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 1j2x_1_A DATA FIRST_RESID 445 DATA SEQUENCE GPLXXXDVQV TEDAVRRYLT RKPMTTKDLL KKFQTKKTGL SSEQTVNVLA DATA SEQUENCE QILKRLNPER KMINDKMHFS LKE 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 445 G HA2 0.000 nan 3.960 nan 0.000 0.000 445 G HA3 0.000 3.946 3.960 -0.023 0.000 0.000 445 G C 0.000 174.902 174.900 0.003 0.000 0.000 445 G CA 0.000 45.102 45.100 0.003 0.000 0.000 446 P HA 0.553 nan 4.420 nan 0.000 0.273 446 P C 0.624 177.926 177.300 0.003 0.000 1.252 446 P CA -0.428 62.673 63.100 0.003 0.000 0.809 446 P CB 0.304 32.005 31.700 0.002 0.000 1.017 452 V N 2.799 122.754 119.914 0.068 0.000 2.387 452 V HA 0.370 4.476 4.120 -0.023 0.000 0.260 452 V C -0.352 175.834 176.094 0.153 0.000 1.054 452 V CA 0.434 62.801 62.300 0.112 0.000 0.967 452 V CB -0.041 31.836 31.823 0.090 0.000 1.036 452 V HN 0.348 nan 8.190 nan 0.000 0.481 453 Q N 3.682 123.601 119.800 0.197 0.000 2.372 453 Q HA 0.695 5.021 4.340 -0.023 0.000 0.273 453 Q C -1.386 174.728 176.000 0.190 0.000 1.078 453 Q CA -1.045 54.852 55.803 0.157 0.000 0.806 453 Q CB 2.389 31.176 28.738 0.080 0.000 1.332 453 Q HN 0.300 nan 8.270 nan 0.000 0.435 454 V N 2.794 122.711 119.914 0.005 0.000 2.352 454 V HA 0.290 4.396 4.120 -0.023 0.000 0.253 454 V C 0.111 176.073 176.094 -0.221 0.000 1.083 454 V CA 0.172 62.266 62.300 -0.345 0.000 0.993 454 V CB -0.361 31.192 31.823 -0.450 0.000 1.111 454 V HN 0.931 nan 8.190 nan 0.000 0.490 455 T N -0.149 114.317 114.554 -0.146 0.000 2.916 455 T HA 0.422 4.758 4.350 -0.023 0.000 0.292 455 T C 0.760 175.420 174.700 -0.066 0.000 1.055 455 T CA -0.523 61.533 62.100 -0.074 0.000 1.009 455 T CB 2.285 71.151 68.868 -0.004 0.000 1.118 455 T HN 0.542 nan 8.240 nan 0.000 0.497 456 E N 0.430 120.597 120.200 -0.056 0.000 2.153 456 E HA -0.219 4.118 4.350 -0.023 0.000 0.194 456 E C 1.354 177.952 176.600 -0.004 0.000 0.988 456 E CA 1.685 58.061 56.400 -0.040 0.000 0.811 456 E CB -0.156 29.519 29.700 -0.041 0.000 0.746 456 E HN 0.813 nan 8.360 nan 0.000 0.466 457 D N 0.063 120.463 120.400 0.000 0.000 2.104 457 D HA -0.173 4.454 4.640 -0.023 0.000 0.194 457 D C 1.877 178.187 176.300 0.016 0.000 0.994 457 D CA 1.984 55.987 54.000 0.004 0.000 0.830 457 D CB -0.205 40.593 40.800 -0.002 0.000 0.959 457 D HN 0.278 nan 8.370 nan 0.000 0.452 458 A N -0.140 122.717 122.820 0.062 0.000 1.877 458 A HA -0.093 4.214 4.320 -0.023 0.000 0.216 458 A C 2.560 180.281 177.584 0.227 0.000 1.186 458 A CA 1.673 53.776 52.037 0.110 0.000 0.620 458 A CB -0.902 18.298 19.000 0.334 0.000 0.822 458 A HN 0.225 nan 8.150 nan 0.000 0.443 459 V N 0.282 120.372 119.914 0.293 0.000 2.295 459 V HA -0.282 3.824 4.120 -0.023 0.000 0.246 459 V C 2.674 178.882 176.094 0.191 0.000 1.049 459 V CA 2.364 64.853 62.300 0.315 0.000 1.024 459 V CB -0.858 31.030 31.823 0.108 0.000 0.648 459 V HN 0.707 nan 8.190 nan 0.000 0.447 460 R N 0.129 120.682 120.500 0.088 0.000 2.091 460 R HA -0.192 4.134 4.340 -0.023 0.000 0.238 460 R C 2.522 178.852 176.300 0.050 0.000 1.136 460 R CA 1.813 57.946 56.100 0.054 0.000 0.959 460 R CB -0.230 30.083 30.300 0.021 0.000 0.856 460 R HN 0.440 nan 8.270 nan 0.000 0.437 461 R N -0.944 119.557 120.500 0.000 0.000 2.081 461 R HA -0.158 4.169 4.340 -0.023 0.000 0.235 461 R C 2.201 178.484 176.300 -0.029 0.000 1.131 461 R CA 1.719 57.780 56.100 -0.065 0.000 0.960 461 R CB -0.423 29.770 30.300 -0.178 0.000 0.856 461 R HN 0.302 nan 8.270 nan 0.000 0.436 462 Y N 0.939 121.274 120.300 0.059 0.000 2.163 462 Y HA -0.117 4.421 4.550 -0.020 0.000 0.288 462 Y C 2.188 178.126 175.900 0.063 0.000 1.136 462 Y CA 1.006 59.138 58.100 0.053 0.000 1.147 462 Y CB -0.389 38.109 38.460 0.064 0.000 0.987 462 Y HN -0.023 nan 8.280 nan 0.000 0.509 463 L N -1.176 120.193 121.223 0.242 0.000 2.275 463 L HA -0.161 4.165 4.340 -0.023 0.000 0.215 463 L C 1.986 178.932 176.870 0.127 0.000 1.119 463 L CA 1.284 56.230 54.840 0.177 0.000 0.790 463 L CB -0.683 41.468 42.059 0.153 0.000 0.919 463 L HN 0.215 nan 8.230 nan 0.000 0.443 464 T N -1.018 113.595 114.554 0.099 0.000 2.942 464 T HA -0.063 4.273 4.350 -0.023 0.000 0.265 464 T C 2.067 176.806 174.700 0.064 0.000 1.062 464 T CA 0.743 62.882 62.100 0.066 0.000 1.139 464 T CB 0.018 68.910 68.868 0.040 0.000 0.883 464 T HN 0.258 nan 8.240 nan 0.000 0.468 465 R N 1.260 121.806 120.500 0.078 0.000 2.075 465 R HA 0.027 4.353 4.340 -0.023 0.000 0.232 465 R C 0.311 176.657 176.300 0.077 0.000 1.126 465 R CA 1.004 57.147 56.100 0.073 0.000 0.963 465 R CB 0.058 30.412 30.300 0.090 0.000 0.858 465 R HN 0.445 nan 8.270 nan 0.000 0.435 466 K N -1.490 118.971 120.400 0.101 0.000 2.610 466 K HA 0.324 4.631 4.320 -0.023 0.000 0.278 466 K C -3.153 173.521 176.600 0.122 0.000 0.964 466 K CA -1.765 54.577 56.287 0.091 0.000 0.859 466 K CB 1.468 34.017 32.500 0.080 0.000 1.434 466 K HN -0.317 nan 8.250 nan 0.000 0.410 467 P HA 0.104 nan 4.420 nan 0.000 0.265 467 P C -1.075 176.390 177.300 0.274 0.000 1.193 467 P CA 0.180 63.384 63.100 0.174 0.000 0.765 467 P CB 0.412 32.162 31.700 0.083 0.000 0.823 468 M N 1.196 120.961 119.600 0.276 0.000 2.433 468 M HA 0.306 4.773 4.480 -0.023 0.000 0.290 468 M C 0.335 176.660 176.300 0.041 0.000 1.173 468 M CA -0.585 54.818 55.300 0.173 0.000 0.905 468 M CB 2.546 35.219 32.600 0.122 0.000 1.692 468 M HN 0.265 nan 8.290 nan 0.000 0.462 469 T N -2.598 111.819 114.554 -0.228 0.000 2.770 469 T HA 0.246 4.582 4.350 -0.023 0.000 0.281 469 T C 1.319 176.029 174.700 0.017 0.000 0.981 469 T CA 0.068 62.010 62.100 -0.263 0.000 0.955 469 T CB 0.681 69.308 68.868 -0.402 0.000 1.060 469 T HN 0.856 nan 8.240 nan 0.000 0.531 470 T N -1.564 113.032 114.554 0.071 0.000 2.746 470 T HA -0.136 4.201 4.350 -0.023 0.000 0.267 470 T C 1.821 176.555 174.700 0.057 0.000 1.039 470 T CA 1.255 63.443 62.100 0.147 0.000 1.142 470 T CB -0.475 68.483 68.868 0.149 0.000 0.866 470 T HN 0.689 nan 8.240 nan 0.000 0.444 471 K N 0.996 121.396 120.400 0.001 0.000 2.057 471 K HA -0.171 4.135 4.320 -0.023 0.000 0.207 471 K C 1.943 178.528 176.600 -0.025 0.000 1.049 471 K CA 1.755 58.034 56.287 -0.013 0.000 0.931 471 K CB -0.283 32.198 32.500 -0.033 0.000 0.714 471 K HN 0.257 nan 8.250 nan 0.000 0.440 472 D N 0.973 121.345 120.400 -0.046 0.000 2.104 472 D HA -0.183 4.443 4.640 -0.023 0.000 0.194 472 D C 1.985 178.236 176.300 -0.082 0.000 0.994 472 D CA 1.051 55.013 54.000 -0.063 0.000 0.830 472 D CB -0.167 40.599 40.800 -0.056 0.000 0.959 472 D HN 0.229 nan 8.370 nan 0.000 0.452 473 L N 0.187 121.401 121.223 -0.016 0.000 2.046 473 L HA -0.130 4.196 4.340 -0.023 0.000 0.208 473 L C 2.564 179.495 176.870 0.101 0.000 1.077 473 L CA 0.576 55.433 54.840 0.028 0.000 0.747 473 L CB -0.296 41.841 42.059 0.131 0.000 0.896 473 L HN 0.045 nan 8.230 nan 0.000 0.432 474 L N -0.386 120.893 121.223 0.094 0.000 2.127 474 L HA -0.241 4.085 4.340 -0.023 0.000 0.211 474 L C 2.478 179.378 176.870 0.049 0.000 1.089 474 L CA 1.298 56.208 54.840 0.117 0.000 0.757 474 L CB -0.426 41.670 42.059 0.062 0.000 0.899 474 L HN 0.213 nan 8.230 nan 0.000 0.434 475 K N -0.335 120.042 120.400 -0.039 0.000 2.362 475 K HA -0.103 4.203 4.320 -0.023 0.000 0.200 475 K C 1.737 178.223 176.600 -0.189 0.000 1.046 475 K CA 0.602 56.835 56.287 -0.089 0.000 0.952 475 K CB 0.119 32.562 32.500 -0.095 0.000 0.753 475 K HN 0.144 nan 8.250 nan 0.000 0.466 476 K N -0.120 120.066 120.400 -0.355 0.000 2.418 476 K HA 0.038 4.344 4.320 -0.023 0.000 0.195 476 K C 0.169 176.280 176.600 -0.814 0.000 1.035 476 K CA 0.630 56.493 56.287 -0.707 0.000 1.003 476 K CB 0.343 32.062 32.500 -1.301 0.000 0.793 476 K HN 0.076 nan 8.250 nan 0.000 0.494 477 F N 1.836 121.760 119.950 -0.044 0.000 2.542 477 F HA 0.271 4.782 4.527 -0.027 0.000 0.323 477 F C -0.048 175.746 175.800 -0.009 0.000 1.411 477 F CA -0.823 57.175 58.000 -0.004 0.000 1.124 477 F CB 0.518 39.520 39.000 0.004 0.000 1.331 477 F HN -0.282 nan 8.300 nan 0.000 0.560 478 Q N 0.451 120.294 119.800 0.071 0.000 2.311 478 Q HA 0.075 4.401 4.340 -0.023 0.000 0.272 478 Q C 1.519 177.555 176.000 0.061 0.000 1.012 478 Q CA 0.416 56.249 55.803 0.049 0.000 0.891 478 Q CB 1.305 30.049 28.738 0.009 0.000 1.201 478 Q HN 0.627 nan 8.270 nan 0.000 0.391 479 T N -0.200 114.384 114.554 0.050 0.000 2.849 479 T HA -0.229 4.107 4.350 -0.023 0.000 0.270 479 T C 1.426 176.145 174.700 0.032 0.000 1.066 479 T CA 1.531 63.656 62.100 0.041 0.000 1.130 479 T CB -0.133 68.752 68.868 0.029 0.000 0.864 479 T HN 0.711 nan 8.240 nan 0.000 0.481 480 K N 1.381 121.795 120.400 0.025 0.000 2.283 480 K HA -0.008 4.298 4.320 -0.023 0.000 0.202 480 K C 2.099 178.712 176.600 0.021 0.000 1.048 480 K CA 1.005 57.303 56.287 0.018 0.000 0.948 480 K CB -0.104 32.403 32.500 0.011 0.000 0.742 480 K HN 0.314 nan 8.250 nan 0.000 0.458 481 K N 0.458 120.876 120.400 0.030 0.000 2.244 481 K HA 0.016 4.322 4.320 -0.023 0.000 0.200 481 K C 2.176 178.803 176.600 0.045 0.000 1.052 481 K CA 1.263 57.570 56.287 0.033 0.000 0.980 481 K CB 0.370 32.891 32.500 0.034 0.000 0.838 481 K HN 0.357 nan 8.250 nan 0.000 0.481 482 T N -2.566 112.023 114.554 0.057 0.000 3.009 482 T HA 0.123 4.459 4.350 -0.023 0.000 0.258 482 T C 1.664 176.386 174.700 0.038 0.000 1.063 482 T CA 0.855 62.990 62.100 0.059 0.000 1.139 482 T CB 0.191 69.106 68.868 0.078 0.000 0.890 482 T HN 0.319 nan 8.240 nan 0.000 0.471 483 G N 1.311 110.130 108.800 0.032 0.000 2.176 483 G HA2 -0.207 3.739 3.960 -0.023 0.000 0.253 483 G HA3 -0.207 3.739 3.960 -0.023 0.000 0.253 483 G C 0.012 174.923 174.900 0.019 0.000 0.979 483 G CA 0.203 45.316 45.100 0.022 0.000 0.641 483 G HN 0.646 nan 8.290 nan 0.000 0.530 484 L N 1.874 123.111 121.223 0.023 0.000 2.452 484 L HA 0.477 4.803 4.340 -0.023 0.000 0.267 484 L C 1.603 178.481 176.870 0.014 0.000 1.188 484 L CA 0.129 54.978 54.840 0.016 0.000 0.821 484 L CB 0.953 43.021 42.059 0.015 0.000 1.102 484 L HN 0.469 nan 8.230 nan 0.000 0.470 485 S N -0.207 115.498 115.700 0.008 0.000 2.624 485 S HA 0.080 4.536 4.470 -0.023 0.000 0.263 485 S C 1.156 175.761 174.600 0.007 0.000 1.287 485 S CA -0.226 57.978 58.200 0.007 0.000 0.990 485 S CB 1.409 64.611 63.200 0.003 0.000 0.950 485 S HN 0.731 nan 8.310 nan 0.000 0.561 486 S N -0.233 115.471 115.700 0.008 0.000 2.399 486 S HA -0.203 4.254 4.470 -0.023 0.000 0.231 486 S C 1.624 176.226 174.600 0.003 0.000 1.022 486 S CA 1.152 59.357 58.200 0.009 0.000 0.983 486 S CB -0.783 62.422 63.200 0.009 0.000 0.803 486 S HN 0.880 nan 8.310 nan 0.000 0.480 487 E N 1.094 121.294 120.200 -0.000 0.000 2.072 487 E HA -0.171 4.165 4.350 -0.023 0.000 0.190 487 E C 2.305 178.899 176.600 -0.010 0.000 0.982 487 E CA 0.970 57.367 56.400 -0.004 0.000 0.803 487 E CB -0.220 29.477 29.700 -0.004 0.000 0.755 487 E HN 0.713 nan 8.360 nan 0.000 0.453 488 Q N -0.246 119.548 119.800 -0.010 0.000 2.079 488 Q HA -0.112 4.215 4.340 -0.023 0.000 0.200 488 Q C 2.210 178.193 176.000 -0.028 0.000 0.974 488 Q CA 1.944 57.736 55.803 -0.017 0.000 0.840 488 Q CB 0.029 28.759 28.738 -0.013 0.000 0.898 488 Q HN 0.283 nan 8.270 nan 0.000 0.430 489 T N 0.556 115.097 114.554 -0.020 0.000 2.674 489 T HA -0.134 4.202 4.350 -0.023 0.000 0.265 489 T C 2.029 176.703 174.700 -0.045 0.000 1.039 489 T CA 1.388 63.470 62.100 -0.030 0.000 1.150 489 T CB -0.334 68.536 68.868 0.004 0.000 0.864 489 T HN 0.044 nan 8.240 nan 0.000 0.427 490 V N 2.232 122.131 119.914 -0.025 0.000 2.332 490 V HA -0.239 3.868 4.120 -0.023 0.000 0.248 490 V C 2.267 178.338 176.094 -0.039 0.000 1.055 490 V CA 1.731 64.017 62.300 -0.024 0.000 1.038 490 V CB -0.797 31.020 31.823 -0.009 0.000 0.651 490 V HN 0.555 nan 8.190 nan 0.000 0.450 491 N N -0.401 118.277 118.700 -0.036 0.000 2.084 491 N HA -0.171 4.555 4.740 -0.023 0.000 0.190 491 N C 1.848 177.323 175.510 -0.058 0.000 1.030 491 N CA 1.375 54.401 53.050 -0.040 0.000 0.849 491 N CB -0.178 38.291 38.487 -0.031 0.000 1.012 491 N HN 0.360 nan 8.380 nan 0.000 0.423 492 V N 1.465 121.335 119.914 -0.074 0.000 2.453 492 V HA -0.077 4.029 4.120 -0.023 0.000 0.247 492 V C 1.925 177.940 176.094 -0.132 0.000 1.048 492 V CA 1.181 63.422 62.300 -0.098 0.000 1.049 492 V CB -0.242 31.515 31.823 -0.110 0.000 0.672 492 V HN 0.272 nan 8.190 nan 0.000 0.457 493 L N 0.021 121.154 121.223 -0.150 0.000 2.131 493 L HA -0.092 4.235 4.340 -0.023 0.000 0.210 493 L C 2.741 179.528 176.870 -0.138 0.000 1.092 493 L CA 1.475 56.210 54.840 -0.175 0.000 0.759 493 L CB -0.739 41.226 42.059 -0.156 0.000 0.903 493 L HN 0.449 nan 8.230 nan 0.000 0.435 494 A N -0.711 122.051 122.820 -0.097 0.000 1.858 494 A HA -0.231 4.076 4.320 -0.023 0.000 0.216 494 A C 2.222 179.756 177.584 -0.084 0.000 1.190 494 A CA 1.292 53.282 52.037 -0.078 0.000 0.617 494 A CB -0.430 18.542 19.000 -0.045 0.000 0.827 494 A HN 0.356 nan 8.150 nan 0.000 0.443 495 Q N -0.175 119.580 119.800 -0.076 0.000 2.096 495 Q HA -0.164 4.162 4.340 -0.023 0.000 0.204 495 Q C 2.168 178.120 176.000 -0.081 0.000 0.982 495 Q CA 1.625 57.387 55.803 -0.067 0.000 0.850 495 Q CB -0.539 28.163 28.738 -0.060 0.000 0.901 495 Q HN 0.788 nan 8.270 nan 0.000 0.422 496 I N 0.370 120.876 120.570 -0.105 0.000 2.142 496 I HA -0.294 3.862 4.170 -0.023 0.000 0.240 496 I C 2.335 178.372 176.117 -0.132 0.000 1.078 496 I CA 0.996 62.228 61.300 -0.113 0.000 1.343 496 I CB -0.364 37.553 38.000 -0.139 0.000 1.046 496 I HN 0.135 nan 8.210 nan 0.000 0.405 497 L N 0.388 121.499 121.223 -0.186 0.000 2.131 497 L HA -0.218 4.108 4.340 -0.023 0.000 0.210 497 L C 2.539 179.301 176.870 -0.179 0.000 1.092 497 L CA 1.399 56.072 54.840 -0.278 0.000 0.759 497 L CB -0.520 41.272 42.059 -0.447 0.000 0.903 497 L HN 0.214 nan 8.230 nan 0.000 0.435 498 K N -0.278 120.056 120.400 -0.110 0.000 2.025 498 K HA -0.132 4.174 4.320 -0.023 0.000 0.207 498 K C 2.280 178.854 176.600 -0.043 0.000 1.049 498 K CA 1.142 57.396 56.287 -0.056 0.000 0.933 498 K CB -0.094 32.383 32.500 -0.039 0.000 0.714 498 K HN 0.246 nan 8.250 nan 0.000 0.438 499 R N 0.714 121.184 120.500 -0.051 0.000 2.075 499 R HA -0.044 4.283 4.340 -0.023 0.000 0.232 499 R C 2.345 178.626 176.300 -0.032 0.000 1.126 499 R CA 1.109 57.187 56.100 -0.036 0.000 0.963 499 R CB -0.328 29.949 30.300 -0.038 0.000 0.858 499 R HN 0.163 nan 8.270 nan 0.000 0.435 500 L N 0.461 121.654 121.223 -0.050 0.000 2.156 500 L HA -0.075 4.251 4.340 -0.023 0.000 0.208 500 L C 0.556 177.417 176.870 -0.015 0.000 1.095 500 L CA 0.228 55.046 54.840 -0.036 0.000 0.770 500 L CB -0.600 41.425 42.059 -0.057 0.000 0.914 500 L HN 0.273 nan 8.230 nan 0.000 0.439 501 N N 0.317 119.004 118.700 -0.021 0.000 2.678 501 N HA -0.131 4.596 4.740 -0.023 0.000 0.268 501 N C -2.282 173.273 175.510 0.075 0.000 1.010 501 N CA -0.055 53.014 53.050 0.031 0.000 0.784 501 N CB -0.641 37.866 38.487 0.034 0.000 0.905 501 N HN 0.145 nan 8.380 nan 0.000 0.552 502 P HA 0.064 nan 4.420 nan 0.000 0.270 502 P C 0.160 177.591 177.300 0.220 0.000 1.223 502 P CA -0.101 63.100 63.100 0.169 0.000 0.785 502 P CB 0.516 32.347 31.700 0.218 0.000 0.923 503 E N 1.159 121.452 120.200 0.154 0.000 2.418 503 E HA 0.022 4.358 4.350 -0.023 0.000 0.261 503 E C -0.069 176.605 176.600 0.123 0.000 1.070 503 E CA 0.224 56.691 56.400 0.112 0.000 0.931 503 E CB 0.379 30.126 29.700 0.077 0.000 0.954 503 E HN 0.241 nan 8.360 nan 0.000 0.439 504 R N 2.759 123.291 120.500 0.053 0.000 2.393 504 R HA 0.340 4.667 4.340 -0.023 0.000 0.315 504 R C -0.633 175.652 176.300 -0.024 0.000 0.952 504 R CA -0.559 55.523 56.100 -0.029 0.000 0.842 504 R CB 1.474 31.723 30.300 -0.085 0.000 1.163 504 R HN 0.280 nan 8.270 nan 0.000 0.450 505 K N 2.747 123.134 120.400 -0.022 0.000 2.316 505 K HA 0.442 4.748 4.320 -0.023 0.000 0.251 505 K C -0.447 176.136 176.600 -0.027 0.000 0.934 505 K CA -0.990 55.282 56.287 -0.024 0.000 0.802 505 K CB 1.962 34.445 32.500 -0.028 0.000 1.171 505 K HN 0.125 nan 8.250 nan 0.000 0.426 506 M N 3.956 123.534 119.600 -0.037 0.000 2.084 506 M HA 0.382 4.848 4.480 -0.023 0.000 0.351 506 M C -0.440 175.812 176.300 -0.081 0.000 1.240 506 M CA -0.104 55.181 55.300 -0.025 0.000 1.083 506 M CB -0.277 32.311 32.600 -0.020 0.000 1.593 506 M HN 0.506 nan 8.290 nan 0.000 0.463 507 I N 4.287 124.781 120.570 -0.127 0.000 2.499 507 I HA 0.279 4.436 4.170 -0.023 0.000 0.288 507 I C -0.050 176.027 176.117 -0.067 0.000 1.048 507 I CA -0.632 60.525 61.300 -0.238 0.000 1.062 507 I CB 1.831 39.430 38.000 -0.668 0.000 1.238 507 I HN 0.653 nan 8.210 nan 0.000 0.426 508 N N 4.410 123.089 118.700 -0.036 0.000 2.740 508 N HA -0.198 4.529 4.740 -0.023 0.000 0.248 508 N C -0.405 175.126 175.510 0.035 0.000 1.062 508 N CA 1.115 54.174 53.050 0.014 0.000 0.704 508 N CB -0.954 37.560 38.487 0.046 0.000 0.968 508 N HN 0.779 nan 8.380 nan 0.000 0.547 509 D N -2.200 118.211 120.400 0.018 0.000 2.911 509 D HA -0.211 4.416 4.640 -0.023 0.000 0.227 509 D C 0.083 176.403 176.300 0.033 0.000 1.164 509 D CA 1.659 55.669 54.000 0.018 0.000 0.782 509 D CB -0.568 40.238 40.800 0.010 0.000 1.094 509 D HN 0.620 nan 8.370 nan 0.000 0.425 510 K N 0.137 120.583 120.400 0.077 0.000 2.501 510 K HA 0.396 4.703 4.320 -0.023 0.000 0.252 510 K C -0.593 176.104 176.600 0.161 0.000 0.934 510 K CA -0.743 55.595 56.287 0.085 0.000 0.797 510 K CB 1.376 33.928 32.500 0.088 0.000 1.270 510 K HN -0.054 nan 8.250 nan 0.000 0.431 511 M N 4.376 123.990 119.600 0.023 0.000 2.246 511 M HA 0.166 4.632 4.480 -0.023 0.000 0.350 511 M C -1.191 175.068 176.300 -0.069 0.000 1.406 511 M CA 0.479 55.758 55.300 -0.034 0.000 1.089 511 M CB -0.222 32.280 32.600 -0.164 0.000 1.782 511 M HN 0.741 nan 8.290 nan 0.000 0.457 512 H N 4.307 123.254 119.070 -0.206 0.000 2.572 512 H HA 0.482 5.026 4.556 -0.020 0.000 0.359 512 H C -1.252 173.956 175.328 -0.199 0.000 1.134 512 H CA -0.325 55.627 56.048 -0.159 0.000 1.187 512 H CB 1.180 30.915 29.762 -0.045 0.000 1.597 512 H HN 0.570 nan 8.280 nan 0.000 0.524 513 F N 0.755 120.777 119.950 0.120 0.000 2.371 513 F HA 0.459 4.985 4.527 -0.002 0.000 0.329 513 F C 0.737 176.595 175.800 0.097 0.000 1.107 513 F CA 0.100 58.151 58.000 0.084 0.000 1.137 513 F CB 1.312 40.347 39.000 0.059 0.000 1.214 513 F HN 0.339 nan 8.300 nan 0.000 0.536 514 S N 2.624 118.492 115.700 0.279 0.000 2.543 514 S HA 0.489 4.945 4.470 -0.023 0.000 0.273 514 S C -0.595 174.085 174.600 0.133 0.000 1.152 514 S CA -0.682 57.623 58.200 0.176 0.000 0.910 514 S CB 0.825 64.097 63.200 0.120 0.000 1.105 514 S HN 0.657 nan 8.310 nan 0.000 0.465 515 L N 3.368 124.656 121.223 0.108 0.000 3.069 515 L HA 0.429 4.756 4.340 -0.023 0.000 0.271 515 L C 0.678 177.585 176.870 0.061 0.000 1.201 515 L CA -0.125 54.762 54.840 0.078 0.000 1.015 515 L CB 0.281 42.382 42.059 0.069 0.000 1.371 515 L HN 0.522 nan 8.230 nan 0.000 0.574 516 K N 3.061 123.499 120.400 0.064 0.000 2.142 516 K HA 0.115 4.421 4.320 -0.023 0.000 0.250 516 K C 0.265 176.887 176.600 0.036 0.000 1.148 516 K CA -0.049 56.266 56.287 0.048 0.000 1.040 516 K CB 0.065 32.594 32.500 0.049 0.000 1.569 516 K HN 0.278 nan 8.250 nan 0.000 0.361 517 E N 0.000 120.219 120.200 0.032 0.000 2.725 517 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 517 E CA 0.000 56.415 56.400 0.025 0.000 0.976 517 E CB 0.000 29.711 29.700 0.019 0.000 0.812 517 E HN 0.000 nan 8.360 nan 0.000 0.440