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 1sn1_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRDAYIAKPH NcVYEcARNE YcNDLcTKNG AKSGYcQWVG KYGNGcWcIE DATA SEQUENCE LPDNVPIRVP GKcH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.061 176.094 -0.056 0.000 1.182 1 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 1 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 2 R N -0.099 120.349 120.500 -0.087 0.000 2.692 2 R HA 0.627 4.967 4.340 0.001 0.000 0.269 2 R C -2.213 173.975 176.300 -0.187 0.000 1.030 2 R CA -0.477 55.561 56.100 -0.103 0.000 0.882 2 R CB 1.780 32.022 30.300 -0.096 0.000 1.250 2 R HN 0.720 nan 8.270 nan 0.000 0.465 3 D N 0.447 120.730 120.400 -0.196 0.000 2.232 3 D HA 0.759 5.400 4.640 0.001 0.000 0.242 3 D C -0.519 175.282 176.300 -0.832 0.000 1.093 3 D CA 0.191 53.961 54.000 -0.383 0.000 0.845 3 D CB 1.743 42.555 40.800 0.020 0.000 1.124 3 D HN 0.791 nan 8.370 nan 0.000 0.467 4 A N 1.720 123.631 122.820 -1.514 0.000 2.483 4 A HA 0.451 4.771 4.320 0.001 0.000 0.294 4 A C -1.802 175.003 177.584 -1.298 0.000 1.077 4 A CA -0.827 50.302 52.037 -1.513 0.000 0.633 4 A CB 0.348 19.025 19.000 -0.539 0.000 1.318 4 A HN 0.347 nan 8.150 nan 0.000 0.455 5 Y N 0.426 120.417 120.300 -0.516 0.000 2.336 5 Y HA 0.472 5.024 4.550 0.003 0.000 0.335 5 Y C 0.818 176.612 175.900 -0.177 0.000 1.046 5 Y CA 0.216 58.209 58.100 -0.179 0.000 1.198 5 Y CB 0.956 39.444 38.460 0.047 0.000 1.182 5 Y HN 0.631 nan 8.280 nan 0.000 0.502 6 I N 3.104 123.675 120.570 0.001 0.000 2.696 6 I HA 0.438 4.609 4.170 0.001 0.000 0.284 6 I C -0.153 176.052 176.117 0.147 0.000 1.129 6 I CA 0.004 61.301 61.300 -0.006 0.000 1.410 6 I CB 0.482 38.413 38.000 -0.114 0.000 1.399 6 I HN 0.723 nan 8.210 nan 0.000 0.579 7 A N 7.214 130.105 122.820 0.119 0.000 2.380 7 A HA 0.681 5.001 4.320 0.001 0.000 0.315 7 A C -1.097 176.537 177.584 0.083 0.000 1.101 7 A CA -0.832 51.251 52.037 0.077 0.000 0.771 7 A CB 1.242 20.225 19.000 -0.028 0.000 1.287 7 A HN 0.728 nan 8.150 nan 0.000 0.436 8 K N 0.810 121.128 120.400 -0.137 0.000 2.295 8 K HA 0.740 5.061 4.320 0.001 0.000 0.239 8 K C -3.071 173.367 176.600 -0.270 0.000 0.991 8 K CA -2.088 54.056 56.287 -0.238 0.000 0.845 8 K CB 1.124 33.284 32.500 -0.567 0.000 1.197 8 K HN 0.257 nan 8.250 nan 0.000 0.441 9 P HA 0.030 nan 4.420 nan 0.000 0.268 9 P C -1.318 175.669 177.300 -0.522 0.000 1.204 9 P CA 0.060 62.825 63.100 -0.558 0.000 0.768 9 P CB 0.186 31.407 31.700 -0.800 0.000 0.842 10 H N 2.476 121.341 119.070 -0.342 0.000 2.685 10 H HA 0.289 4.846 4.556 0.001 0.000 0.307 10 H C 0.072 175.214 175.328 -0.309 0.000 1.017 10 H CA -0.371 55.440 56.048 -0.395 0.000 1.237 10 H CB 0.298 29.589 29.762 -0.785 0.000 1.409 10 H HN 0.320 nan 8.280 nan 0.000 0.488 11 N N 1.966 120.607 118.700 -0.099 0.000 2.746 11 N HA -0.179 4.562 4.740 0.001 0.000 0.250 11 N C -1.626 173.793 175.510 -0.152 0.000 1.055 11 N CA 0.336 53.335 53.050 -0.086 0.000 0.699 11 N CB -1.343 37.145 38.487 0.002 0.000 0.919 11 N HN 0.483 nan 8.380 nan 0.000 0.548 12 c N -0.099 118.386 118.600 -0.192 0.000 2.507 12 c HA 0.780 5.351 4.570 0.001 0.000 0.319 12 c C 1.041 174.993 174.090 -0.230 0.000 1.208 12 c CA -1.031 55.165 56.329 -0.220 0.000 1.619 12 c CB 1.064 43.442 42.510 -0.220 0.000 2.230 12 c HN 0.340 nan 8.230 nan 0.000 0.492 13 V N 0.515 120.290 119.914 -0.233 0.000 3.214 13 V HA 0.443 4.564 4.120 0.001 0.000 0.306 13 V C -0.959 175.091 176.094 -0.075 0.000 1.078 13 V CA -0.405 61.820 62.300 -0.125 0.000 1.077 13 V CB 0.371 32.081 31.823 -0.188 0.000 1.121 13 V HN 0.738 nan 8.190 nan 0.000 0.468 14 Y N 1.853 122.160 120.300 0.012 0.000 2.425 14 Y HA 0.360 4.911 4.550 0.002 0.000 0.347 14 Y C 1.020 177.001 175.900 0.136 0.000 0.976 14 Y CA -0.395 57.755 58.100 0.084 0.000 1.190 14 Y CB 0.380 38.906 38.460 0.110 0.000 1.136 14 Y HN 0.874 nan 8.280 nan 0.000 0.517 15 E N 2.767 123.083 120.200 0.193 0.000 2.437 15 E HA 0.362 4.712 4.350 0.001 0.000 0.263 15 E C -0.455 176.274 176.600 0.214 0.000 1.030 15 E CA -0.493 55.999 56.400 0.153 0.000 0.934 15 E CB 0.544 30.287 29.700 0.070 0.000 0.943 15 E HN 0.577 nan 8.360 nan 0.000 0.444 16 c N -0.768 117.945 118.600 0.189 0.000 3.312 16 c HA 0.826 5.396 4.570 0.001 0.000 0.332 16 c C 0.279 174.464 174.090 0.157 0.000 1.340 16 c CA -0.011 56.434 56.329 0.193 0.000 1.265 16 c CB 0.907 43.628 42.510 0.351 0.000 1.563 16 c HN 0.924 nan 8.230 nan 0.000 0.471 17 A N 0.307 123.200 122.820 0.123 0.000 2.141 17 A HA 0.473 4.794 4.320 0.001 0.000 0.196 17 A C 0.603 178.264 177.584 0.128 0.000 1.502 17 A CA -0.066 52.039 52.037 0.114 0.000 1.075 17 A CB 0.240 19.277 19.000 0.063 0.000 1.217 17 A HN 0.815 nan 8.150 nan 0.000 0.477 18 R N 1.030 121.616 120.500 0.143 0.000 2.393 18 R HA 0.346 4.687 4.340 0.001 0.000 0.310 18 R C -0.392 176.036 176.300 0.213 0.000 0.968 18 R CA -0.753 55.440 56.100 0.155 0.000 0.867 18 R CB 0.838 31.214 30.300 0.127 0.000 1.124 18 R HN 0.186 nan 8.270 nan 0.000 0.450 19 N N 2.125 120.934 118.700 0.181 0.000 2.244 19 N HA -0.143 4.598 4.740 0.001 0.000 0.183 19 N C 0.859 176.470 175.510 0.168 0.000 1.016 19 N CA 1.382 54.551 53.050 0.199 0.000 0.866 19 N CB 0.287 38.877 38.487 0.172 0.000 0.980 19 N HN 0.563 nan 8.380 nan 0.000 0.430 20 E N -0.251 120.037 120.200 0.146 0.000 2.150 20 E HA -0.148 4.202 4.350 0.001 0.000 0.193 20 E C 1.655 178.328 176.600 0.123 0.000 0.985 20 E CA 0.526 56.995 56.400 0.114 0.000 0.814 20 E CB -0.356 29.402 29.700 0.097 0.000 0.752 20 E HN 0.453 nan 8.360 nan 0.000 0.466 21 Y N 0.658 120.987 120.300 0.048 0.000 2.145 21 Y HA -0.281 4.269 4.550 0.001 0.000 0.286 21 Y C 1.979 177.890 175.900 0.019 0.000 1.145 21 Y CA 1.266 59.386 58.100 0.034 0.000 1.148 21 Y CB -0.569 37.920 38.460 0.049 0.000 0.981 21 Y HN 0.061 nan 8.280 nan 0.000 0.507 22 c N 0.476 119.039 118.600 -0.063 0.000 2.435 22 c HA -0.126 4.444 4.570 0.001 0.000 0.279 22 c C 2.584 176.578 174.090 -0.159 0.000 1.321 22 c CA 1.428 57.648 56.329 -0.182 0.000 1.752 22 c CB -1.734 40.795 42.510 0.031 0.000 1.959 22 c HN 0.718 nan 8.230 nan 0.000 0.500 23 N N 1.199 119.869 118.700 -0.049 0.000 2.120 23 N HA -0.150 4.590 4.740 0.001 0.000 0.188 23 N C 1.371 176.826 175.510 -0.092 0.000 1.024 23 N CA 1.772 54.800 53.050 -0.037 0.000 0.852 23 N CB -0.291 38.211 38.487 0.025 0.000 1.003 23 N HN 0.475 nan 8.380 nan 0.000 0.424 24 D N -0.186 120.146 120.400 -0.112 0.000 2.084 24 D HA -0.160 4.480 4.640 0.001 0.000 0.194 24 D C 1.960 178.139 176.300 -0.202 0.000 0.990 24 D CA 0.872 54.797 54.000 -0.126 0.000 0.826 24 D CB -0.414 40.330 40.800 -0.093 0.000 0.971 24 D HN 0.304 nan 8.370 nan 0.000 0.453 25 L N -0.004 121.009 121.223 -0.350 0.000 2.046 25 L HA -0.108 4.232 4.340 0.001 0.000 0.208 25 L C 2.372 179.043 176.870 -0.332 0.000 1.077 25 L CA 1.643 56.230 54.840 -0.422 0.000 0.747 25 L CB -0.588 41.046 42.059 -0.709 0.000 0.896 25 L HN 0.193 nan 8.230 nan 0.000 0.432 26 c N -0.530 117.900 118.600 -0.283 0.000 2.462 26 c HA -0.138 4.433 4.570 0.001 0.000 0.278 26 c C 2.887 176.879 174.090 -0.163 0.000 1.253 26 c CA 1.365 57.560 56.329 -0.223 0.000 1.713 26 c CB -1.349 41.047 42.510 -0.190 0.000 2.049 26 c HN 0.765 nan 8.230 nan 0.000 0.477 27 T N 0.225 114.702 114.554 -0.128 0.000 2.915 27 T HA -0.225 4.126 4.350 0.001 0.000 0.269 27 T C 1.655 176.299 174.700 -0.094 0.000 1.071 27 T CA 1.735 63.780 62.100 -0.092 0.000 1.132 27 T CB -0.440 68.389 68.868 -0.065 0.000 0.878 27 T HN 0.718 nan 8.240 nan 0.000 0.479 28 K N 1.448 121.779 120.400 -0.115 0.000 2.283 28 K HA -0.015 4.305 4.320 0.001 0.000 0.202 28 K C 1.125 177.666 176.600 -0.099 0.000 1.048 28 K CA 1.323 57.550 56.287 -0.100 0.000 0.948 28 K CB -0.240 32.193 32.500 -0.111 0.000 0.742 28 K HN 0.354 nan 8.250 nan 0.000 0.458 29 N N -0.424 118.202 118.700 -0.123 0.000 2.276 29 N HA 0.153 4.894 4.740 0.001 0.000 0.212 29 N C 0.065 175.519 175.510 -0.095 0.000 1.127 29 N CA 0.572 53.556 53.050 -0.111 0.000 0.834 29 N CB 1.399 39.802 38.487 -0.139 0.000 1.014 29 N HN 0.422 nan 8.380 nan 0.000 0.491 30 G N -0.934 107.815 108.800 -0.085 0.000 2.175 30 G HA2 -0.219 3.741 3.960 0.001 0.000 0.244 30 G HA3 -0.219 3.741 3.960 0.001 0.000 0.244 30 G C 0.280 175.135 174.900 -0.075 0.000 0.982 30 G CA 0.031 45.089 45.100 -0.071 0.000 0.641 30 G HN 0.550 nan 8.290 nan 0.000 0.527 31 A N -0.280 122.484 122.820 -0.093 0.000 2.272 31 A HA 0.802 5.123 4.320 0.001 0.000 0.275 31 A C 1.321 178.865 177.584 -0.068 0.000 1.096 31 A CA 0.998 52.978 52.037 -0.094 0.000 0.822 31 A CB 0.633 19.554 19.000 -0.131 0.000 1.088 31 A HN 0.598 nan 8.150 nan 0.000 0.495 32 K N -0.103 120.266 120.400 -0.053 0.000 2.057 32 K HA -0.022 4.298 4.320 0.001 0.000 0.206 32 K C 0.530 177.121 176.600 -0.015 0.000 1.050 32 K CA 1.715 57.987 56.287 -0.026 0.000 0.935 32 K CB -0.109 32.385 32.500 -0.010 0.000 0.715 32 K HN 1.016 nan 8.250 nan 0.000 0.439 33 S N -3.086 112.604 115.700 -0.017 0.000 2.660 33 S HA 0.654 5.124 4.470 0.001 0.000 0.264 33 S C -0.616 173.985 174.600 0.002 0.000 1.131 33 S CA -0.754 57.453 58.200 0.011 0.000 0.846 33 S CB 1.078 64.316 63.200 0.063 0.000 1.151 33 S HN 0.360 nan 8.310 nan 0.000 0.486 34 G N -0.218 108.612 108.800 0.050 0.000 2.547 34 G HA2 0.692 4.653 3.960 0.001 0.000 0.291 34 G HA3 0.692 4.653 3.960 0.001 0.000 0.291 34 G C -1.782 173.209 174.900 0.152 0.000 1.471 34 G CA -0.191 44.912 45.100 0.005 0.000 0.798 34 G HN 1.801 nan 8.290 nan 0.000 0.504 35 Y N -2.375 118.005 120.300 0.133 0.000 2.705 35 Y HA 0.749 5.301 4.550 0.002 0.000 0.332 35 Y C -0.405 175.611 175.900 0.193 0.000 1.221 35 Y CA -1.848 56.334 58.100 0.137 0.000 1.059 35 Y CB 0.896 39.426 38.460 0.117 0.000 1.298 35 Y HN 0.764 nan 8.280 nan 0.000 0.459 36 c N 2.504 121.352 118.600 0.414 0.000 2.347 36 c HA 0.678 5.248 4.570 0.001 0.000 0.353 36 c C -0.461 173.892 174.090 0.437 0.000 1.273 36 c CA 0.110 56.654 56.329 0.358 0.000 1.861 36 c CB -0.279 42.413 42.510 0.304 0.000 2.420 36 c HN 0.809 nan 8.230 nan 0.000 0.542 37 Q N 5.010 125.057 119.800 0.413 0.000 2.321 37 Q HA 0.429 4.769 4.340 0.001 0.000 0.270 37 Q C -1.215 175.046 176.000 0.436 0.000 1.032 37 Q CA -0.291 55.759 55.803 0.412 0.000 0.784 37 Q CB 0.884 29.778 28.738 0.260 0.000 1.264 37 Q HN 0.849 nan 8.270 nan 0.000 0.448 38 W N 5.350 126.772 121.300 0.203 0.000 2.238 38 W HA 0.546 5.205 4.660 -0.001 0.000 0.321 38 W C -1.303 175.308 176.519 0.153 0.000 1.293 38 W CA -0.479 56.959 57.345 0.155 0.000 1.204 38 W CB 0.920 30.435 29.460 0.092 0.000 1.167 38 W HN 0.495 nan 8.180 nan 0.000 0.553 39 V N 8.788 128.158 119.914 -0.907 0.000 2.569 39 V HA 0.491 4.611 4.120 0.001 0.000 0.301 39 V C 0.842 176.071 176.094 -1.442 0.000 1.044 39 V CA 0.168 61.892 62.300 -0.960 0.000 0.874 39 V CB 1.354 32.946 31.823 -0.386 0.000 1.002 39 V HN 0.911 nan 8.190 nan 0.000 0.424 40 G N 6.283 114.133 108.800 -1.583 0.000 2.514 40 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 40 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 40 G C 1.167 175.775 174.900 -0.486 0.000 1.198 40 G CA 1.220 45.821 45.100 -0.832 0.000 0.780 40 G HN 1.002 nan 8.290 nan 0.000 0.565 41 K N -0.367 119.709 120.400 -0.539 0.000 2.286 41 K HA -0.137 4.184 4.320 0.001 0.000 0.203 41 K C 1.279 177.649 176.600 -0.382 0.000 1.045 41 K CA 1.516 57.505 56.287 -0.497 0.000 0.935 41 K CB -0.320 31.773 32.500 -0.679 0.000 0.737 41 K HN 0.525 nan 8.250 nan 0.000 0.460 42 Y N -0.468 119.666 120.300 -0.277 0.000 2.540 42 Y HA 0.321 4.871 4.550 -0.000 0.000 0.257 42 Y C 1.324 177.078 175.900 -0.243 0.000 1.090 42 Y CA -0.465 57.478 58.100 -0.262 0.000 1.242 42 Y CB 0.587 38.831 38.460 -0.360 0.000 1.325 42 Y HN 0.317 nan 8.280 nan 0.000 0.544 43 G N 1.322 109.987 108.800 -0.225 0.000 2.498 43 G HA2 -0.273 3.688 3.960 0.001 0.000 0.245 43 G HA3 -0.273 3.688 3.960 0.001 0.000 0.245 43 G C -0.642 174.225 174.900 -0.055 0.000 1.204 43 G CA -0.431 44.605 45.100 -0.108 0.000 0.933 43 G HN 0.187 nan 8.290 nan 0.000 0.574 44 N N 1.756 120.549 118.700 0.156 0.000 2.455 44 N HA 0.614 5.354 4.740 0.001 0.000 0.280 44 N C 0.410 176.023 175.510 0.172 0.000 1.055 44 N CA 0.668 53.849 53.050 0.218 0.000 0.961 44 N CB 1.349 39.994 38.487 0.263 0.000 1.121 44 N HN 1.212 nan 8.380 nan 0.000 0.476 45 G N -0.142 108.804 108.800 0.243 0.000 2.672 45 G HA2 0.369 4.330 3.960 0.001 0.000 0.292 45 G HA3 0.369 4.330 3.960 0.001 0.000 0.292 45 G C -0.968 174.203 174.900 0.451 0.000 1.375 45 G CA -0.383 44.876 45.100 0.265 0.000 0.890 45 G HN 0.599 nan 8.290 nan 0.000 0.476 46 c N 1.424 120.253 118.600 0.381 0.000 2.576 46 c HA 0.403 4.973 4.570 0.001 0.000 0.401 46 c C 0.067 174.306 174.090 0.249 0.000 1.314 46 c CA -0.581 55.900 56.329 0.253 0.000 1.855 46 c CB -0.583 41.971 42.510 0.073 0.000 2.537 46 c HN 0.561 nan 8.230 nan 0.000 0.578 47 W N 4.402 125.586 121.300 -0.194 0.000 2.429 47 W HA 0.540 5.198 4.660 -0.002 0.000 0.314 47 W C -1.096 175.142 176.519 -0.469 0.000 1.062 47 W CA -0.612 56.451 57.345 -0.469 0.000 1.211 47 W CB 1.467 30.448 29.460 -0.798 0.000 1.305 47 W HN 0.577 nan 8.180 nan 0.000 0.476 48 c N 6.980 125.141 118.600 -0.732 0.000 2.376 48 c HA 0.551 5.121 4.570 0.001 0.000 0.335 48 c C 0.568 174.355 174.090 -0.506 0.000 1.229 48 c CA -0.583 55.456 56.329 -0.484 0.000 1.867 48 c CB 0.780 43.075 42.510 -0.358 0.000 2.319 48 c HN 0.464 nan 8.230 nan 0.000 0.515 49 I N 2.235 122.674 120.570 -0.219 0.000 2.359 49 I HA 0.214 4.385 4.170 0.001 0.000 0.294 49 I C 0.501 176.557 176.117 -0.102 0.000 0.987 49 I CA 0.177 61.416 61.300 -0.102 0.000 1.225 49 I CB 0.998 39.033 38.000 0.059 0.000 1.366 49 I HN 0.845 nan 8.210 nan 0.000 0.466 50 E N 4.106 124.249 120.200 -0.096 0.000 2.416 50 E HA -0.192 4.158 4.350 0.001 0.000 0.249 50 E C -0.593 175.944 176.600 -0.104 0.000 1.124 50 E CA 0.126 56.479 56.400 -0.078 0.000 0.732 50 E CB -0.750 28.924 29.700 -0.043 0.000 1.286 50 E HN 0.477 nan 8.360 nan 0.000 0.394 51 L N 0.983 122.114 121.223 -0.152 0.000 2.367 51 L HA 0.213 4.554 4.340 0.001 0.000 0.275 51 L C -1.826 174.978 176.870 -0.110 0.000 1.129 51 L CA -1.561 53.189 54.840 -0.149 0.000 0.839 51 L CB 0.519 42.456 42.059 -0.203 0.000 1.133 51 L HN -0.147 nan 8.230 nan 0.000 0.453 52 P HA -0.023 nan 4.420 nan 0.000 0.266 52 P C -0.086 177.175 177.300 -0.065 0.000 1.193 52 P CA -0.096 62.964 63.100 -0.067 0.000 0.770 52 P CB 0.543 32.208 31.700 -0.058 0.000 0.836 53 D N 1.269 121.638 120.400 -0.052 0.000 2.182 53 D HA -0.161 4.479 4.640 0.001 0.000 0.201 53 D C 1.324 177.600 176.300 -0.040 0.000 0.986 53 D CA 1.302 55.275 54.000 -0.045 0.000 0.847 53 D CB -0.460 40.320 40.800 -0.033 0.000 0.942 53 D HN 0.542 nan 8.370 nan 0.000 0.467 54 N N 0.439 119.116 118.700 -0.038 0.000 2.461 54 N HA -0.055 4.686 4.740 0.001 0.000 0.188 54 N C 0.166 175.655 175.510 -0.035 0.000 1.134 54 N CA 0.084 53.115 53.050 -0.032 0.000 0.878 54 N CB 0.584 39.055 38.487 -0.027 0.000 0.972 54 N HN -0.006 nan 8.380 nan 0.000 0.456 55 V N 2.846 122.731 119.914 -0.047 0.000 2.432 55 V HA 0.240 4.361 4.120 0.001 0.000 0.275 55 V C -2.003 174.062 176.094 -0.048 0.000 1.043 55 V CA -1.534 60.735 62.300 -0.050 0.000 0.925 55 V CB 1.117 32.898 31.823 -0.071 0.000 0.985 55 V HN 0.029 nan 8.190 nan 0.000 0.466 56 P HA 0.217 nan 4.420 nan 0.000 0.265 56 P C -0.435 176.846 177.300 -0.031 0.000 1.193 56 P CA 0.311 63.396 63.100 -0.025 0.000 0.765 56 P CB 0.325 32.015 31.700 -0.016 0.000 0.823 57 I N -1.191 119.359 120.570 -0.034 0.000 3.108 57 I HA 0.720 4.890 4.170 0.001 0.000 0.312 57 I C -0.137 175.964 176.117 -0.026 0.000 1.095 57 I CA -2.007 59.271 61.300 -0.037 0.000 1.000 57 I CB 2.095 40.057 38.000 -0.064 0.000 1.229 57 I HN -0.071 nan 8.210 nan 0.000 0.454 58 R N 2.634 123.124 120.500 -0.017 0.000 2.347 58 R HA 0.545 4.886 4.340 0.001 0.000 0.304 58 R C -0.848 175.440 176.300 -0.019 0.000 1.072 58 R CA -0.139 55.906 56.100 -0.093 0.000 0.980 58 R CB 0.415 30.578 30.300 -0.228 0.000 0.986 58 R HN 0.654 nan 8.270 nan 0.000 0.448 59 V N 2.108 122.006 119.914 -0.026 0.000 3.113 59 V HA 0.759 4.879 4.120 0.001 0.000 0.316 59 V C -2.385 173.751 176.094 0.070 0.000 1.125 59 V CA -3.007 59.323 62.300 0.049 0.000 1.026 59 V CB 1.715 33.563 31.823 0.040 0.000 1.080 59 V HN 0.682 nan 8.190 nan 0.000 0.444 60 P HA 0.535 nan 4.420 nan 0.000 0.266 60 P C 0.248 177.605 177.300 0.095 0.000 1.195 60 P CA 1.455 64.644 63.100 0.150 0.000 0.768 60 P CB 0.435 32.206 31.700 0.119 0.000 0.838 61 G N 0.775 109.640 108.800 0.108 0.000 2.361 61 G HA2 0.150 4.111 3.960 0.001 0.000 0.331 61 G HA3 0.150 4.111 3.960 0.001 0.000 0.331 61 G C -1.583 173.362 174.900 0.075 0.000 1.324 61 G CA -0.945 44.198 45.100 0.071 0.000 0.984 61 G HN 0.632 nan 8.290 nan 0.000 0.586 62 K N -0.622 119.819 120.400 0.068 0.000 2.227 62 K HA 0.563 4.883 4.320 0.001 0.000 0.280 62 K C 0.523 177.238 176.600 0.191 0.000 1.041 62 K CA -0.330 56.009 56.287 0.087 0.000 0.905 62 K CB 0.924 33.444 32.500 0.033 0.000 1.068 62 K HN 1.143 nan 8.250 nan 0.000 0.470 63 c N 6.551 125.218 118.600 0.112 0.000 2.632 63 c HA 0.467 5.037 4.570 0.001 0.000 0.415 63 c C -0.467 173.717 174.090 0.157 0.000 1.332 63 c CA 0.171 56.540 56.329 0.067 0.000 1.874 63 c CB -1.611 40.876 42.510 -0.038 0.000 2.596 63 c HN 1.119 nan 8.230 nan 0.000 0.590 64 H N 0.000 119.084 119.070 0.023 0.000 2.539 64 H HA 0.000 4.556 4.556 0.001 0.000 0.296 64 H CA 0.000 56.073 56.048 0.041 0.000 1.023 64 H CB 0.000 29.776 29.762 0.023 0.000 1.292 64 H HN 0.000 nan 8.280 nan 0.000 0.496