nan 8.380 nan 0.000 0.536 479 I N -2.515 118.188 120.570 0.222 0.000 2.969 479 I HA 0.741 4.899 4.170 -0.020 0.000 0.307 479 I C -0.815 175.352 176.117 0.083 0.000 1.149 479 I CA -1.088 60.306 61.300 0.157 0.000 1.008 479 I CB 1.929 39.969 38.000 0.066 0.000 1.232 479 I HN 0.259 nan 8.210 nan 0.000 0.435 480 V N 0.394 120.341 119.914 0.054 0.000 3.147 480 V HA 1.074 5.182 4.120 -0.020 0.000 0.306 480 V C 0.081 176.217 176.094 0.070 0.000 1.209 480 V CA 0.144 62.502 62.300 0.098 0.000 1.023 480 V CB 0.689 32.621 31.823 0.181 0.000 1.059 480 V HN 1.891 nan 8.190 nan 0.000 0.435 481 G N 0.622 109.490 108.800 0.114 0.000 2.416 481 G HA2 0.430 4.378 3.960 -0.020 0.000 0.203 481 G HA3 0.430 4.378 3.960 -0.020 0.000 0.203 481 G C 0.993 175.921 174.900 0.046 0.000 1.227 481 G CA 0.733 45.912 45.100 0.131 0.000 1.041 481 G HN 2.648 nan 8.290 nan 0.000 0.546 482 G N -0.907 107.903 108.800 0.016 0.000 2.343 482 G HA2 -0.337 3.611 3.960 -0.020 0.000 0.264 482 G HA3 -0.337 3.611 3.960 -0.020 0.000 0.264 482 G C 1.064 176.013 174.900 0.082 0.000 0.989 482 G CA 1.677 46.788 45.100 0.018 0.000 0.627 482 G HN 1.354 nan 8.290 nan 0.000 0.549 483 E N 0.419 120.691 120.200 0.121 0.000 2.510 483 E HA -0.005 4.333 4.350 -0.020 0.000 0.202 483 E C 0.787 177.433 176.600 0.077 0.000 1.072 483 E CA 1.165 57.634 56.400 0.116 0.000 0.883 483 E CB 0.063 29.840 29.700 0.128 0.000 0.818 483 E HN 0.649 nan 8.360 nan 0.000 0.548 484 D N -1.868 118.572 120.400 0.067 0.000 3.603 484 D HA 0.027 4.655 4.640 -0.020 0.000 0.284 484 D C 0.666 176.992 176.300 0.044 0.000 1.200 484 D CA 0.658 54.688 54.000 0.051 0.000 0.850 484 D CB 0.013 40.844 40.800 0.050 0.000 1.770 484 D HN 0.202 nan 8.370 nan 0.000 0.383 485 G N 2.148 110.971 108.800 0.039 0.000 2.179 485 G HA2 -0.333 3.615 3.960 -0.020 0.000 0.260 485 G HA3 -0.333 3.615 3.960 -0.020 0.000 0.260 485 G C 0.849 175.770 174.900 0.035 0.000 0.977 485 G CA 0.763 45.878 45.100 0.026 0.000 0.641 485 G HN 0.407 nan 8.290 nan 0.000 0.533 486 E N 1.317 121.557 120.200 0.066 0.000 2.511 486 E HA 0.378 4.716 4.350 -0.020 0.000 0.196 486 E C 1.258 177.939 176.600 0.135 0.000 1.066 486 E CA 1.250 57.721 56.400 0.118 0.000 0.871 486 E CB -0.625 29.168 29.700 0.155 0.000 0.863 486 E HN 2.115 nan 8.360 nan 0.000 0.520 487 G N 1.004 109.806 108.800 0.004 0.000 2.707 487 G HA2 -0.122 3.826 3.960 -0.020 0.000 0.686 487 G HA3 -0.122 3.826 3.960 -0.020 0.000 0.686 487 G C -0.665 174.023 174.900 -0.354 0.000 1.315 487 G CA -0.303 44.673 45.100 -0.206 0.000 0.832 487 G HN 0.132 nan 8.290 nan 0.000 0.573 488 I N 0.254 120.493 120.570 -0.551 0.000 2.392 488 I HA 0.691 4.849 4.170 -0.020 0.000 0.295 488 I C -0.088 175.576 176.117 -0.755 0.000 0.985 488 I CA -0.664 60.362 61.300 -0.457 0.000 1.221 488 I CB 0.898 38.740 38.000 -0.264 0.000 1.366 488 I HN 0.390 nan 8.210 nan 0.000 0.467 489 F N 4.901 124.836 119.950 -0.024 0.000 2.556 489 F HA 0.455 4.959 4.527 -0.038 0.000 0.314 489 F C 0.155 175.966 175.800 0.017 0.000 1.106 489 F CA -1.061 56.932 58.000 -0.012 0.000 0.911 489 F CB 1.395 40.392 39.000 -0.004 0.000 1.190 489 F HN 0.107 nan 8.300 nan 0.000 0.448 490 I N 1.729 122.388 120.570 0.149 0.000 2.742 490 I HA -0.063 4.095 4.170 -0.020 0.000 0.287 490 I C 1.267 177.499 176.117 0.192 0.000 1.186 490 I CA 0.774 62.143 61.300 0.116 0.000 1.417 490 I CB 0.570 38.542 38.000 -0.047 0.000 1.377 490 I HN 0.707 nan 8.210 nan 0.000 0.556 491 S N 6.157 122.008 115.700 0.253 0.000 2.517 491 S HA 0.300 4.758 4.470 -0.020 0.000 0.214 491 S C -0.171 174.632 174.600 0.339 0.000 0.991 491 S CA -0.156 58.189 58.200 0.243 0.000 0.906 491 S CB -0.080 63.249 63.200 0.214 0.000 0.789 491 S HN 0.517 nan 8.310 nan 0.000 0.513 492 F N 0.502 120.528 119.950 0.126 0.000 2.780 492 F HA 0.347 4.867 4.527 -0.011 0.000 0.320 492 F C -2.511 173.374 175.800 0.143 0.000 1.118 492 F CA -1.293 56.770 58.000 0.105 0.000 0.964 492 F CB 0.159 39.211 39.000 0.086 0.000 1.249 492 F HN -0.183 nan 8.300 nan 0.000 0.455 493 I N 5.123 125.350 120.570 -0.571 0.000 2.412 493 I HA 0.429 4.587 4.170 -0.020 0.000 0.296 493 I C -0.762 174.900 176.117 -0.758 0.000 0.987 493 I CA -0.877 60.188 61.300 -0.391 0.000 1.180 493 I CB 1.431 39.290 38.000 -0.235 0.000 1.340 493 I HN 0.670 nan 8.210 nan 0.000 0.455 494 L N 5.990 127.115 121.223 -0.164 0.000 2.265 494 L HA 0.521 4.849 4.340 -0.020 0.000 0.288 494 L C 0.565 177.414 176.870 -0.035 0.000 1.058 494 L CA -0.140 54.700 54.840 -0.001 0.000 0.809 494 L CB 0.977 43.148 42.059 0.186 0.000 1.179 494 L HN 0.717 nan 8.230 nan 0.000 0.429 495 A N 4.217 127.012 122.820 -0.042 0.000 2.537 495 A HA 0.451 4.759 4.320 -0.020 0.000 0.260 495 A C 1.367 178.958 177.584 0.012 0.000 1.082 495 A CA 0.662 52.686 52.037 -0.022 0.000 0.765 495 A CB -0.884 18.112 19.000 -0.006 0.000 1.019 495 A HN 1.711 nan 8.150 nan 0.000 0.507 496 G N 2.004 110.808 108.800 0.008 0.000 2.254 496 G HA2 -0.032 3.916 3.960 -0.020 0.000 0.225 496 G HA3 -0.032 3.916 3.960 -0.020 0.000 0.225 496 G C 1.046 175.963 174.900 0.029 0.000 1.003 496 G CA 0.305 45.416 45.100 0.018 0.000 0.622 496 G HN 1.946 nan 8.290 nan 0.000 0.507 497 G N 0.829 109.653 108.800 0.040 0.000 2.699 497 G HA2 0.452 4.400 3.960 -0.020 0.000 0.246 497 G HA3 0.452 4.400 3.960 -0.020 0.000 0.246 497 G C -0.506 174.435 174.900 0.068 0.000 1.219 497 G CA 0.146 45.282 45.100 0.060 0.000 0.866 497 G HN 0.190 nan 8.290 nan 0.000 0.572 498 P HA -0.090 nan 4.420 nan 0.000 0.216 498 P C 2.010 179.379 177.300 0.114 0.000 1.150 498 P CA 2.010 65.173 63.100 0.104 0.000 0.837 498 P CB 0.171 31.948 31.700 0.128 0.000 0.786 499 A N -0.035 122.880 122.820 0.158 0.000 1.841 499 A HA -0.236 4.072 4.320 -0.020 0.000 0.214 499 A C 2.316 179.932 177.584 0.053 0.000 1.195 499 A CA 1.983 54.105 52.037 0.142 0.000 0.611 499 A CB -1.644 17.525 19.000 0.280 0.000 0.835 499 A HN 0.135 nan 8.150 nan 0.000 0.443 500 D N 0.394 120.819 120.400 0.043 0.000 2.127 500 D HA -0.190 4.438 4.640 -0.020 0.000 0.190 500 D C 1.897 178.197 176.300 0.001 0.000 1.000 500 D CA 1.853 55.852 54.000 -0.002 0.000 0.839 500 D CB -0.358 40.434 40.800 -0.013 0.000 0.955 500 D HN 0.404 nan 8.370 nan 0.000 0.446 501 L N 0.367 121.600 121.223 0.016 0.000 2.187 501 L HA -0.147 4.181 4.340 -0.020 0.000 0.213 501 L C 2.635 179.512 176.870 0.012 0.000 1.100 501 L CA 0.833 55.681 54.840 0.012 0.000 0.765 501 L CB -0.364 41.706 42.059 0.019 0.000 0.904 501 L HN -0.018 nan 8.230 nan 0.000 0.437 502 S N -0.236 115.476 115.700 0.019 0.000 2.489 502 S HA 0.030 4.488 4.470 -0.020 0.000 0.228 502 S C 1.623 176.223 174.600 -0.001 0.000 0.995 502 S CA 0.671 58.880 58.200 0.015 0.000 0.934 502 S CB -0.079 63.136 63.200 0.026 0.000 0.771 502 S HN 0.658 nan 8.310 nan 0.000 0.522 503 G N 1.668 110.462 108.800 -0.010 0.000 2.337 503 G HA2 -0.290 3.658 3.960 -0.020 0.000 0.290 503 G HA3 -0.290 3.658 3.960 -0.020 0.000 0.290 503 G C 0.320 175.206 174.900 -0.023 0.000 1.003 503 G CA 0.748 45.837 45.100 -0.019 0.000 0.825 503 G HN 0.575 nan 8.290 nan 0.000 0.509 504 E N -1.224 118.959 120.200 -0.028 0.000 2.660 504 E HA 0.351 4.689 4.350 -0.020 0.000 0.216 504 E C 0.247 176.812 176.600 -0.058 0.000 0.986 504 E CA -0.067 56.312 56.400 -0.034 0.000 1.037 504 E CB 0.508 30.194 29.700 -0.024 0.000 1.041 504 E HN 0.478 nan 8.360 nan 0.000 0.480 505 L N 1.502 122.680 121.223 -0.075 0.000 2.493 505 L HA 0.495 4.823 4.340 -0.020 0.000 0.265 505 L C -0.549 176.258 176.870 -0.104 0.000 0.954 505 L CA -0.855 53.913 54.840 -0.120 0.000 0.844 505 L CB 1.987 43.922 42.059 -0.208 0.000 1.302 505 L HN -0.033 nan 8.230 nan 0.000 0.405 506 R N 1.087 121.534 120.500 -0.088 0.000 2.867 506 R HA 0.522 4.850 4.340 -0.020 0.000 0.268 506 R C -0.887 175.388 176.300 -0.043 0.000 1.014 506 R CA -1.143 54.919 56.100 -0.064 0.000 0.946 506 R CB 1.880 32.154 30.300 -0.044 0.000 1.208 506 R HN 0.342 nan 8.270 nan 0.000 0.477 507 K N 0.394 120.780 120.400 -0.023 0.000 2.437 507 K HA 0.036 4.344 4.320 -0.020 0.000 0.277 507 K C 0.382 176.999 176.600 0.027 0.000 1.073 507 K CA 1.833 58.133 56.287 0.022 0.000 1.105 507 K CB -0.135 32.384 32.500 0.031 0.000 0.881 507 K HN 0.889 nan 8.250 nan 0.000 0.475 508 G N 3.460 112.296 108.800 0.059 0.000 2.428 508 G HA2 -0.204 3.744 3.960 -0.020 0.000 0.199 508 G HA3 -0.204 3.744 3.960 -0.020 0.000 0.199 508 G C -0.504 174.480 174.900 0.140 0.000 1.005 508 G CA -0.186 44.952 45.100 0.063 0.000 0.671 508 G HN 0.692 nan 8.290 nan 0.000 0.485 509 D N 0.931 121.379 120.400 0.080 0.000 2.472 509 D HA 0.438 5.066 4.640 -0.020 0.000 0.237 509 D C 0.765 177.137 176.300 0.119 0.000 1.141 509 D CA 0.315 54.352 54.000 0.063 0.000 0.875 509 D CB 0.589 41.359 40.800 -0.050 0.000 1.192 509 D HN 0.488 nan 8.370 nan 0.000 0.450 510 R N 2.083 122.626 120.500 0.073 0.000 2.407 510 R HA 0.441 4.769 4.340 -0.020 0.000 0.303 510 R C -0.594 175.581 176.300 -0.208 0.000 0.981 510 R CA -0.700 55.291 56.100 -0.183 0.000 0.905 510 R CB 0.616 30.769 30.300 -0.244 0.000 1.099 510 R HN 0.442 nan 8.270 nan 0.000 0.459 511 I N 6.005 126.411 120.570 -0.274 0.000 2.337 511 I HA 0.051 4.208 4.170 -0.020 0.000 0.291 511 I C 0.641 176.658 176.117 -0.167 0.000 1.046 511 I CA -0.206 60.988 61.300 -0.177 0.000 1.324 511 I CB 1.205 39.131 38.000 -0.123 0.000 1.409 511 I HN 0.705 nan 8.210 nan 0.000 0.494 512 I N 4.056 124.557 120.570 -0.115 0.000 2.585 512 I HA -0.019 4.139 4.170 -0.020 0.000 0.254 512 I C 0.833 176.909 176.117 -0.067 0.000 1.129 512 I CA 0.787 62.033 61.300 -0.091 0.000 1.455 512 I CB -0.055 37.905 38.000 -0.066 0.000 1.111 512 I HN 0.704 nan 8.210 nan 0.000 0.433 513 S N -1.258 114.410 115.700 -0.053 0.000 2.565 513 S HA 0.660 5.118 4.470 -0.020 0.000 0.274 513 S C -1.127 173.460 174.600 -0.022 0.000 1.144 513 S CA -0.950 57.229 58.200 -0.035 0.000 0.849 513 S CB 1.278 64.461 63.200 -0.029 0.000 1.103 513 S HN -0.203 nan 8.310 nan 0.000 0.455 514 V N 2.579 122.485 119.914 -0.012 0.000 2.555 514 V HA 0.536 4.644 4.120 -0.020 0.000 0.302 514 V C 0.023 176.112 176.094 -0.008 0.000 1.038 514 V CA -0.974 61.325 62.300 -0.001 0.000 0.887 514 V CB 1.333 33.162 31.823 0.010 0.000 0.991 514 V HN 1.057 nan 8.190 nan 0.000 0.434 515 N N 3.012 121.707 118.700 -0.010 0.000 2.722 515 N HA -0.244 4.484 4.740 -0.020 0.000 0.274 515 N C 1.122 176.624 175.510 -0.012 0.000 0.987 515 N CA 1.250 54.292 53.050 -0.013 0.000 0.817 515 N CB -0.544 37.934 38.487 -0.015 0.000 0.921 515 N HN 1.145 nan 8.380 nan 0.000 0.565 516 S N -2.661 113.031 115.700 -0.013 0.000 2.829 516 S HA -0.249 4.209 4.470 -0.020 0.000 0.267 516 S C 0.130 174.722 174.600 -0.013 0.000 1.293 516 S CA 1.357 59.550 58.200 -0.012 0.000 1.375 516 S CB -1.071 62.123 63.200 -0.010 0.000 1.700 516 S HN 0.311 nan 8.310 nan 0.000 0.668 517 V N 2.928 122.834 119.914 -0.013 0.000 2.406 517 V HA 0.412 4.520 4.120 -0.020 0.000 0.272 517 V C 0.377 176.460 176.094 -0.018 0.000 1.043 517 V CA -0.089 62.203 62.300 -0.013 0.000 0.915 517 V CB 1.251 33.067 31.823 -0.011 0.000 0.988 517 V HN 0.544 nan 8.190 nan 0.000 0.466 518 D N 4.619 125.008 120.400 -0.019 0.000 2.424 518 D HA 0.166 4.794 4.640 -0.020 0.000 0.244 518 D C 0.372 176.653 176.300 -0.032 0.000 1.134 518 D CA 0.281 54.266 54.000 -0.026 0.000 0.881 518 D CB 0.774 41.560 40.800 -0.023 0.000 1.191 518 D HN 0.453 nan 8.370 nan 0.000 0.445 519 L N 3.324 124.519 121.223 -0.047 0.000 3.358 519 L HA 0.299 4.627 4.340 -0.020 0.000 0.301 519 L C 1.689 178.507 176.870 -0.086 0.000 1.276 519 L CA -0.398 54.406 54.840 -0.060 0.000 1.028 519 L CB 0.117 42.137 42.059 -0.065 0.000 1.421 519 L HN 0.289 nan 8.230 nan 0.000 0.604 520 R N 1.317 121.772 120.500 -0.074 0.000 2.066 520 R HA -0.014 4.314 4.340 -0.020 0.000 0.232 520 R C 2.243 178.503 176.300 -0.067 0.000 1.131 520 R CA 1.814 57.864 56.100 -0.084 0.000 0.955 520 R CB -0.119 30.148 30.300 -0.055 0.000 0.851 520 R HN 0.371 nan 8.270 nan 0.000 0.432 521 A N 0.386 123.181 122.820 -0.041 0.000 2.220 521 A HA 0.428 4.736 4.320 -0.020 0.000 0.211 521 A C 0.876 178.447 177.584 -0.021 0.000 1.176 521 A CA 0.191 52.214 52.037 -0.024 0.000 0.834 521 A CB -0.058 18.934 19.000 -0.012 0.000 0.868 521 A HN 0.324 nan 8.150 nan 0.000 0.488 522 A N 1.041 123.841 122.820 -0.032 0.000 2.613 522 A HA 0.381 4.689 4.320 -0.020 0.000 0.230 522 A C 1.053 178.628 177.584 -0.015 0.000 1.051 522 A CA 0.572 52.595 52.037 -0.024 0.000 0.754 522 A CB -0.227 18.753 19.000 -0.035 0.000 0.979 522 A HN 1.139 nan 8.150 nan 0.000 0.510 523 S N 0.435 116.140 115.700 0.009 0.000 2.686 523 S HA 0.316 4.774 4.470 -0.020 0.000 0.270 523 S C 0.932 175.569 174.600 0.062 0.000 1.194 523 S CA 0.515 58.739 58.200 0.040 0.000 0.990 523 S CB 0.351 63.581 63.200 0.050 0.000 1.029 523 S HN 0.853 nan 8.310 nan 0.000 0.560 524 H N 0.264 119.342 119.070 0.012 0.000 2.253 524 H HA -0.091 4.455 4.556 -0.017 0.000 0.296 524 H C 2.155 177.488 175.328 0.009 0.000 1.067 524 H CA 2.188 58.246 56.048 0.016 0.000 1.245 524 H CB -0.220 29.555 29.762 0.022 0.000 1.364 524 H HN 0.863 nan 8.280 nan 0.000 0.494 525 E N 0.143 120.480 120.200 0.229 0.000 2.219 525 E HA -0.271 4.067 4.350 -0.020 0.000 0.198 525 E C 2.122 178.769 176.600 0.078 0.000 0.998 525 E CA 1.349 57.825 56.400 0.126 0.000 0.818 525 E CB 0.007 29.741 29.700 0.058 0.000 0.741 525 E HN 0.651 nan 8.360 nan 0.000 0.477 526 Q N -0.654 119.183 119.800 0.061 0.000 2.119 526 Q HA -0.133 4.195 4.340 -0.020 0.000 0.201 526 Q C 2.058 178.068 176.000 0.016 0.000 0.972 526 Q CA 1.336 57.156 55.803 0.029 0.000 0.847 526 Q CB -0.018 28.731 28.738 0.018 0.000 0.903 526 Q HN 0.301 nan 8.270 nan 0.000 0.433 527 A N 0.717 123.542 122.820 0.009 0.000 1.903 527 A HA 0.053 4.361 4.320 -0.020 0.000 0.213 527 A C 2.268 179.859 177.584 0.012 0.000 1.185 527 A CA 1.101 53.132 52.037 -0.010 0.000 0.628 527 A CB -0.671 18.293 19.000 -0.060 0.000 0.830 527 A HN 0.363 nan 8.150 nan 0.000 0.446 528 A N 0.376 123.223 122.820 0.044 0.000 1.869 528 A HA -0.007 4.301 4.320 -0.020 0.000 0.218 528 A C 2.540 180.138 177.584 0.024 0.000 1.203 528 A CA 2.760 54.831 52.037 0.058 0.000 0.638 528 A CB -1.253 17.826 19.000 0.133 0.000 0.831 528 A HN 1.134 nan 8.150 nan 0.000 0.450 529 A N -0.527 122.308 122.820 0.026 0.000 1.877 529 A HA 0.160 4.468 4.320 -0.020 0.000 0.216 529 A C 2.560 180.146 177.584 0.003 0.000 1.186 529 A CA 2.360 54.403 52.037 0.011 0.000 0.620 529 A CB -1.171 17.836 19.000 0.012 0.000 0.822 529 A HN 1.217 nan 8.150 nan 0.000 0.443 530 A N -0.185 122.638 122.820 0.005 0.000 1.883 530 A HA -0.122 4.186 4.320 -0.020 0.000 0.217 530 A C 2.205 179.789 177.584 0.000 0.000 1.186 530 A CA 1.662 53.700 52.037 0.001 0.000 0.624 530 A CB -0.706 18.294 19.000 0.001 0.000 0.822 530 A HN 0.484 nan 8.150 nan 0.000 0.444 531 L N -0.821 120.403 121.223 0.003 0.000 2.046 531 L HA -0.212 4.116 4.340 -0.020 0.000 0.208 531 L C 2.663 179.519 176.870 -0.024 0.000 1.077 531 L CA 1.965 56.804 54.840 -0.001 0.000 0.747 531 L CB -0.431 41.623 42.059 -0.007 0.000 0.896 531 L HN 0.489 nan 8.230 nan 0.000 0.432 532 K N 0.272 120.657 120.400 -0.026 0.000 2.103 532 K HA -0.156 4.152 4.320 -0.020 0.000 0.207 532 K C 0.871 177.459 176.600 -0.021 0.000 1.048 532 K CA 1.493 57.763 56.287 -0.029 0.000 0.930 532 K CB 0.117 32.605 32.500 -0.020 0.000 0.716 532 K HN 0.360 nan 8.250 nan 0.000 0.444 533 N N -0.186 118.505 118.700 -0.014 0.000 2.328 533 N HA 0.098 4.826 4.740 -0.020 0.000 0.247 533 N C 0.197 175.699 175.510 -0.012 0.000 1.165 533 N CA 0.260 53.302 53.050 -0.012 0.000 0.873 533 N CB 1.338 39.820 38.487 -0.008 0.000 1.125 533 N HN 0.133 nan 8.380 nan 0.000 0.513 534 A N 0.654 123.466 122.820 -0.014 0.000 2.248 534 A HA 0.361 4.669 4.320 -0.020 0.000 0.210 534 A C 1.334 178.904 177.584 -0.023 0.000 1.174 534 A CA 0.908 52.935 52.037 -0.015 0.000 0.750 534 A CB -0.389 18.605 19.000 -0.011 0.000 0.780 534 A HN 0.442 nan 8.150 nan 0.000 0.478 535 G N -1.867 106.919 108.800 -0.022 0.000 2.526 535 G HA2 -0.117 3.831 3.960 -0.020 0.000 0.250 535 G HA3 -0.117 3.831 3.960 -0.020 0.000 0.250 535 G C 0.065 174.947 174.900 -0.030 0.000 1.289 535 G CA 0.081 45.166 45.100 -0.024 0.000 0.947 535 G HN 0.099 nan 8.290 nan 0.000 0.517 536 Q N -0.527 119.254 119.800 -0.032 0.000 2.402 536 Q HA 0.428 4.756 4.340 -0.020 0.000 0.206 536 Q C 1.527 177.464 176.000 -0.105 0.000 0.919 536 Q CA 1.278 57.065 55.803 -0.027 0.000 0.923 536 Q CB 0.707 29.453 28.738 0.012 0.000 1.048 536 Q HN 1.441 nan 8.270 nan 0.000 0.515 537 A N 1.158 123.890 122.820 -0.148 0.000 2.801 537 A HA 0.472 4.780 4.320 -0.020 0.000 0.344 537 A C -0.349 177.119 177.584 -0.194 0.000 1.322 537 A CA -0.452 51.404 52.037 -0.302 0.000 0.913 537 A CB 0.300 19.178 19.000 -0.204 0.000 1.140 537 A HN -0.031 nan 8.150 nan 0.000 0.487 538 V N 2.344 122.154 119.914 -0.174 0.000 2.405 538 V HA 0.188 4.296 4.120 -0.020 0.000 0.264 538 V C 0.566 176.625 176.094 -0.059 0.000 1.048 538 V CA 0.080 62.334 62.300 -0.077 0.000 0.966 538 V CB 0.733 32.543 31.823 -0.023 0.000 1.015 538 V HN 0.705 nan 8.190 nan 0.000 0.477 539 T N 7.240 121.769 114.554 -0.041 0.000 2.747 539 T HA 0.427 4.765 4.350 -0.020 0.000 0.301 539 T C -0.023 174.672 174.700 -0.009 0.000 0.952 539 T CA -0.099 61.986 62.100 -0.025 0.000 0.983 539 T CB -0.050 68.803 68.868 -0.024 0.000 0.930 539 T HN 0.265 nan 8.240 nan 0.000 0.494 540 I N 3.865 124.433 120.570 -0.002 0.000 2.392 540 I HA 0.413 4.571 4.170 -0.020 0.000 0.295 540 I C 0.034 176.136 176.117 -0.026 0.000 0.985 540 I CA -0.898 60.399 61.300 -0.006 0.000 1.221 540 I CB 1.795 39.795 38.000 0.000 0.000 1.366 540 I HN 0.250 nan 8.210 nan 0.000 0.467 541 V N 5.749 125.642 119.914 -0.034 0.000 2.407 541 V HA 0.791 4.899 4.120 -0.020 0.000 0.291 541 V C 0.158 176.217 176.094 -0.058 0.000 1.018 541 V CA -0.305 61.971 62.300 -0.040 0.000 0.842 541 V CB 1.486 33.289 31.823 -0.032 0.000 0.996 541 V HN 0.957 nan 8.190 nan 0.000 0.426 542 A N 0.000 122.782 122.820 -0.063 0.000 0.000 542 A HA 0.000 4.308 4.320 -0.020 0.000 0.000 542 A CA 0.000 51.992 52.037 -0.075 0.000 0.000 542 A CB 0.000 18.936 19.000 -0.107 0.000 0.000 542 A HN 0.000 nan 8.150 nan 0.000 0.000