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 3ej3_1_I DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPDY VPGN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.381 177.300 0.135 0.000 1.155 1 P CA 0.000 63.146 63.100 0.076 0.000 0.800 1 P CB 0.000 31.732 31.700 0.054 0.000 0.726 2 M N 1.463 121.153 119.600 0.151 0.000 2.326 2 M HA 0.575 5.060 4.480 0.010 0.000 0.306 2 M C -1.019 175.419 176.300 0.230 0.000 1.054 2 M CA -0.323 55.136 55.300 0.265 0.000 0.922 2 M CB 1.881 34.621 32.600 0.235 0.000 1.632 2 M HN 0.137 nan 8.290 nan 0.000 0.436 3 I N 1.716 122.456 120.570 0.283 0.000 2.509 3 I HA 0.680 4.856 4.170 0.010 0.000 0.293 3 I C -0.330 176.004 176.117 0.361 0.000 1.020 3 I CA -0.627 60.827 61.300 0.257 0.000 1.088 3 I CB 1.781 39.877 38.000 0.160 0.000 1.267 3 I HN 0.805 nan 8.210 nan 0.000 0.430 4 S N 3.743 119.606 115.700 0.271 0.000 2.568 4 S HA 0.674 5.150 4.470 0.010 0.000 0.293 4 S C -0.806 173.937 174.600 0.237 0.000 1.089 4 S CA -0.728 57.593 58.200 0.202 0.000 0.945 4 S CB 2.225 65.499 63.200 0.123 0.000 1.077 4 S HN 0.762 nan 8.310 nan 0.000 0.485 5 C N 2.019 121.418 119.300 0.165 0.000 2.381 5 C HA 0.606 5.072 4.460 0.010 0.000 0.328 5 C C -1.266 173.777 174.990 0.089 0.000 1.190 5 C CA -0.454 58.666 59.018 0.169 0.000 1.369 5 C CB -0.633 27.275 27.740 0.279 0.000 2.029 5 C HN 1.005 nan 8.230 nan 0.000 0.448 6 D N 6.544 127.023 120.400 0.132 0.000 2.280 6 D HA 0.665 5.310 4.640 0.010 0.000 0.243 6 D C 0.097 176.556 176.300 0.264 0.000 1.129 6 D CA 0.346 54.480 54.000 0.224 0.000 0.848 6 D CB 1.019 41.970 40.800 0.252 0.000 1.107 6 D HN 0.815 nan 8.370 nan 0.000 0.471 7 M N -0.500 119.210 119.600 0.183 0.000 2.773 7 M HA 0.506 4.992 4.480 0.010 0.000 0.270 7 M C -1.287 174.834 176.300 -0.298 0.000 1.238 7 M CA -1.098 54.046 55.300 -0.260 0.000 0.832 7 M CB 1.872 34.335 32.600 -0.229 0.000 1.672 7 M HN -0.065 nan 8.290 nan 0.000 0.480 8 R N 1.108 121.239 120.500 -0.614 0.000 2.590 8 R HA 0.208 4.554 4.340 0.010 0.000 0.274 8 R C -0.926 175.319 176.300 -0.093 0.000 1.061 8 R CA -0.205 55.739 56.100 -0.259 0.000 1.081 8 R CB 0.379 30.539 30.300 -0.232 0.000 0.984 8 R HN 0.645 nan 8.270 nan 0.000 0.448 9 Y N 0.798 121.078 120.300 -0.032 0.000 2.702 9 Y HA 0.070 4.626 4.550 0.009 0.000 0.336 9 Y C 1.287 177.177 175.900 -0.018 0.000 1.235 9 Y CA 2.004 60.091 58.100 -0.021 0.000 1.492 9 Y CB 0.642 39.123 38.460 0.036 0.000 1.308 9 Y HN 0.842 nan 8.280 nan 0.000 0.589 10 G N 3.510 111.992 108.800 -0.529 0.000 2.425 10 G HA2 -0.169 3.797 3.960 0.010 0.000 0.177 10 G HA3 -0.169 3.797 3.960 0.010 0.000 0.177 10 G C -0.183 174.594 174.900 -0.205 0.000 0.999 10 G CA -0.623 44.353 45.100 -0.206 0.000 0.723 10 G HN 0.602 nan 8.290 nan 0.000 0.491 11 R N 2.029 122.307 120.500 -0.370 0.000 2.539 11 R HA 0.563 4.909 4.340 0.010 0.000 0.275 11 R C 1.226 177.418 176.300 -0.181 0.000 1.077 11 R CA 0.685 56.629 56.100 -0.260 0.000 1.097 11 R CB 0.611 30.741 30.300 -0.284 0.000 1.018 11 R HN 0.387 nan 8.270 nan 0.000 0.483 12 T N -1.468 113.027 114.554 -0.097 0.000 2.828 12 T HA 0.077 4.433 4.350 0.010 0.000 0.290 12 T C 0.614 175.271 174.700 -0.071 0.000 1.019 12 T CA -0.740 61.316 62.100 -0.073 0.000 1.031 12 T CB 0.752 69.601 68.868 -0.033 0.000 1.001 12 T HN 0.425 nan 8.240 nan 0.000 0.531 13 D N 0.355 120.722 120.400 -0.055 0.000 2.133 13 D HA -0.101 4.544 4.640 0.010 0.000 0.195 13 D C 2.115 178.398 176.300 -0.029 0.000 0.997 13 D CA 1.183 55.158 54.000 -0.042 0.000 0.840 13 D CB -0.095 40.688 40.800 -0.029 0.000 0.947 13 D HN 0.615 nan 8.370 nan 0.000 0.452 14 E N 0.510 120.696 120.200 -0.023 0.000 2.085 14 E HA -0.182 4.173 4.350 0.010 0.000 0.194 14 E C 2.152 178.742 176.600 -0.017 0.000 0.994 14 E CA 0.832 57.223 56.400 -0.016 0.000 0.801 14 E CB -0.255 29.438 29.700 -0.012 0.000 0.743 14 E HN 0.512 nan 8.360 nan 0.000 0.453 15 Q N 0.305 120.090 119.800 -0.025 0.000 2.084 15 Q HA -0.115 4.231 4.340 0.010 0.000 0.202 15 Q C 2.151 178.138 176.000 -0.021 0.000 0.978 15 Q CA 1.188 56.974 55.803 -0.028 0.000 0.844 15 Q CB -0.060 28.651 28.738 -0.045 0.000 0.898 15 Q HN 0.182 nan 8.270 nan 0.000 0.426 16 K N 0.260 120.645 120.400 -0.025 0.000 2.148 16 K HA -0.095 4.231 4.320 0.010 0.000 0.204 16 K C 2.070 178.694 176.600 0.041 0.000 1.050 16 K CA 0.853 57.142 56.287 0.005 0.000 0.942 16 K CB -0.005 32.476 32.500 -0.032 0.000 0.724 16 K HN 0.104 nan 8.250 nan 0.000 0.446 17 R N 0.343 120.851 120.500 0.013 0.000 2.092 17 R HA -0.034 4.312 4.340 0.010 0.000 0.231 17 R C 2.372 178.676 176.300 0.006 0.000 1.119 17 R CA 1.072 57.181 56.100 0.015 0.000 0.970 17 R CB -0.261 30.040 30.300 0.002 0.000 0.864 17 R HN 0.160 nan 8.270 nan 0.000 0.440 18 A N 1.338 124.156 122.820 -0.004 0.000 1.902 18 A HA -0.160 4.166 4.320 0.010 0.000 0.217 18 A C 2.083 179.651 177.584 -0.026 0.000 1.181 18 A CA 1.045 53.073 52.037 -0.016 0.000 0.623 18 A CB -0.443 18.547 19.000 -0.017 0.000 0.818 18 A HN 0.231 nan 8.150 nan 0.000 0.443 19 L N 0.813 122.030 121.223 -0.009 0.000 2.017 19 L HA -0.149 4.197 4.340 0.010 0.000 0.208 19 L C 2.806 179.611 176.870 -0.108 0.000 1.073 19 L CA 2.845 57.669 54.840 -0.028 0.000 0.745 19 L CB -0.661 41.427 42.059 0.048 0.000 0.894 19 L HN 0.510 nan 8.230 nan 0.000 0.432 20 S N -0.386 115.306 115.700 -0.013 0.000 2.368 20 S HA -0.166 4.310 4.470 0.010 0.000 0.225 20 S C 2.153 176.663 174.600 -0.149 0.000 1.030 20 S CA 0.965 59.095 58.200 -0.115 0.000 0.999 20 S CB -1.117 62.178 63.200 0.159 0.000 0.844 20 S HN 0.532 nan 8.310 nan 0.000 0.459 21 A N 2.025 124.800 122.820 -0.075 0.000 1.883 21 A HA 0.160 4.486 4.320 0.010 0.000 0.217 21 A C 2.432 179.960 177.584 -0.093 0.000 1.186 21 A CA 1.781 53.778 52.037 -0.067 0.000 0.624 21 A CB -1.825 17.151 19.000 -0.041 0.000 0.822 21 A HN 0.683 nan 8.150 nan 0.000 0.444 22 G N -0.396 108.340 108.800 -0.106 0.000 2.404 22 G HA2 -0.113 3.853 3.960 0.010 0.000 0.215 22 G HA3 -0.113 3.853 3.960 0.010 0.000 0.215 22 G C 1.575 176.388 174.900 -0.145 0.000 1.174 22 G CA 0.978 46.014 45.100 -0.106 0.000 0.780 22 G HN 0.420 nan 8.290 nan 0.000 0.537 23 L N -0.386 120.697 121.223 -0.235 0.000 2.056 23 L HA -0.016 4.330 4.340 0.010 0.000 0.207 23 L C 2.785 179.511 176.870 -0.241 0.000 1.078 23 L CA 0.244 54.907 54.840 -0.295 0.000 0.749 23 L CB -0.391 41.337 42.059 -0.552 0.000 0.901 23 L HN 0.122 nan 8.230 nan 0.000 0.433 24 L N -0.279 120.807 121.223 -0.229 0.000 2.046 24 L HA -0.188 4.158 4.340 0.010 0.000 0.208 24 L C 2.722 179.537 176.870 -0.090 0.000 1.077 24 L CA 1.597 56.354 54.840 -0.140 0.000 0.747 24 L CB -0.804 41.193 42.059 -0.102 0.000 0.896 24 L HN 0.176 nan 8.230 nan 0.000 0.432 25 R N -0.252 120.196 120.500 -0.085 0.000 2.080 25 R HA -0.168 4.177 4.340 0.010 0.000 0.236 25 R C 2.272 178.538 176.300 -0.056 0.000 1.137 25 R CA 2.241 58.305 56.100 -0.059 0.000 0.943 25 R CB -0.318 29.949 30.300 -0.054 0.000 0.846 25 R HN 0.362 nan 8.270 nan 0.000 0.431 26 V N -1.010 118.863 119.914 -0.069 0.000 2.427 26 V HA -0.143 3.983 4.120 0.010 0.000 0.248 26 V C 2.264 178.327 176.094 -0.050 0.000 1.051 26 V CA 1.296 63.562 62.300 -0.057 0.000 1.048 26 V CB -0.561 31.226 31.823 -0.061 0.000 0.666 26 V HN 0.200 nan 8.190 nan 0.000 0.456 27 I N 1.096 121.629 120.570 -0.063 0.000 2.315 27 I HA -0.145 4.031 4.170 0.010 0.000 0.248 27 I C 2.871 178.971 176.117 -0.028 0.000 1.117 27 I CA 2.063 63.336 61.300 -0.045 0.000 1.404 27 I CB -1.114 36.853 38.000 -0.055 0.000 1.071 27 I HN 0.534 nan 8.210 nan 0.000 0.419 28 S N 0.751 116.432 115.700 -0.031 0.000 2.356 28 S HA -0.200 4.276 4.470 0.010 0.000 0.223 28 S C 1.850 176.441 174.600 -0.016 0.000 1.032 28 S CA 1.465 59.654 58.200 -0.019 0.000 1.005 28 S CB -0.096 63.092 63.200 -0.020 0.000 0.867 28 S HN 0.468 nan 8.310 nan 0.000 0.449 29 E N 0.665 120.852 120.200 -0.021 0.000 2.106 29 E HA -0.057 4.299 4.350 0.010 0.000 0.192 29 E C 2.357 178.949 176.600 -0.014 0.000 0.984 29 E CA 0.991 57.382 56.400 -0.017 0.000 0.806 29 E CB -0.275 29.413 29.700 -0.019 0.000 0.750 29 E HN 0.648 nan 8.360 nan 0.000 0.458 30 A N 1.236 124.046 122.820 -0.015 0.000 1.929 30 A HA -0.116 4.210 4.320 0.010 0.000 0.216 30 A C 2.378 179.958 177.584 -0.007 0.000 1.176 30 A CA 1.788 53.819 52.037 -0.011 0.000 0.628 30 A CB -0.525 18.467 19.000 -0.014 0.000 0.816 30 A HN 0.349 nan 8.150 nan 0.000 0.444 31 T N -5.111 109.439 114.554 -0.005 0.000 3.044 31 T HA 0.403 4.758 4.350 0.010 0.000 0.250 31 T C 1.450 176.150 174.700 0.001 0.000 1.081 31 T CA 1.106 63.206 62.100 -0.000 0.000 1.040 31 T CB 0.205 69.075 68.868 0.004 0.000 0.962 31 T HN 1.633 nan 8.240 nan 0.000 0.506 32 G N 1.401 110.201 108.800 -0.001 0.000 2.168 32 G HA2 -0.228 3.738 3.960 0.010 0.000 0.263 32 G HA3 -0.228 3.738 3.960 0.010 0.000 0.263 32 G C -0.154 174.747 174.900 0.002 0.000 0.977 32 G CA 0.155 45.255 45.100 -0.000 0.000 0.659 32 G HN 0.605 nan 8.290 nan 0.000 0.533 33 E N 1.397 121.599 120.200 0.004 0.000 2.266 33 E HA 0.343 4.699 4.350 0.010 0.000 0.277 33 E C -2.102 174.502 176.600 0.006 0.000 1.018 33 E CA -1.691 54.713 56.400 0.008 0.000 0.840 33 E CB 1.608 31.316 29.700 0.014 0.000 1.082 33 E HN 0.243 nan 8.360 nan 0.000 0.395 34 P HA 0.110 nan 4.420 nan 0.000 0.272 34 P C 0.364 177.670 177.300 0.010 0.000 1.223 34 P CA -0.092 63.013 63.100 0.007 0.000 0.784 34 P CB 0.904 32.610 31.700 0.010 0.000 0.923 35 R N 0.923 121.426 120.500 0.005 0.000 2.170 35 R HA -0.181 4.165 4.340 0.010 0.000 0.242 35 R C 1.650 177.962 176.300 0.020 0.000 1.145 35 R CA 1.699 57.801 56.100 0.004 0.000 0.984 35 R CB -0.324 29.973 30.300 -0.005 0.000 0.869 35 R HN 0.543 nan 8.270 nan 0.000 0.455 36 E N -0.117 120.098 120.200 0.025 0.000 2.418 36 E HA -0.067 4.289 4.350 0.010 0.000 0.197 36 E C 0.646 177.277 176.600 0.053 0.000 1.026 36 E CA 0.605 57.028 56.400 0.037 0.000 0.862 36 E CB 0.068 29.787 29.700 0.030 0.000 0.799 36 E HN 0.225 nan 8.360 nan 0.000 0.518 37 N N -0.057 118.672 118.700 0.048 0.000 2.268 37 N HA 0.152 4.897 4.740 0.010 0.000 0.204 37 N C -0.641 174.917 175.510 0.080 0.000 1.124 37 N CA 0.162 53.246 53.050 0.058 0.000 0.838 37 N CB 0.523 39.033 38.487 0.039 0.000 0.994 37 N HN 0.140 nan 8.380 nan 0.000 0.489 38 I N 0.984 121.606 120.570 0.086 0.000 2.390 38 I HA 0.213 4.388 4.170 0.010 0.000 0.283 38 I C -0.585 175.629 176.117 0.162 0.000 1.016 38 I CA -0.935 60.426 61.300 0.102 0.000 1.151 38 I CB 0.815 38.840 38.000 0.041 0.000 1.293 38 I HN -0.110 nan 8.210 nan 0.000 0.458 39 F N 8.054 128.048 119.950 0.073 0.000 2.399 39 F HA 0.523 5.055 4.527 0.009 0.000 0.342 39 F C -1.037 174.878 175.800 0.191 0.000 1.106 39 F CA -0.314 57.746 58.000 0.100 0.000 1.196 39 F CB 0.796 39.836 39.000 0.065 0.000 1.163 39 F HN 0.286 nan 8.300 nan 0.000 0.547 40 F N 7.081 126.475 119.950 -0.927 0.000 2.561 40 F HA 0.628 5.160 4.527 0.009 0.000 0.313 40 F C -1.979 173.312 175.800 -0.848 0.000 1.126 40 F CA -1.320 56.298 58.000 -0.635 0.000 0.918 40 F CB 1.377 40.196 39.000 -0.303 0.000 1.199 40 F HN 0.376 nan 8.300 nan 0.000 0.444 41 V N 7.831 127.206 119.914 -0.898 0.000 2.588 41 V HA 0.586 4.712 4.120 0.010 0.000 0.304 41 V C -0.960 174.638 176.094 -0.826 0.000 1.042 41 V CA -0.651 61.191 62.300 -0.765 0.000 0.877 41 V CB 1.866 33.565 31.823 -0.207 0.000 0.996 41 V HN 0.689 nan 8.190 nan 0.000 0.425 42 I N 7.274 127.403 120.570 -0.735 0.000 2.331 42 I HA 0.527 4.703 4.170 0.010 0.000 0.292 42 I C 0.246 176.253 176.117 -0.184 0.000 0.998 42 I CA -0.382 60.661 61.300 -0.428 0.000 1.267 42 I CB 1.151 38.932 38.000 -0.365 0.000 1.386 42 I HN 0.478 nan 8.210 nan 0.000 0.476 43 R N 6.056 126.514 120.500 -0.070 0.000 2.310 43 R HA 0.421 4.766 4.340 0.010 0.000 0.324 43 R C -0.804 175.547 176.300 0.084 0.000 0.955 43 R CA -0.641 55.465 56.100 0.010 0.000 0.830 43 R CB 1.480 31.799 30.300 0.031 0.000 1.154 43 R HN 0.579 nan 8.270 nan 0.000 0.458 44 E N 1.016 121.276 120.200 0.100 0.000 2.231 44 E HA 0.507 4.863 4.350 0.010 0.000 0.277 44 E C -0.115 176.620 176.600 0.226 0.000 0.999 44 E CA -0.608 55.898 56.400 0.177 0.000 0.827 44 E CB 2.050 31.875 29.700 0.208 0.000 1.101 44 E HN 0.687 nan 8.360 nan 0.000 0.393 45 G N 0.535 109.545 108.800 0.350 0.000 2.694 45 G HA2 0.378 4.344 3.960 0.010 0.000 0.290 45 G HA3 0.378 4.344 3.960 0.010 0.000 0.290 45 G C -0.600 174.515 174.900 0.358 0.000 1.386 45 G CA -0.728 44.566 45.100 0.324 0.000 0.872 45 G HN 0.495 nan 8.290 nan 0.000 0.475 46 S N -0.821 115.018 115.700 0.232 0.000 2.589 46 S HA 0.419 4.895 4.470 0.010 0.000 0.265 46 S C 1.737 176.531 174.600 0.322 0.000 1.342 46 S CA 0.454 58.781 58.200 0.211 0.000 1.005 46 S CB 1.230 64.499 63.200 0.114 0.000 0.909 46 S HN 1.435 nan 8.310 nan 0.000 0.555 47 G N 0.428 109.379 108.800 0.251 0.000 2.422 47 G HA2 -0.164 3.802 3.960 0.010 0.000 0.218 47 G HA3 -0.164 3.802 3.960 0.010 0.000 0.218 47 G C 1.144 176.232 174.900 0.314 0.000 1.146 47 G CA 0.778 46.042 45.100 0.274 0.000 0.769 47 G HN 0.728 nan 8.290 nan 0.000 0.547 48 I N 1.419 122.130 120.570 0.234 0.000 2.530 48 I HA -0.104 4.072 4.170 0.010 0.000 0.257 48 I C 1.681 177.975 176.117 0.295 0.000 1.179 48 I CA 0.871 62.322 61.300 0.251 0.000 1.440 48 I CB -0.170 37.900 38.000 0.116 0.000 1.087 48 I HN -0.008 nan 8.210 nan 0.000 0.440 49 N N -0.136 118.672 118.700 0.180 0.000 2.550 49 N HA -0.021 4.724 4.740 0.010 0.000 0.186 49 N C -0.430 174.901 175.510 -0.300 0.000 1.110 49 N CA 0.620 53.639 53.050 -0.051 0.000 0.912 49 N CB -0.176 38.212 38.487 -0.166 0.000 0.968 49 N HN 0.238 nan 8.380 nan 0.000 0.448 50 F N -0.308 119.653 119.950 0.019 0.000 2.458 50 F HA 0.427 4.958 4.527 0.007 0.000 0.336 50 F C -0.007 175.700 175.800 -0.154 0.000 1.114 50 F CA -1.011 56.958 58.000 -0.050 0.000 0.987 50 F CB 1.603 40.592 39.000 -0.019 0.000 1.130 50 F HN -0.394 nan 8.300 nan 0.000 0.458 51 V N 3.286 123.146 119.914 -0.089 0.000 2.376 51 V HA 0.409 4.535 4.120 0.010 0.000 0.287 51 V C -0.491 175.550 176.094 -0.088 0.000 1.015 51 V CA -0.622 61.548 62.300 -0.217 0.000 0.834 51 V CB 1.282 32.871 31.823 -0.390 0.000 1.001 51 V HN 0.595 nan 8.190 nan 0.000 0.428 52 E N 3.206 123.365 120.200 -0.068 0.000 2.199 52 E HA 0.417 4.773 4.350 0.010 0.000 0.265 52 E C -0.179 176.364 176.600 -0.094 0.000 0.882 52 E CA -0.634 55.676 56.400 -0.151 0.000 0.759 52 E CB 1.145 30.745 29.700 -0.166 0.000 1.148 52 E HN 0.729 nan 8.360 nan 0.000 0.412 53 H N 1.686 120.764 119.070 0.013 0.000 2.791 53 H HA -0.232 4.326 4.556 0.004 0.000 0.302 53 H C 1.046 176.382 175.328 0.013 0.000 1.198 53 H CA 1.229 57.285 56.048 0.013 0.000 1.145 53 H CB -1.503 28.270 29.762 0.018 0.000 1.385 53 H HN 0.950 nan 8.280 nan 0.000 0.409 54 G N -0.537 108.313 108.800 0.084 0.000 2.184 54 G HA2 -0.318 3.648 3.960 0.010 0.000 0.264 54 G HA3 -0.318 3.648 3.960 0.010 0.000 0.264 54 G C 0.097 175.031 174.900 0.057 0.000 0.975 54 G CA 0.814 45.948 45.100 0.055 0.000 0.642 54 G HN 0.615 nan 8.290 nan 0.000 0.536 55 E N 0.329 120.565 120.200 0.059 0.000 2.222 55 E HA 0.575 4.931 4.350 0.010 0.000 0.267 55 E C 0.226 176.866 176.600 0.067 0.000 0.884 55 E CA -0.820 55.639 56.400 0.099 0.000 0.764 55 E CB 0.683 30.451 29.700 0.113 0.000 1.169 55 E HN 0.394 nan 8.360 nan 0.000 0.413 56 H N 3.038 122.147 119.070 0.066 0.000 2.690 56 H HA 0.213 4.777 4.556 0.012 0.000 0.365 56 H C -0.030 175.351 175.328 0.088 0.000 1.142 56 H CA 0.013 56.109 56.048 0.080 0.000 1.417 56 H CB 0.753 30.554 29.762 0.065 0.000 1.446 56 H HN 0.338 nan 8.280 nan 0.000 0.599 57 L N 3.930 125.285 121.223 0.219 0.000 2.357 57 L HA 0.268 4.614 4.340 0.010 0.000 0.273 57 L C -1.875 175.086 176.870 0.151 0.000 1.080 57 L CA -2.025 52.910 54.840 0.159 0.000 0.803 57 L CB 1.044 43.182 42.059 0.131 0.000 1.174 57 L HN 0.400 nan 8.230 nan 0.000 0.443 58 P HA 0.072 nan 4.420 nan 0.000 0.274 58 P C -1.036 176.328 177.300 0.108 0.000 1.237 58 P CA -0.535 62.620 63.100 0.091 0.000 0.793 58 P CB 0.527 32.261 31.700 0.057 0.000 0.977 59 D N 0.198 120.661 120.400 0.105 0.000 2.506 59 D HA -0.085 4.561 4.640 0.010 0.000 0.234 59 D C -0.169 176.211 176.300 0.134 0.000 1.143 59 D CA 0.639 54.718 54.000 0.132 0.000 0.871 59 D CB -0.153 40.715 40.800 0.113 0.000 1.190 59 D HN 0.331 nan 8.370 nan 0.000 0.459 60 Y N 2.053 122.377 120.300 0.041 0.000 2.436 60 Y HA 0.287 4.842 4.550 0.009 0.000 0.336 60 Y C -0.289 175.626 175.900 0.025 0.000 1.049 60 Y CA -0.398 57.709 58.100 0.011 0.000 1.294 60 Y CB 0.669 39.118 38.460 -0.019 0.000 1.179 60 Y HN 0.072 nan 8.280 nan 0.000 0.520 61 V N 8.881 128.556 119.914 -0.398 0.000 2.409 61 V HA 0.604 4.730 4.120 0.010 0.000 0.291 61 V C -2.796 173.002 176.094 -0.493 0.000 1.020 61 V CA -2.786 59.337 62.300 -0.293 0.000 0.848 61 V CB 1.358 33.111 31.823 -0.116 0.000 0.990 61 V HN 0.724 nan 8.190 nan 0.000 0.430 62 P HA 0.290 nan 4.420 nan 0.000 0.271 62 P C 0.733 177.956 177.300 -0.129 0.000 1.233 62 P CA 0.329 63.320 63.100 -0.183 0.000 0.764 62 P CB 1.270 32.977 31.700 0.011 0.000 0.825 63 G N 3.374 112.099 108.800 -0.125 0.000 2.439 63 G HA2 -0.012 3.953 3.960 0.010 0.000 0.212 63 G HA3 -0.012 3.953 3.960 0.010 0.000 0.212 63 G C 0.274 175.030 174.900 -0.240 0.000 1.199 63 G CA 0.366 45.379 45.100 -0.146 0.000 0.807 63 G HN 0.768 nan 8.290 nan 0.000 0.537 64 N N 0.000 118.587 118.700 -0.188 0.000 1.763 64 N HA 0.000 4.746 4.740 0.010 0.000 0.220 64 N CA 0.000 52.986 53.050 -0.106 0.000 0.885 64 N CB 0.000 38.440 38.487 -0.079 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667