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 2ak5_1_B DATA FIRST_RESID 3 DATA SEQUENCE GSANSQLVVR AKFNFQQTNE DELSFSKGDV IHVTRVEEGG WWEGTHNGRT DATA SEQUENCE GWFPSNYVRE IKPS 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 3 G C 0.000 174.901 174.900 0.002 0.000 0.946 3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 4 S N 0.177 115.879 115.700 0.003 0.000 2.531 4 S HA 0.553 5.018 4.470 -0.007 0.000 0.279 4 S C 0.787 175.387 174.600 0.001 0.000 1.305 4 S CA 0.246 58.447 58.200 0.002 0.000 1.058 4 S CB 1.205 64.407 63.200 0.002 0.000 0.899 4 S HN 1.414 nan 8.310 nan 0.000 0.493 5 A N 3.212 126.032 122.820 -0.001 0.000 2.462 5 A HA 0.359 4.675 4.320 -0.007 0.000 0.243 5 A C 0.744 178.325 177.584 -0.005 0.000 1.076 5 A CA -0.450 51.586 52.037 -0.003 0.000 0.773 5 A CB -0.702 18.296 19.000 -0.003 0.000 1.010 5 A HN 1.024 nan 8.150 nan 0.000 0.493 6 N N 0.296 118.992 118.700 -0.007 0.000 2.735 6 N HA -0.149 4.586 4.740 -0.007 0.000 0.248 6 N C -0.232 175.272 175.510 -0.011 0.000 1.083 6 N CA 0.715 53.758 53.050 -0.012 0.000 0.703 6 N CB -1.341 37.138 38.487 -0.013 0.000 1.005 6 N HN 0.542 nan 8.380 nan 0.000 0.550 7 S N 0.225 115.922 115.700 -0.006 0.000 2.592 7 S HA 0.078 4.544 4.470 -0.007 0.000 0.271 7 S C 0.511 175.111 174.600 0.000 0.000 1.326 7 S CA -0.620 57.581 58.200 0.001 0.000 1.024 7 S CB 1.379 64.584 63.200 0.007 0.000 0.921 7 S HN 0.255 nan 8.310 nan 0.000 0.527 8 Q N 1.398 121.206 119.800 0.013 0.000 2.330 8 Q HA 0.114 4.450 4.340 -0.007 0.000 0.279 8 Q C -1.034 174.980 176.000 0.024 0.000 1.024 8 Q CA -0.444 55.370 55.803 0.019 0.000 0.900 8 Q CB 0.244 29.012 28.738 0.050 0.000 1.221 8 Q HN 0.389 nan 8.270 nan 0.000 0.396 9 L N 3.791 125.015 121.223 0.002 0.000 2.456 9 L HA 0.137 4.473 4.340 -0.007 0.000 0.272 9 L C -0.488 176.383 176.870 0.002 0.000 1.189 9 L CA 0.411 55.254 54.840 0.005 0.000 0.846 9 L CB 1.060 43.115 42.059 -0.006 0.000 1.111 9 L HN 0.387 nan 8.230 nan 0.000 0.475 10 V N 3.740 123.637 119.914 -0.029 0.000 2.448 10 V HA 0.672 4.788 4.120 -0.007 0.000 0.295 10 V C -0.252 175.797 176.094 -0.075 0.000 1.025 10 V CA -0.757 61.466 62.300 -0.127 0.000 0.859 10 V CB 1.859 33.589 31.823 -0.154 0.000 0.988 10 V HN 0.569 nan 8.190 nan 0.000 0.431 11 V N 2.651 122.501 119.914 -0.106 0.000 2.914 11 V HA 0.753 4.868 4.120 -0.007 0.000 0.314 11 V C -0.575 175.408 176.094 -0.186 0.000 1.084 11 V CA -1.002 61.251 62.300 -0.078 0.000 0.963 11 V CB 2.079 33.920 31.823 0.030 0.000 1.025 11 V HN 0.872 nan 8.190 nan 0.000 0.432 12 R N 2.485 122.887 120.500 -0.164 0.000 2.445 12 R HA 0.775 5.111 4.340 -0.007 0.000 0.308 12 R C 0.000 176.166 176.300 -0.225 0.000 0.961 12 R CA -0.209 55.773 56.100 -0.197 0.000 0.862 12 R CB 1.776 31.993 30.300 -0.137 0.000 1.144 12 R HN 1.229 nan 8.270 nan 0.000 0.447 13 A N 3.412 126.056 122.820 -0.293 0.000 2.520 13 A HA 0.084 4.400 4.320 -0.007 0.000 0.245 13 A C 0.221 177.733 177.584 -0.120 0.000 1.072 13 A CA 0.083 51.986 52.037 -0.222 0.000 0.761 13 A CB 0.445 19.325 19.000 -0.200 0.000 1.004 13 A HN 0.742 nan 8.150 nan 0.000 0.499 14 K N 0.773 121.098 120.400 -0.125 0.000 2.354 14 K HA 0.371 4.686 4.320 -0.007 0.000 0.194 14 K C -0.957 175.138 176.600 -0.842 0.000 1.038 14 K CA 0.717 56.726 56.287 -0.464 0.000 1.052 14 K CB 0.136 32.308 32.500 -0.547 0.000 0.861 14 K HN 0.648 nan 8.250 nan 0.000 0.535 15 F N -0.580 119.386 119.950 0.026 0.000 2.645 15 F HA 0.338 4.861 4.527 -0.007 0.000 0.310 15 F C -0.201 175.738 175.800 0.231 0.000 1.102 15 F CA -1.320 56.684 58.000 0.007 0.000 0.952 15 F CB 1.213 40.021 39.000 -0.320 0.000 1.326 15 F HN -0.277 nan 8.300 nan 0.000 0.456 16 N N 0.770 119.682 118.700 0.353 0.000 2.479 16 N HA 0.392 5.128 4.740 -0.007 0.000 0.257 16 N C -1.598 174.083 175.510 0.285 0.000 1.232 16 N CA -0.045 53.156 53.050 0.251 0.000 0.920 16 N CB 0.827 39.398 38.487 0.139 0.000 1.105 16 N HN 0.419 nan 8.380 nan 0.000 0.444 17 F N 1.264 121.039 119.950 -0.291 0.000 2.573 17 F HA 0.249 4.771 4.527 -0.008 0.000 0.316 17 F C -1.093 174.474 175.800 -0.389 0.000 1.148 17 F CA -0.867 56.866 58.000 -0.446 0.000 0.940 17 F CB 1.649 40.057 39.000 -0.986 0.000 1.214 17 F HN 0.324 nan 8.300 nan 0.000 0.448 18 Q N 5.347 124.557 119.800 -0.984 0.000 2.307 18 Q HA 0.321 4.656 4.340 -0.007 0.000 0.262 18 Q C -0.979 174.375 176.000 -1.076 0.000 0.961 18 Q CA -0.650 54.710 55.803 -0.738 0.000 0.882 18 Q CB 1.432 29.939 28.738 -0.385 0.000 1.264 18 Q HN 0.687 nan 8.270 nan 0.000 0.446 19 Q N 2.020 121.476 119.800 -0.573 0.000 2.286 19 Q HA 0.054 4.389 4.340 -0.007 0.000 0.290 19 Q C -0.208 175.691 176.000 -0.168 0.000 1.049 19 Q CA 0.871 56.526 55.803 -0.247 0.000 0.923 19 Q CB 0.497 29.252 28.738 0.027 0.000 1.183 19 Q HN 0.837 nan 8.270 nan 0.000 0.383 20 T N -0.374 114.158 114.554 -0.036 0.000 3.040 20 T HA 0.187 4.533 4.350 -0.007 0.000 0.250 20 T C -0.181 174.521 174.700 0.002 0.000 1.058 20 T CA 0.150 62.242 62.100 -0.014 0.000 0.988 20 T CB 0.071 68.967 68.868 0.046 0.000 0.993 20 T HN 0.657 nan 8.240 nan 0.000 0.519 21 N N -0.455 118.264 118.700 0.032 0.000 2.525 21 N HA 0.554 5.290 4.740 -0.007 0.000 0.270 21 N C 0.971 176.516 175.510 0.060 0.000 1.321 21 N CA -0.134 52.928 53.050 0.019 0.000 0.797 21 N CB 1.107 39.579 38.487 -0.025 0.000 1.529 21 N HN 0.028 nan 8.380 nan 0.000 0.491 22 E N 0.135 120.365 120.200 0.050 0.000 2.153 22 E HA -0.186 4.160 4.350 -0.007 0.000 0.194 22 E C 0.749 177.420 176.600 0.119 0.000 0.988 22 E CA 1.896 58.339 56.400 0.071 0.000 0.811 22 E CB -0.762 28.969 29.700 0.051 0.000 0.746 22 E HN 0.770 nan 8.360 nan 0.000 0.466 23 D N -0.482 120.004 120.400 0.143 0.000 2.325 23 D HA 0.095 4.731 4.640 -0.007 0.000 0.225 23 D C 0.055 176.569 176.300 0.356 0.000 1.096 23 D CA -0.115 54.027 54.000 0.237 0.000 0.844 23 D CB -0.073 40.881 40.800 0.256 0.000 0.925 23 D HN 0.560 nan 8.370 nan 0.000 0.513 24 E N -0.244 120.145 120.200 0.315 0.000 2.222 24 E HA 0.409 4.755 4.350 -0.007 0.000 0.272 24 E C -0.788 176.069 176.600 0.429 0.000 0.982 24 E CA -1.126 55.550 56.400 0.459 0.000 0.842 24 E CB 1.838 31.833 29.700 0.492 0.000 1.144 24 E HN 0.002 nan 8.360 nan 0.000 0.397 25 L N 1.073 122.632 121.223 0.561 0.000 2.421 25 L HA 0.299 4.635 4.340 -0.007 0.000 0.263 25 L C -0.439 176.702 176.870 0.452 0.000 1.122 25 L CA 0.276 55.412 54.840 0.494 0.000 0.804 25 L CB 1.602 44.004 42.059 0.572 0.000 1.150 25 L HN 0.385 nan 8.230 nan 0.000 0.457 26 S N 2.623 118.502 115.700 0.299 0.000 2.502 26 S HA 0.815 5.281 4.470 -0.007 0.000 0.304 26 S C -1.067 173.640 174.600 0.178 0.000 1.097 26 S CA -0.365 57.886 58.200 0.085 0.000 1.045 26 S CB 1.017 64.229 63.200 0.020 0.000 1.019 26 S HN 0.395 nan 8.310 nan 0.000 0.481 27 F N -0.813 119.217 119.950 0.134 0.000 2.745 27 F HA 0.837 5.359 4.527 -0.007 0.000 0.316 27 F C -0.509 175.324 175.800 0.055 0.000 1.155 27 F CA -1.050 56.947 58.000 -0.004 0.000 0.937 27 F CB 0.783 39.630 39.000 -0.255 0.000 1.361 27 F HN 0.327 nan 8.300 nan 0.000 0.472 28 S N 0.008 115.893 115.700 0.308 0.000 2.568 28 S HA 0.423 4.889 4.470 -0.007 0.000 0.302 28 S C -0.970 173.767 174.600 0.227 0.000 1.082 28 S CA -1.057 57.274 58.200 0.217 0.000 1.009 28 S CB 1.696 64.975 63.200 0.132 0.000 1.069 28 S HN 0.777 nan 8.310 nan 0.000 0.500 29 K N 0.493 120.990 120.400 0.163 0.000 2.524 29 K HA 0.240 4.556 4.320 -0.007 0.000 0.279 29 K C 1.188 177.797 176.600 0.015 0.000 0.993 29 K CA 1.294 57.621 56.287 0.067 0.000 1.030 29 K CB -0.318 32.179 32.500 -0.006 0.000 0.891 29 K HN 0.911 nan 8.250 nan 0.000 0.488 30 G N 3.041 111.818 108.800 -0.038 0.000 2.258 30 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.233 30 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.233 30 G C -0.331 174.536 174.900 -0.054 0.000 1.006 30 G CA 0.106 45.178 45.100 -0.048 0.000 0.620 30 G HN 0.724 nan 8.290 nan 0.000 0.511 31 D N 0.673 121.039 120.400 -0.056 0.000 2.423 31 D HA 0.427 5.063 4.640 -0.007 0.000 0.238 31 D C 0.605 176.783 176.300 -0.202 0.000 1.142 31 D CA 0.285 54.226 54.000 -0.098 0.000 0.884 31 D CB 1.599 42.279 40.800 -0.199 0.000 1.199 31 D HN 0.261 nan 8.370 nan 0.000 0.438 32 V N 3.462 123.309 119.914 -0.113 0.000 2.394 32 V HA 0.405 4.521 4.120 -0.007 0.000 0.282 32 V C 0.440 176.436 176.094 -0.162 0.000 1.031 32 V CA -0.629 61.577 62.300 -0.158 0.000 0.881 32 V CB 1.115 32.882 31.823 -0.093 0.000 0.982 32 V HN 0.311 nan 8.190 nan 0.000 0.451 33 I N 4.089 124.472 120.570 -0.311 0.000 2.509 33 I HA 0.451 4.617 4.170 -0.007 0.000 0.293 33 I C -0.384 175.593 176.117 -0.233 0.000 1.020 33 I CA -0.641 60.501 61.300 -0.264 0.000 1.088 33 I CB 1.760 39.413 38.000 -0.578 0.000 1.267 33 I HN 0.554 nan 8.210 nan 0.000 0.430 34 H N 5.333 124.388 119.070 -0.024 0.000 2.594 34 H HA 0.297 4.849 4.556 -0.008 0.000 0.304 34 H C -0.568 174.784 175.328 0.039 0.000 1.068 34 H CA -0.604 55.448 56.048 0.007 0.000 1.308 34 H CB 1.801 31.566 29.762 0.004 0.000 1.409 34 H HN 0.229 nan 8.280 nan 0.000 0.460 35 V N 4.037 124.032 119.914 0.136 0.000 2.555 35 V HA -0.042 4.074 4.120 -0.007 0.000 0.286 35 V C 1.500 177.612 176.094 0.029 0.000 1.044 35 V CA 0.314 62.691 62.300 0.128 0.000 1.026 35 V CB 1.141 33.015 31.823 0.085 0.000 0.981 35 V HN 0.912 nan 8.190 nan 0.000 0.480 36 T N 2.128 116.674 114.554 -0.013 0.000 3.018 36 T HA 0.263 4.609 4.350 -0.007 0.000 0.246 36 T C 0.710 175.329 174.700 -0.134 0.000 1.026 36 T CA -0.064 61.993 62.100 -0.071 0.000 1.081 36 T CB 0.308 69.129 68.868 -0.077 0.000 0.970 36 T HN 0.505 nan 8.240 nan 0.000 0.475 37 R N 0.823 121.200 120.500 -0.206 0.000 2.514 37 R HA 0.654 4.990 4.340 -0.007 0.000 0.296 37 R C -1.845 174.255 176.300 -0.333 0.000 1.012 37 R CA -0.549 55.417 56.100 -0.223 0.000 0.897 37 R CB 2.741 32.916 30.300 -0.208 0.000 1.184 37 R HN 0.064 nan 8.270 nan 0.000 0.440 38 V N 3.286 122.935 119.914 -0.442 0.000 2.394 38 V HA 0.354 4.469 4.120 -0.007 0.000 0.282 38 V C -0.031 175.871 176.094 -0.321 0.000 1.031 38 V CA -0.268 61.526 62.300 -0.843 0.000 0.881 38 V CB 1.467 32.743 31.823 -0.911 0.000 0.982 38 V HN 0.748 nan 8.190 nan 0.000 0.451 39 E N 1.719 121.868 120.200 -0.086 0.000 2.383 39 E HA 0.401 4.746 4.350 -0.007 0.000 0.275 39 E C -0.905 175.877 176.600 0.303 0.000 0.918 39 E CA -0.742 55.757 56.400 0.164 0.000 0.764 39 E CB 2.773 32.636 29.700 0.271 0.000 1.252 39 E HN 0.698 nan 8.360 nan 0.000 0.449 40 E N -0.275 120.047 120.200 0.204 0.000 2.371 40 E HA 0.512 4.858 4.350 -0.007 0.000 0.257 40 E C 0.792 177.498 176.600 0.177 0.000 1.134 40 E CA 0.153 56.669 56.400 0.193 0.000 0.919 40 E CB 1.005 30.777 29.700 0.120 0.000 1.025 40 E HN 0.972 nan 8.360 nan 0.000 0.438 41 G N -0.707 108.181 108.800 0.146 0.000 2.192 41 G HA2 0.138 4.093 3.960 -0.007 0.000 0.193 41 G HA3 0.138 4.093 3.960 -0.007 0.000 0.193 41 G C 1.128 176.136 174.900 0.181 0.000 0.999 41 G CA 0.440 45.624 45.100 0.141 0.000 0.659 41 G HN 2.105 nan 8.290 nan 0.000 0.503 42 G N -2.009 106.850 108.800 0.099 0.000 2.175 42 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.244 42 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.244 42 G C 0.015 174.695 174.900 -0.367 0.000 0.982 42 G CA 0.570 45.595 45.100 -0.124 0.000 0.641 42 G HN 1.270 nan 8.290 nan 0.000 0.527 43 W N -0.678 120.610 121.300 -0.021 0.000 2.781 43 W HA 0.770 5.429 4.660 -0.002 0.000 0.333 43 W C -0.692 176.038 176.519 0.352 0.000 1.047 43 W CA -1.258 56.101 57.345 0.024 0.000 1.236 43 W CB 1.040 30.512 29.460 0.019 0.000 1.394 43 W HN 0.057 nan 8.180 nan 0.000 0.466 44 W N 1.678 122.910 121.300 -0.113 0.000 2.736 44 W HA 0.510 5.165 4.660 -0.008 0.000 0.355 44 W C -0.260 175.929 176.519 -0.551 0.000 1.102 44 W CA -1.753 55.405 57.345 -0.312 0.000 1.164 44 W CB 1.269 30.341 29.460 -0.647 0.000 1.422 44 W HN 0.174 nan 8.180 nan 0.000 0.572 45 E N 0.463 120.407 120.200 -0.427 0.000 2.195 45 E HA 0.664 5.010 4.350 -0.007 0.000 0.271 45 E C -0.285 176.329 176.600 0.023 0.000 0.923 45 E CA -0.362 55.669 56.400 -0.615 0.000 0.790 45 E CB 1.812 30.702 29.700 -1.350 0.000 1.155 45 E HN 0.603 nan 8.360 nan 0.000 0.402 46 G N 0.959 109.907 108.800 0.247 0.000 2.645 46 G HA2 0.440 4.396 3.960 -0.007 0.000 0.292 46 G HA3 0.440 4.396 3.960 -0.007 0.000 0.292 46 G C -1.028 173.960 174.900 0.146 0.000 1.415 46 G CA -0.526 44.727 45.100 0.255 0.000 0.785 46 G HN 0.494 nan 8.290 nan 0.000 0.483 47 T N -2.049 112.584 114.554 0.132 0.000 2.888 47 T HA 0.761 5.107 4.350 -0.007 0.000 0.284 47 T C -0.814 174.003 174.700 0.194 0.000 1.017 47 T CA -0.677 61.499 62.100 0.128 0.000 1.022 47 T CB 1.960 70.873 68.868 0.074 0.000 1.013 47 T HN 0.987 nan 8.240 nan 0.000 0.465 48 H N 0.792 119.897 119.070 0.058 0.000 3.129 48 H HA 0.333 4.884 4.556 -0.008 0.000 0.342 48 H C 0.463 175.828 175.328 0.062 0.000 1.092 48 H CA 0.455 56.536 56.048 0.056 0.000 1.310 48 H CB 0.565 30.343 29.762 0.026 0.000 1.932 48 H HN 1.266 nan 8.280 nan 0.000 0.507 49 N N 1.797 120.177 118.700 -0.534 0.000 2.708 49 N HA -0.213 4.523 4.740 -0.007 0.000 0.249 49 N C 1.490 176.913 175.510 -0.145 0.000 1.097 49 N CA 2.074 54.886 53.050 -0.396 0.000 0.710 49 N CB -2.263 nan 38.487 nan 0.000 1.032 49 N HN 1.830 nan 8.380 nan 0.000 0.551 50 G N -2.246 106.505 108.800 -0.083 0.000 2.195 50 G HA2 -0.094 3.861 3.960 -0.007 0.000 0.246 50 G HA3 -0.094 3.861 3.960 -0.007 0.000 0.246 50 G C -0.007 174.893 174.900 -0.000 0.000 0.984 50 G CA 1.293 46.372 45.100 -0.035 0.000 0.633 50 G HN 2.044 nan 8.290 nan 0.000 0.525 51 R N -0.723 119.792 120.500 0.026 0.000 2.888 51 R HA 0.791 5.127 4.340 -0.007 0.000 0.266 51 R C -1.146 175.206 176.300 0.085 0.000 1.020 51 R CA -0.532 55.603 56.100 0.059 0.000 0.963 51 R CB 1.301 31.648 30.300 0.079 0.000 1.197 51 R HN 0.033 nan 8.270 nan 0.000 0.481 52 T N 0.467 115.068 114.554 0.077 0.000 2.779 52 T HA 0.697 5.043 4.350 -0.007 0.000 0.280 52 T C -0.522 174.231 174.700 0.088 0.000 0.987 52 T CA -0.404 61.735 62.100 0.065 0.000 0.966 52 T CB 1.590 70.469 68.868 0.019 0.000 0.933 52 T HN 0.804 nan 8.240 nan 0.000 0.442 53 G N 1.430 110.294 108.800 0.107 0.000 2.608 53 G HA2 0.545 4.500 3.960 -0.007 0.000 0.291 53 G HA3 0.545 4.500 3.960 -0.007 0.000 0.291 53 G C -2.005 173.014 174.900 0.197 0.000 1.425 53 G CA -0.981 44.221 45.100 0.171 0.000 0.787 53 G HN 0.582 nan 8.290 nan 0.000 0.484 54 W N -0.042 121.480 121.300 0.370 0.000 2.303 54 W HA 0.675 5.332 4.660 -0.004 0.000 0.334 54 W C 0.089 176.995 176.519 0.644 0.000 1.197 54 W CA -0.018 57.573 57.345 0.411 0.000 1.262 54 W CB 1.176 30.795 29.460 0.264 0.000 1.153 54 W HN 0.525 nan 8.180 nan 0.000 0.596 55 F N 0.094 120.455 119.950 0.684 0.000 2.668 55 F HA 0.602 5.125 4.527 -0.007 0.000 0.309 55 F C -2.871 172.740 175.800 -0.316 0.000 1.117 55 F CA -3.560 54.561 58.000 0.201 0.000 0.951 55 F CB 0.800 39.953 39.000 0.255 0.000 1.323 55 F HN -0.021 nan 8.300 nan 0.000 0.451 56 P HA 0.073 nan 4.420 nan 0.000 0.270 56 P C 0.471 177.407 177.300 -0.606 0.000 1.242 56 P CA 0.140 62.481 63.100 -1.266 0.000 0.768 56 P CB 1.438 32.271 31.700 -1.445 0.000 0.820 57 S N 2.988 118.220 115.700 -0.779 0.000 2.442 57 S HA -0.173 4.292 4.470 -0.007 0.000 0.236 57 S C 1.287 175.572 174.600 -0.525 0.000 1.007 57 S CA 0.927 58.571 58.200 -0.926 0.000 0.965 57 S CB -0.976 61.218 63.200 -1.678 0.000 0.773 57 S HN 0.498 nan 8.310 nan 0.000 0.504 58 N N -0.009 118.501 118.700 -0.317 0.000 2.461 58 N HA -0.015 4.721 4.740 -0.007 0.000 0.188 58 N C 0.405 175.977 175.510 0.104 0.000 1.134 58 N CA 0.203 53.184 53.050 -0.115 0.000 0.878 58 N CB -0.710 37.715 38.487 -0.104 0.000 0.972 58 N HN 0.452 nan 8.380 nan 0.000 0.456 59 Y N 0.505 120.751 120.300 -0.091 0.000 2.457 59 Y HA 0.256 4.802 4.550 -0.006 0.000 0.263 59 Y C 1.025 177.003 175.900 0.130 0.000 1.164 59 Y CA -0.723 57.471 58.100 0.156 0.000 1.274 59 Y CB 0.324 38.897 38.460 0.188 0.000 1.097 59 Y HN 0.049 nan 8.280 nan 0.000 0.523 60 V N -1.844 118.129 119.914 0.099 0.000 3.074 60 V HA 0.693 4.809 4.120 -0.007 0.000 0.314 60 V C -0.777 175.283 176.094 -0.057 0.000 1.117 60 V CA -1.400 60.883 62.300 -0.029 0.000 1.014 60 V CB 2.660 34.444 31.823 -0.066 0.000 1.057 60 V HN -0.011 nan 8.190 nan 0.000 0.438 61 R N 1.202 121.665 120.500 -0.062 0.000 2.532 61 R HA 0.423 4.759 4.340 -0.007 0.000 0.297 61 R C -0.478 175.814 176.300 -0.013 0.000 0.984 61 R CA -0.440 55.636 56.100 -0.039 0.000 0.884 61 R CB 1.907 32.174 30.300 -0.054 0.000 1.182 61 R HN 1.050 nan 8.270 nan 0.000 0.442 62 E N 4.840 125.064 120.200 0.040 0.000 2.384 62 E HA 0.035 4.381 4.350 -0.007 0.000 0.266 62 E C -0.488 176.119 176.600 0.013 0.000 1.012 62 E CA -0.186 56.250 56.400 0.061 0.000 0.901 62 E CB 0.669 30.442 29.700 0.121 0.000 0.967 62 E HN 0.506 nan 8.360 nan 0.000 0.435 63 I N 4.981 125.546 120.570 -0.009 0.000 2.294 63 I HA 0.076 4.242 4.170 -0.007 0.000 0.295 63 I C 0.107 176.220 176.117 -0.006 0.000 1.098 63 I CA -0.277 61.010 61.300 -0.021 0.000 1.277 63 I CB 0.372 38.347 38.000 -0.042 0.000 1.434 63 I HN 0.290 nan 8.210 nan 0.000 0.498 64 K N 7.360 127.760 120.400 0.001 0.000 2.298 64 K HA 0.366 4.682 4.320 -0.007 0.000 0.280 64 K C -2.163 174.439 176.600 0.002 0.000 1.032 64 K CA -1.036 55.255 56.287 0.008 0.000 0.958 64 K CB 0.397 32.904 32.500 0.012 0.000 0.978 64 K HN 0.275 nan 8.250 nan 0.000 0.472 65 P HA 0.358 nan 4.420 nan 0.000 0.279 65 P C -0.958 176.344 177.300 0.004 0.000 1.252 65 P CA -0.687 62.414 63.100 0.003 0.000 0.811 65 P CB 1.520 33.222 31.700 0.004 0.000 1.035 66 S N 0.000 115.701 115.700 0.002 0.000 2.498 66 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 66 S CA 0.000 58.201 58.200 0.001 0.000 1.107 66 S CB 0.000 63.201 63.200 0.002 0.000 0.593 66 S HN 0.000 nan 8.310 nan 0.000 0.517