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 3orc_1_A DATA FIRST_RESID 2 DATA SEQUENCE EQRITLKDYA MRFGQTKTAK DLGVYQSAIN KAIHAGRKIF LTINADGSVY DATA SEQUENCE AEEVKDGEVK PFPSN 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.623 176.600 0.038 0.000 1.382 2 E CA 0.000 56.441 56.400 0.069 0.000 0.976 2 E CB 0.000 29.734 29.700 0.057 0.000 0.812 3 Q N -0.316 119.493 119.800 0.015 0.000 1.812 3 Q HA 0.171 4.507 4.340 -0.007 0.000 0.196 3 Q C -0.252 175.722 176.000 -0.044 0.000 0.679 3 Q CA 0.636 56.431 55.803 -0.012 0.000 0.793 3 Q CB 0.981 29.716 28.738 -0.004 0.000 1.215 3 Q HN 0.325 nan 8.270 nan 0.000 0.412 4 R N 0.807 121.288 120.500 -0.031 0.000 2.658 4 R HA 0.471 4.807 4.340 -0.007 0.000 0.287 4 R C -1.594 174.710 176.300 0.006 0.000 1.209 4 R CA -0.141 55.933 56.100 -0.044 0.000 1.046 4 R CB 0.695 30.961 30.300 -0.057 0.000 1.247 4 R HN 0.099 nan 8.270 nan 0.000 0.405 5 I N 0.223 120.798 120.570 0.010 0.000 3.174 5 I HA 0.455 4.620 4.170 -0.007 0.000 0.313 5 I C 0.456 176.608 176.117 0.059 0.000 1.155 5 I CA -0.868 60.469 61.300 0.062 0.000 0.977 5 I CB 1.720 39.760 38.000 0.065 0.000 1.248 5 I HN 0.377 nan 8.210 nan 0.000 0.453 6 T N 1.122 115.702 114.554 0.044 0.000 2.766 6 T HA 0.246 4.591 4.350 -0.007 0.000 0.295 6 T C 0.920 175.544 174.700 -0.126 0.000 1.024 6 T CA -0.456 61.560 62.100 -0.139 0.000 1.018 6 T CB 0.735 69.526 68.868 -0.128 0.000 1.002 6 T HN 0.588 nan 8.240 nan 0.000 0.532 7 L N 1.167 122.247 121.223 -0.239 0.000 1.973 7 L HA 0.016 4.352 4.340 -0.007 0.000 0.208 7 L C 2.630 179.481 176.870 -0.031 0.000 1.073 7 L CA 1.867 56.621 54.840 -0.144 0.000 0.746 7 L CB -0.995 40.905 42.059 -0.266 0.000 0.891 7 L HN 0.838 nan 8.230 nan 0.000 0.433 8 K N -0.627 119.717 120.400 -0.093 0.000 2.107 8 K HA -0.294 4.021 4.320 -0.007 0.000 0.211 8 K C 1.566 178.161 176.600 -0.008 0.000 1.049 8 K CA 2.440 58.688 56.287 -0.065 0.000 0.927 8 K CB -0.423 32.018 32.500 -0.099 0.000 0.714 8 K HN 0.493 nan 8.250 nan 0.000 0.452 9 D N -0.316 120.092 120.400 0.014 0.000 2.075 9 D HA -0.179 4.457 4.640 -0.007 0.000 0.196 9 D C 1.714 178.092 176.300 0.131 0.000 0.985 9 D CA 1.384 55.420 54.000 0.060 0.000 0.834 9 D CB -0.586 40.253 40.800 0.064 0.000 0.987 9 D HN 0.284 nan 8.370 nan 0.000 0.452 10 Y N 1.533 121.848 120.300 0.025 0.000 2.228 10 Y HA -0.300 4.265 4.550 0.026 0.000 0.285 10 Y C 2.070 178.049 175.900 0.131 0.000 1.178 10 Y CA 1.346 59.494 58.100 0.080 0.000 1.202 10 Y CB -0.567 37.869 38.460 -0.040 0.000 0.974 10 Y HN -0.022 nan 8.280 nan 0.000 0.527 11 A N 0.292 123.158 122.820 0.077 0.000 1.828 11 A HA -0.241 4.075 4.320 -0.007 0.000 0.215 11 A C 2.373 179.950 177.584 -0.011 0.000 1.203 11 A CA 2.133 54.169 52.037 -0.003 0.000 0.614 11 A CB -0.976 18.025 19.000 0.002 0.000 0.844 11 A HN 0.502 nan 8.150 nan 0.000 0.445 12 M N -1.290 118.313 119.600 0.004 0.000 2.116 12 M HA -0.280 4.196 4.480 -0.007 0.000 0.255 12 M C 2.350 178.637 176.300 -0.022 0.000 1.075 12 M CA 1.998 57.294 55.300 -0.008 0.000 1.087 12 M CB -0.548 32.050 32.600 -0.003 0.000 1.340 12 M HN 0.301 nan 8.290 nan 0.000 0.402 13 R N 0.340 120.842 120.500 0.004 0.000 2.089 13 R HA -0.043 4.292 4.340 -0.007 0.000 0.222 13 R C 1.619 177.817 176.300 -0.170 0.000 1.151 13 R CA 1.653 57.708 56.100 -0.074 0.000 0.908 13 R CB -1.166 29.116 30.300 -0.031 0.000 0.813 13 R HN 0.278 nan 8.270 nan 0.000 0.440 14 F N 0.418 120.186 119.950 -0.304 0.000 2.773 14 F HA 0.355 4.858 4.527 -0.040 0.000 0.304 14 F C 0.916 176.575 175.800 -0.235 0.000 1.129 14 F CA 0.161 57.975 58.000 -0.309 0.000 1.378 14 F CB -0.640 38.055 39.000 -0.508 0.000 1.095 14 F HN 0.268 nan 8.300 nan 0.000 0.565 15 G N 0.941 109.730 108.800 -0.019 0.000 3.068 15 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.685 15 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.685 15 G C 0.650 175.539 174.900 -0.017 0.000 1.142 15 G CA -0.230 44.859 45.100 -0.018 0.000 0.977 15 G HN 0.389 nan 8.290 nan 0.000 0.567 16 Q N 0.902 120.701 119.800 -0.003 0.000 2.242 16 Q HA -0.221 4.114 4.340 -0.007 0.000 0.211 16 Q C 2.633 178.644 176.000 0.018 0.000 0.992 16 Q CA 2.213 58.026 55.803 0.015 0.000 0.889 16 Q CB -0.306 28.450 28.738 0.029 0.000 0.913 16 Q HN 0.739 nan 8.270 nan 0.000 0.422 17 T N 1.031 115.590 114.554 0.009 0.000 2.639 17 T HA -0.149 4.197 4.350 -0.007 0.000 0.261 17 T C 1.749 176.458 174.700 0.016 0.000 1.053 17 T CA 1.372 63.477 62.100 0.007 0.000 1.158 17 T CB -0.165 68.702 68.868 -0.001 0.000 0.863 17 T HN 0.286 nan 8.240 nan 0.000 0.413 18 K N 0.277 120.687 120.400 0.016 0.000 2.074 18 K HA -0.186 4.130 4.320 -0.007 0.000 0.209 18 K C 2.185 178.798 176.600 0.022 0.000 1.048 18 K CA 1.850 58.152 56.287 0.025 0.000 0.926 18 K CB -0.401 32.130 32.500 0.053 0.000 0.713 18 K HN 0.335 nan 8.250 nan 0.000 0.444 19 T N 1.052 115.604 114.554 -0.003 0.000 2.555 19 T HA -0.235 4.111 4.350 -0.007 0.000 0.264 19 T C 1.924 176.703 174.700 0.132 0.000 1.083 19 T CA 1.768 63.925 62.100 0.095 0.000 1.179 19 T CB -0.789 68.129 68.868 0.083 0.000 0.863 19 T HN 0.460 nan 8.240 nan 0.000 0.412 20 A N 2.196 125.078 122.820 0.103 0.000 1.893 20 A HA -0.296 4.020 4.320 -0.007 0.000 0.222 20 A C 2.552 180.202 177.584 0.110 0.000 1.309 20 A CA 3.989 56.094 52.037 0.113 0.000 0.681 20 A CB -1.643 17.401 19.000 0.072 0.000 0.842 20 A HN 0.667 nan 8.150 nan 0.000 0.468 21 K N -0.913 119.532 120.400 0.075 0.000 2.001 21 K HA -0.277 4.039 4.320 -0.007 0.000 0.214 21 K C 1.716 178.365 176.600 0.082 0.000 1.050 21 K CA 2.301 58.629 56.287 0.067 0.000 0.934 21 K CB -1.526 31.000 32.500 0.044 0.000 0.718 21 K HN 0.637 nan 8.250 nan 0.000 0.443 22 D N 0.614 121.067 120.400 0.088 0.000 2.116 22 D HA -0.133 4.502 4.640 -0.007 0.000 0.193 22 D C 1.939 178.297 176.300 0.097 0.000 0.998 22 D CA 1.472 55.525 54.000 0.088 0.000 0.836 22 D CB -0.188 40.673 40.800 0.102 0.000 0.951 22 D HN 0.435 nan 8.370 nan 0.000 0.449 23 L N -0.657 120.643 121.223 0.130 0.000 2.156 23 L HA 0.032 4.368 4.340 -0.007 0.000 0.208 23 L C 1.411 178.357 176.870 0.127 0.000 1.095 23 L CA 0.909 55.842 54.840 0.156 0.000 0.770 23 L CB -0.483 41.729 42.059 0.254 0.000 0.914 23 L HN 0.202 nan 8.230 nan 0.000 0.439 24 G N 0.831 109.705 108.800 0.123 0.000 2.255 24 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.239 24 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.239 24 G C -0.197 174.781 174.900 0.130 0.000 1.083 24 G CA 0.207 45.373 45.100 0.110 0.000 0.826 24 G HN 0.315 nan 8.290 nan 0.000 0.493 25 V N -2.805 117.216 119.914 0.179 0.000 3.164 25 V HA 0.916 5.032 4.120 -0.007 0.000 0.313 25 V C -0.281 176.028 176.094 0.358 0.000 1.188 25 V CA -2.040 60.384 62.300 0.208 0.000 1.058 25 V CB 1.680 33.601 31.823 0.164 0.000 1.110 25 V HN 0.440 nan 8.190 nan 0.000 0.453 26 Y N 1.845 122.174 120.300 0.048 0.000 2.336 26 Y HA 0.374 4.920 4.550 -0.006 0.000 0.335 26 Y C 1.747 177.684 175.900 0.063 0.000 1.046 26 Y CA -0.412 57.716 58.100 0.046 0.000 1.198 26 Y CB 1.141 39.619 38.460 0.030 0.000 1.182 26 Y HN 0.776 nan 8.280 nan 0.000 0.502 27 Q N 1.467 121.324 119.800 0.094 0.000 2.165 27 Q HA -0.323 4.012 4.340 -0.007 0.000 0.215 27 Q C 2.239 178.295 176.000 0.094 0.000 1.010 27 Q CA 2.612 58.454 55.803 0.065 0.000 0.896 27 Q CB -0.176 28.562 28.738 -0.000 0.000 0.956 27 Q HN 0.803 nan 8.270 nan 0.000 0.413 28 S N -0.317 115.446 115.700 0.104 0.000 2.399 28 S HA -0.110 4.355 4.470 -0.007 0.000 0.231 28 S C 1.991 176.665 174.600 0.123 0.000 1.022 28 S CA 1.159 59.419 58.200 0.100 0.000 0.983 28 S CB -0.129 63.132 63.200 0.101 0.000 0.803 28 S HN 0.436 nan 8.310 nan 0.000 0.480 29 A N 1.701 124.618 122.820 0.162 0.000 1.892 29 A HA -0.049 4.267 4.320 -0.007 0.000 0.218 29 A C 2.131 179.829 177.584 0.190 0.000 1.188 29 A CA 1.741 53.886 52.037 0.179 0.000 0.631 29 A CB -0.877 18.243 19.000 0.201 0.000 0.822 29 A HN 0.644 nan 8.150 nan 0.000 0.447 30 I N -0.506 120.167 120.570 0.172 0.000 2.060 30 I HA -0.290 3.875 4.170 -0.007 0.000 0.233 30 I C 2.548 178.722 176.117 0.095 0.000 1.054 30 I CA 1.694 63.068 61.300 0.122 0.000 1.318 30 I CB -0.545 37.516 38.000 0.102 0.000 1.054 30 I HN 0.494 nan 8.210 nan 0.000 0.395 31 N N 1.048 119.818 118.700 0.116 0.000 2.184 31 N HA -0.279 4.457 4.740 -0.007 0.000 0.190 31 N C 1.890 177.565 175.510 0.274 0.000 1.011 31 N CA 1.599 54.764 53.050 0.192 0.000 0.867 31 N CB -0.005 38.596 38.487 0.189 0.000 0.993 31 N HN 0.296 nan 8.380 nan 0.000 0.433 32 K N 0.460 120.961 120.400 0.169 0.000 2.026 32 K HA -0.083 4.232 4.320 -0.007 0.000 0.208 32 K C 2.093 178.771 176.600 0.130 0.000 1.048 32 K CA 1.194 57.571 56.287 0.150 0.000 0.929 32 K CB -0.173 32.390 32.500 0.105 0.000 0.713 32 K HN 0.179 nan 8.250 nan 0.000 0.439 33 A N 1.466 124.343 122.820 0.095 0.000 1.859 33 A HA -0.219 4.097 4.320 -0.007 0.000 0.217 33 A C 2.102 179.669 177.584 -0.027 0.000 1.198 33 A CA 2.034 54.092 52.037 0.034 0.000 0.629 33 A CB -0.834 18.157 19.000 -0.015 0.000 0.830 33 A HN 0.349 nan 8.150 nan 0.000 0.446 34 I N -1.421 119.118 120.570 -0.053 0.000 2.163 34 I HA -0.301 3.865 4.170 -0.007 0.000 0.243 34 I C 2.351 178.353 176.117 -0.191 0.000 1.085 34 I CA 1.904 63.118 61.300 -0.142 0.000 1.347 34 I CB -0.746 37.155 38.000 -0.165 0.000 1.044 34 I HN 0.405 nan 8.210 nan 0.000 0.408 35 H N 0.358 119.419 119.070 -0.016 0.000 2.492 35 H HA -0.105 4.440 4.556 -0.019 0.000 0.296 35 H C 2.030 177.354 175.328 -0.007 0.000 1.095 35 H CA 1.358 57.402 56.048 -0.008 0.000 1.281 35 H CB -0.045 29.717 29.762 0.001 0.000 1.374 35 H HN 0.406 nan 8.280 nan 0.000 0.545 36 A N -0.041 122.812 122.820 0.055 0.000 2.308 36 A HA 0.333 4.649 4.320 -0.007 0.000 0.217 36 A C 1.380 178.956 177.584 -0.014 0.000 1.216 36 A CA 0.480 52.536 52.037 0.032 0.000 0.864 36 A CB -0.334 18.692 19.000 0.043 0.000 0.902 36 A HN 0.437 nan 8.150 nan 0.000 0.499 37 G N 0.609 109.374 108.800 -0.058 0.000 2.296 37 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.263 37 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.263 37 G C -0.131 174.725 174.900 -0.073 0.000 0.887 37 G CA 0.372 45.422 45.100 -0.082 0.000 1.318 37 G HN 0.685 nan 8.290 nan 0.000 0.403 38 R N 0.386 120.824 120.500 -0.104 0.000 2.514 38 R HA 0.390 4.725 4.340 -0.007 0.000 0.301 38 R C 0.240 176.424 176.300 -0.193 0.000 0.962 38 R CA -0.941 55.097 56.100 -0.102 0.000 0.882 38 R CB 1.515 31.767 30.300 -0.080 0.000 1.143 38 R HN 0.334 nan 8.270 nan 0.000 0.452 39 K N 3.015 123.319 120.400 -0.159 0.000 2.166 39 K HA 0.152 4.468 4.320 -0.007 0.000 0.273 39 K C -0.540 175.755 176.600 -0.510 0.000 1.095 39 K CA 0.261 56.366 56.287 -0.304 0.000 0.985 39 K CB -0.042 32.483 32.500 0.041 0.000 1.172 39 K HN 0.248 nan 8.250 nan 0.000 0.401 40 I N 2.710 122.777 120.570 -0.838 0.000 2.646 40 I HA 0.449 4.615 4.170 -0.007 0.000 0.299 40 I C -0.584 174.930 176.117 -1.005 0.000 1.036 40 I CA -0.602 60.300 61.300 -0.663 0.000 1.074 40 I CB 1.156 38.828 38.000 -0.547 0.000 1.258 40 I HN 0.249 nan 8.210 nan 0.000 0.430 41 F N 5.196 125.054 119.950 -0.154 0.000 2.603 41 F HA 0.741 5.269 4.527 0.002 0.000 0.317 41 F C -0.828 174.830 175.800 -0.236 0.000 1.066 41 F CA -0.855 57.043 58.000 -0.170 0.000 0.941 41 F CB 1.456 40.371 39.000 -0.142 0.000 1.291 41 F HN 0.008 nan 8.300 nan 0.000 0.472 42 L N 0.918 122.075 121.223 -0.111 0.000 2.401 42 L HA 0.745 5.081 4.340 -0.007 0.000 0.266 42 L C -0.363 176.330 176.870 -0.294 0.000 0.991 42 L CA -0.395 54.277 54.840 -0.280 0.000 0.818 42 L CB 2.542 44.350 42.059 -0.418 0.000 1.321 42 L HN 0.674 nan 8.230 nan 0.000 0.413 43 T N 1.170 115.489 114.554 -0.391 0.000 2.932 43 T HA 0.776 5.122 4.350 -0.007 0.000 0.289 43 T C -0.561 174.014 174.700 -0.207 0.000 1.039 43 T CA -0.388 61.533 62.100 -0.299 0.000 1.024 43 T CB 1.798 70.426 68.868 -0.399 0.000 1.090 43 T HN 0.174 nan 8.240 nan 0.000 0.496 44 I N 2.786 123.286 120.570 -0.117 0.000 2.502 44 I HA 0.241 4.407 4.170 -0.007 0.000 0.276 44 I C -0.292 175.820 176.117 -0.008 0.000 1.057 44 I CA -0.824 60.435 61.300 -0.067 0.000 1.163 44 I CB 0.554 38.519 38.000 -0.059 0.000 1.288 44 I HN 0.452 nan 8.210 nan 0.000 0.479 45 N N 4.583 123.297 118.700 0.023 0.000 2.411 45 N HA 0.019 4.755 4.740 -0.007 0.000 0.261 45 N C 1.500 177.028 175.510 0.030 0.000 1.248 45 N CA 0.404 53.477 53.050 0.040 0.000 0.885 45 N CB 1.022 39.544 38.487 0.058 0.000 1.062 45 N HN 0.732 nan 8.380 nan 0.000 0.471 46 A N 2.690 125.527 122.820 0.028 0.000 2.038 46 A HA -0.256 4.059 4.320 -0.007 0.000 0.224 46 A C 1.170 178.772 177.584 0.031 0.000 1.190 46 A CA 2.001 54.055 52.037 0.028 0.000 0.668 46 A CB -0.459 18.556 19.000 0.024 0.000 0.820 46 A HN 0.794 nan 8.150 nan 0.000 0.474 47 D N -1.275 119.143 120.400 0.030 0.000 2.400 47 D HA 0.266 4.901 4.640 -0.007 0.000 0.243 47 D C 1.103 177.423 176.300 0.035 0.000 1.184 47 D CA 0.643 54.661 54.000 0.031 0.000 0.853 47 D CB -1.184 39.633 40.800 0.027 0.000 0.944 47 D HN 0.813 nan 8.370 nan 0.000 0.501 48 G N 0.875 109.698 108.800 0.038 0.000 2.200 48 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.267 48 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.267 48 G C 0.334 175.250 174.900 0.026 0.000 0.993 48 G CA 0.695 45.820 45.100 0.041 0.000 0.701 48 G HN 0.611 nan 8.290 nan 0.000 0.524 49 S N -0.739 114.976 115.700 0.026 0.000 2.523 49 S HA 0.689 5.154 4.470 -0.007 0.000 0.275 49 S C 0.372 174.982 174.600 0.016 0.000 1.281 49 S CA -0.520 57.696 58.200 0.027 0.000 1.050 49 S CB 2.737 65.961 63.200 0.039 0.000 0.937 49 S HN 0.705 nan 8.310 nan 0.000 0.492 50 V N 2.972 122.884 119.914 -0.004 0.000 2.973 50 V HA 0.716 4.832 4.120 -0.007 0.000 0.314 50 V C -0.500 175.647 176.094 0.088 0.000 1.066 50 V CA -0.778 61.488 62.300 -0.057 0.000 1.021 50 V CB 0.894 32.601 31.823 -0.192 0.000 1.076 50 V HN 0.984 nan 8.190 nan 0.000 0.462 51 Y N 0.352 120.596 120.300 -0.094 0.000 2.565 51 Y HA 0.794 5.340 4.550 -0.006 0.000 0.330 51 Y C -0.798 175.089 175.900 -0.021 0.000 1.150 51 Y CA -0.738 57.344 58.100 -0.031 0.000 1.055 51 Y CB 0.845 39.300 38.460 -0.009 0.000 1.337 51 Y HN 0.918 nan 8.280 nan 0.000 0.457 52 A N 2.998 125.957 122.820 0.232 0.000 2.437 52 A HA 0.943 5.258 4.320 -0.007 0.000 0.292 52 A C -1.342 176.385 177.584 0.239 0.000 1.173 52 A CA -0.362 51.725 52.037 0.083 0.000 0.785 52 A CB 1.845 20.894 19.000 0.082 0.000 1.351 52 A HN 1.093 nan 8.150 nan 0.000 0.431 53 E N 0.349 120.645 120.200 0.160 0.000 2.481 53 E HA 0.346 4.691 4.350 -0.007 0.000 0.301 53 E C -1.337 175.382 176.600 0.199 0.000 0.948 53 E CA -0.580 55.957 56.400 0.228 0.000 0.804 53 E CB 0.924 30.757 29.700 0.222 0.000 1.265 53 E HN 0.653 nan 8.360 nan 0.000 0.406 54 E N 2.682 123.001 120.200 0.197 0.000 2.231 54 E HA 0.326 4.672 4.350 -0.007 0.000 0.277 54 E C -0.913 175.794 176.600 0.178 0.000 0.999 54 E CA -0.940 55.546 56.400 0.144 0.000 0.827 54 E CB 1.806 31.585 29.700 0.132 0.000 1.101 54 E HN 0.391 nan 8.360 nan 0.000 0.393 55 V N 6.233 126.278 119.914 0.217 0.000 2.276 55 V HA 0.009 4.125 4.120 -0.007 0.000 0.249 55 V C 1.179 177.342 176.094 0.114 0.000 1.160 55 V CA 0.019 62.422 62.300 0.172 0.000 1.042 55 V CB 0.152 32.104 31.823 0.215 0.000 1.224 55 V HN 0.749 nan 8.190 nan 0.000 0.496 56 K N 3.461 123.916 120.400 0.092 0.000 1.968 56 K HA -0.115 4.201 4.320 -0.007 0.000 0.222 56 K C 0.909 177.542 176.600 0.055 0.000 1.043 56 K CA 1.904 58.233 56.287 0.070 0.000 0.991 56 K CB 0.115 32.655 32.500 0.067 0.000 0.744 56 K HN 0.621 nan 8.250 nan 0.000 0.445 57 D N -1.448 118.979 120.400 0.045 0.000 2.364 57 D HA 0.191 4.827 4.640 -0.007 0.000 0.251 57 D C 0.195 176.512 176.300 0.029 0.000 1.282 57 D CA 0.430 54.451 54.000 0.035 0.000 0.927 57 D CB 0.571 41.389 40.800 0.029 0.000 1.267 57 D HN 0.612 nan 8.370 nan 0.000 0.531 58 G N 3.490 112.307 108.800 0.028 0.000 2.779 58 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.230 58 G HA3 -0.277 3.678 3.960 -0.007 0.000 0.230 58 G C 0.247 175.160 174.900 0.023 0.000 1.243 58 G CA 0.254 45.367 45.100 0.020 0.000 0.769 58 G HN 0.510 nan 8.290 nan 0.000 0.516 59 E N 0.715 120.933 120.200 0.029 0.000 2.331 59 E HA 0.467 4.812 4.350 -0.007 0.000 0.272 59 E C 0.295 176.924 176.600 0.049 0.000 1.036 59 E CA -0.095 56.325 56.400 0.034 0.000 0.864 59 E CB 1.990 31.710 29.700 0.033 0.000 1.035 59 E HN 0.990 nan 8.360 nan 0.000 0.408 60 V N 3.105 123.050 119.914 0.051 0.000 2.311 60 V HA 0.290 4.406 4.120 -0.007 0.000 0.275 60 V C -0.473 175.672 176.094 0.084 0.000 1.022 60 V CA -0.681 61.663 62.300 0.074 0.000 0.830 60 V CB 0.339 32.198 31.823 0.060 0.000 1.012 60 V HN 0.405 nan 8.190 nan 0.000 0.452 61 K N 6.441 126.901 120.400 0.100 0.000 2.240 61 K HA 0.715 5.030 4.320 -0.007 0.000 0.237 61 K C -2.646 174.039 176.600 0.141 0.000 1.027 61 K CA -2.287 54.060 56.287 0.100 0.000 0.937 61 K CB 0.646 33.200 32.500 0.090 0.000 1.171 61 K HN 0.369 nan 8.250 nan 0.000 0.479 62 P HA 0.396 nan 4.420 nan 0.000 0.306 62 P C -1.134 176.309 177.300 0.238 0.000 1.309 62 P CA -0.390 62.814 63.100 0.172 0.000 0.759 62 P CB 0.425 32.183 31.700 0.096 0.000 1.314 63 F N 0.116 120.114 119.950 0.080 0.000 2.881 63 F HA 0.350 4.876 4.527 -0.001 0.000 0.348 63 F C -2.763 173.073 175.800 0.060 0.000 1.240 63 F CA -1.726 56.309 58.000 0.058 0.000 1.130 63 F CB 1.008 40.036 39.000 0.047 0.000 1.417 63 F HN 0.124 nan 8.300 nan 0.000 0.585 64 P HA 0.265 nan 4.420 nan 0.000 0.279 64 P C -0.066 177.046 177.300 -0.312 0.000 1.276 64 P CA -0.371 62.199 63.100 -0.883 0.000 0.801 64 P CB 1.654 32.897 31.700 -0.763 0.000 1.127 65 S N -0.628 114.919 115.700 -0.255 0.000 2.605 65 S HA 0.100 4.565 4.470 -0.007 0.000 0.217 65 S C 0.259 174.800 174.600 -0.097 0.000 0.958 65 S CA -0.390 57.742 58.200 -0.114 0.000 0.919 65 S CB -0.948 62.215 63.200 -0.061 0.000 0.780 65 S HN 0.428 nan 8.310 nan 0.000 0.507 66 N N 0.000 118.627 118.700 -0.121 0.000 0.000 66 N HA 0.000 4.736 4.740 -0.007 0.000 0.000 66 N CA 0.000 52.995 53.050 -0.093 0.000 0.000 66 N CB 0.000 38.431 38.487 -0.094 0.000 0.000 66 N HN 0.000 nan 8.380 nan 0.000 0.000