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 1s0y_1_E DATA FIRST_RESID 2 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPDY V 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.376 177.300 0.126 0.000 1.155 2 P CA 0.000 63.144 63.100 0.073 0.000 0.800 2 P CB 0.000 31.727 31.700 0.046 0.000 0.726 3 M N 0.929 120.613 119.600 0.140 0.000 2.263 3 M HA 0.494 4.974 4.480 0.000 0.000 0.295 3 M C -0.836 175.565 176.300 0.168 0.000 1.028 3 M CA -0.120 55.317 55.300 0.228 0.000 0.921 3 M CB 1.889 34.663 32.600 0.291 0.000 1.601 3 M HN 0.211 nan 8.290 nan 0.000 0.440 4 I N 1.734 122.406 120.570 0.169 0.000 2.474 4 I HA 0.725 4.895 4.170 0.000 0.000 0.294 4 I C -0.299 175.991 176.117 0.288 0.000 1.005 4 I CA -0.245 61.162 61.300 0.179 0.000 1.113 4 I CB 2.220 40.263 38.000 0.072 0.000 1.289 4 I HN 0.752 nan 8.210 nan 0.000 0.436 5 S N 3.977 119.810 115.700 0.221 0.000 2.526 5 S HA 0.730 5.200 4.470 0.000 0.000 0.293 5 S C -0.924 173.794 174.600 0.198 0.000 1.092 5 S CA -0.749 57.539 58.200 0.146 0.000 0.980 5 S CB 1.728 64.982 63.200 0.090 0.000 1.048 5 S HN 0.795 nan 8.310 nan 0.000 0.483 6 C N 2.561 121.945 119.300 0.140 0.000 2.383 6 C HA 0.612 5.072 4.460 0.000 0.000 0.330 6 C C -1.151 173.889 174.990 0.084 0.000 1.168 6 C CA -0.433 58.682 59.018 0.161 0.000 1.374 6 C CB -0.746 27.173 27.740 0.299 0.000 2.014 6 C HN 1.014 nan 8.230 nan 0.000 0.439 7 D N 6.689 127.166 120.400 0.129 0.000 2.274 7 D HA 0.685 5.325 4.640 0.000 0.000 0.239 7 D C 0.059 176.539 176.300 0.300 0.000 1.104 7 D CA 0.280 54.410 54.000 0.217 0.000 0.840 7 D CB 1.077 42.000 40.800 0.206 0.000 1.100 7 D HN 0.821 nan 8.370 nan 0.000 0.477 8 M N -0.556 119.164 119.600 0.200 0.000 2.682 8 M HA 0.487 4.967 4.480 0.000 0.000 0.272 8 M C -1.197 174.782 176.300 -0.534 0.000 1.232 8 M CA -1.091 54.046 55.300 -0.270 0.000 0.849 8 M CB 1.850 34.323 32.600 -0.211 0.000 1.695 8 M HN -0.027 nan 8.290 nan 0.000 0.481 9 R N 0.838 120.775 120.500 -0.939 0.000 2.756 9 R HA 0.152 4.492 4.340 0.000 0.000 0.264 9 R C -0.845 175.337 176.300 -0.198 0.000 1.026 9 R CA 0.013 55.792 56.100 -0.534 0.000 1.121 9 R CB 0.258 30.332 30.300 -0.376 0.000 0.999 9 R HN 0.642 nan 8.270 nan 0.000 0.449 10 Y N -0.170 120.077 120.300 -0.089 0.000 2.379 10 Y HA 0.222 4.772 4.550 0.000 0.000 0.337 10 Y C 1.306 177.203 175.900 -0.004 0.000 1.238 10 Y CA 1.735 59.814 58.100 -0.034 0.000 1.405 10 Y CB 1.019 39.496 38.460 0.029 0.000 1.310 10 Y HN 0.805 nan 8.280 nan 0.000 0.569 11 G N 2.786 111.195 108.800 -0.651 0.000 2.545 11 G HA2 -0.203 3.757 3.960 0.000 0.000 0.195 11 G HA3 -0.203 3.757 3.960 0.000 0.000 0.195 11 G C -0.044 174.758 174.900 -0.164 0.000 1.009 11 G CA -0.465 44.532 45.100 -0.171 0.000 0.703 11 G HN 0.618 nan 8.290 nan 0.000 0.479 12 R N 2.374 122.628 120.500 -0.411 0.000 2.623 12 R HA 0.507 4.848 4.340 0.000 0.000 0.271 12 R C 1.396 177.582 176.300 -0.190 0.000 1.043 12 R CA 0.874 56.790 56.100 -0.306 0.000 1.083 12 R CB 0.373 30.458 30.300 -0.358 0.000 0.974 12 R HN 0.550 nan 8.270 nan 0.000 0.436 13 T N -1.290 113.210 114.554 -0.090 0.000 2.788 13 T HA 0.126 4.476 4.350 0.000 0.000 0.280 13 T C 0.590 175.250 174.700 -0.068 0.000 0.984 13 T CA -0.684 61.375 62.100 -0.068 0.000 0.972 13 T CB 0.670 69.524 68.868 -0.022 0.000 1.039 13 T HN 0.415 nan 8.240 nan 0.000 0.530 14 D N 0.513 120.885 120.400 -0.046 0.000 2.178 14 D HA 0.054 4.694 4.640 0.000 0.000 0.202 14 D C 2.555 178.842 176.300 -0.021 0.000 0.974 14 D CA 1.729 55.709 54.000 -0.034 0.000 0.841 14 D CB -0.659 40.129 40.800 -0.020 0.000 0.953 14 D HN 0.877 nan 8.370 nan 0.000 0.478 15 E N 0.959 121.149 120.200 -0.017 0.000 2.047 15 E HA -0.222 4.128 4.350 0.000 0.000 0.191 15 E C 1.966 178.559 176.600 -0.012 0.000 0.987 15 E CA 1.338 57.733 56.400 -0.010 0.000 0.799 15 E CB -0.934 28.763 29.700 -0.006 0.000 0.752 15 E HN 0.416 nan 8.360 nan 0.000 0.449 16 Q N -0.225 119.563 119.800 -0.020 0.000 2.050 16 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 16 Q C 2.527 178.515 176.000 -0.020 0.000 0.980 16 Q CA 1.760 57.548 55.803 -0.024 0.000 0.840 16 Q CB -0.155 28.558 28.738 -0.041 0.000 0.898 16 Q HN 0.481 nan 8.270 nan 0.000 0.424 17 K N 0.415 120.799 120.400 -0.026 0.000 2.063 17 K HA -0.145 4.175 4.320 0.000 0.000 0.208 17 K C 2.108 178.731 176.600 0.039 0.000 1.048 17 K CA 1.097 57.385 56.287 0.002 0.000 0.928 17 K CB -0.118 32.365 32.500 -0.030 0.000 0.713 17 K HN 0.122 nan 8.250 nan 0.000 0.442 18 R N 0.155 120.665 120.500 0.016 0.000 2.115 18 R HA -0.049 4.291 4.340 0.000 0.000 0.230 18 R C 2.260 178.567 176.300 0.012 0.000 1.111 18 R CA 1.110 57.223 56.100 0.021 0.000 0.976 18 R CB -0.173 30.133 30.300 0.009 0.000 0.870 18 R HN 0.184 nan 8.270 nan 0.000 0.445 19 A N 0.924 123.744 122.820 0.001 0.000 2.016 19 A HA -0.030 4.290 4.320 0.000 0.000 0.217 19 A C 2.037 179.606 177.584 -0.025 0.000 1.162 19 A CA 0.470 52.500 52.037 -0.013 0.000 0.662 19 A CB -0.243 18.749 19.000 -0.014 0.000 0.812 19 A HN 0.220 nan 8.150 nan 0.000 0.450 20 L N 0.428 121.646 121.223 -0.009 0.000 2.005 20 L HA -0.161 4.179 4.340 0.000 0.000 0.207 20 L C 2.960 179.767 176.870 -0.105 0.000 1.072 20 L CA 2.182 57.006 54.840 -0.026 0.000 0.744 20 L CB -0.415 41.675 42.059 0.051 0.000 0.895 20 L HN 0.599 nan 8.230 nan 0.000 0.433 21 S N -0.107 115.584 115.700 -0.015 0.000 2.382 21 S HA -0.150 4.320 4.470 0.000 0.000 0.228 21 S C 2.107 176.619 174.600 -0.146 0.000 1.027 21 S CA 0.901 59.026 58.200 -0.125 0.000 0.991 21 S CB -0.560 62.747 63.200 0.177 0.000 0.823 21 S HN 0.476 nan 8.310 nan 0.000 0.469 22 A N 2.175 124.953 122.820 -0.070 0.000 1.865 22 A HA 0.181 4.501 4.320 0.000 0.000 0.217 22 A C 2.454 179.985 177.584 -0.088 0.000 1.191 22 A CA 1.733 53.733 52.037 -0.062 0.000 0.623 22 A CB -1.860 17.119 19.000 -0.034 0.000 0.826 22 A HN 0.666 nan 8.150 nan 0.000 0.444 23 G N -0.415 108.327 108.800 -0.096 0.000 2.421 23 G HA2 -0.121 3.840 3.960 0.000 0.000 0.216 23 G HA3 -0.121 3.840 3.960 0.000 0.000 0.216 23 G C 1.386 176.203 174.900 -0.139 0.000 1.171 23 G CA 1.202 46.243 45.100 -0.099 0.000 0.775 23 G HN 0.330 nan 8.290 nan 0.000 0.543 24 L N -0.111 120.979 121.223 -0.222 0.000 2.042 24 L HA 0.030 4.370 4.340 0.000 0.000 0.210 24 L C 2.734 179.462 176.870 -0.237 0.000 1.076 24 L CA 1.012 55.675 54.840 -0.295 0.000 0.749 24 L CB -0.874 40.838 42.059 -0.578 0.000 0.893 24 L HN 0.108 nan 8.230 nan 0.000 0.432 25 L N -1.217 119.878 121.223 -0.212 0.000 2.291 25 L HA -0.096 4.244 4.340 0.000 0.000 0.214 25 L C 2.630 179.448 176.870 -0.086 0.000 1.120 25 L CA 1.247 56.008 54.840 -0.133 0.000 0.799 25 L CB -0.700 41.302 42.059 -0.095 0.000 0.925 25 L HN 0.219 nan 8.230 nan 0.000 0.446 26 R N -0.443 120.007 120.500 -0.083 0.000 2.062 26 R HA -0.106 4.234 4.340 0.000 0.000 0.229 26 R C 2.243 178.510 176.300 -0.055 0.000 1.128 26 R CA 1.660 57.726 56.100 -0.057 0.000 0.960 26 R CB -0.090 30.180 30.300 -0.051 0.000 0.855 26 R HN 0.341 nan 8.270 nan 0.000 0.432 27 V N -1.022 118.852 119.914 -0.068 0.000 2.427 27 V HA -0.155 3.965 4.120 0.000 0.000 0.248 27 V C 2.089 178.151 176.094 -0.052 0.000 1.051 27 V CA 1.244 63.510 62.300 -0.058 0.000 1.048 27 V CB -0.572 31.212 31.823 -0.065 0.000 0.666 27 V HN 0.094 nan 8.190 nan 0.000 0.456 28 I N 1.288 121.819 120.570 -0.065 0.000 2.252 28 I HA -0.125 4.045 4.170 0.000 0.000 0.245 28 I C 2.790 178.888 176.117 -0.031 0.000 1.102 28 I CA 1.660 62.930 61.300 -0.049 0.000 1.385 28 I CB -0.907 37.058 38.000 -0.058 0.000 1.064 28 I HN 0.257 nan 8.210 nan 0.000 0.414 29 S N 0.022 115.702 115.700 -0.032 0.000 2.348 29 S HA -0.211 4.259 4.470 0.000 0.000 0.221 29 S C 1.919 176.508 174.600 -0.017 0.000 1.033 29 S CA 1.408 59.596 58.200 -0.020 0.000 1.010 29 S CB -0.309 62.879 63.200 -0.020 0.000 0.891 29 S HN 0.491 nan 8.310 nan 0.000 0.442 30 E N 0.781 120.968 120.200 -0.022 0.000 2.153 30 E HA -0.108 4.243 4.350 0.000 0.000 0.194 30 E C 2.135 178.726 176.600 -0.015 0.000 0.988 30 E CA 0.998 57.387 56.400 -0.018 0.000 0.811 30 E CB -0.158 29.530 29.700 -0.020 0.000 0.746 30 E HN 0.516 nan 8.360 nan 0.000 0.466 31 A N 0.238 123.047 122.820 -0.018 0.000 1.943 31 A HA -0.026 4.294 4.320 0.000 0.000 0.213 31 A C 2.197 179.775 177.584 -0.010 0.000 1.181 31 A CA 1.066 53.094 52.037 -0.014 0.000 0.653 31 A CB -0.051 18.939 19.000 -0.017 0.000 0.833 31 A HN 0.096 nan 8.150 nan 0.000 0.451 32 T N -1.836 112.713 114.554 -0.009 0.000 3.040 32 T HA 0.367 4.717 4.350 0.000 0.000 0.252 32 T C 1.502 176.200 174.700 -0.002 0.000 1.064 32 T CA 1.226 63.323 62.100 -0.004 0.000 1.110 32 T CB 0.335 69.203 68.868 -0.001 0.000 0.921 32 T HN 1.259 nan 8.240 nan 0.000 0.480 33 G N 1.505 110.302 108.800 -0.004 0.000 2.234 33 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 33 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 33 G C 0.064 174.964 174.900 -0.000 0.000 0.997 33 G CA 0.048 45.147 45.100 -0.002 0.000 0.623 33 G HN 0.490 nan 8.290 nan 0.000 0.514 34 E N 2.708 122.910 120.200 0.002 0.000 2.413 34 E HA 0.430 4.781 4.350 0.000 0.000 0.263 34 E C -1.416 175.186 176.600 0.005 0.000 1.015 34 E CA -0.937 55.467 56.400 0.006 0.000 0.916 34 E CB 1.022 30.729 29.700 0.011 0.000 0.947 34 E HN 0.351 nan 8.360 nan 0.000 0.440 35 P HA 0.092 nan 4.420 nan 0.000 0.278 35 P C 0.089 177.396 177.300 0.012 0.000 1.266 35 P CA -0.185 62.919 63.100 0.008 0.000 0.807 35 P CB 0.756 32.462 31.700 0.010 0.000 1.094 36 R N 0.371 120.877 120.500 0.010 0.000 2.127 36 R HA -0.152 4.188 4.340 0.000 0.000 0.238 36 R C 2.319 178.639 176.300 0.033 0.000 1.134 36 R CA 2.647 58.757 56.100 0.016 0.000 0.975 36 R CB -2.313 27.994 30.300 0.011 0.000 0.865 36 R HN 0.724 nan 8.270 nan 0.000 0.447 37 E N 1.269 121.488 120.200 0.031 0.000 2.338 37 E HA -0.096 4.254 4.350 0.000 0.000 0.197 37 E C 1.446 178.075 176.600 0.049 0.000 1.007 37 E CA 1.008 57.431 56.400 0.039 0.000 0.849 37 E CB -0.378 29.340 29.700 0.029 0.000 0.774 37 E HN 0.711 nan 8.360 nan 0.000 0.506 38 N N -0.667 118.060 118.700 0.046 0.000 2.235 38 N HA 0.226 4.966 4.740 0.000 0.000 0.209 38 N C -0.493 175.062 175.510 0.074 0.000 1.122 38 N CA 0.009 53.091 53.050 0.053 0.000 0.845 38 N CB 0.834 39.343 38.487 0.036 0.000 1.004 38 N HN 0.400 nan 8.380 nan 0.000 0.499 39 I N 0.854 121.475 120.570 0.085 0.000 2.362 39 I HA 0.273 4.444 4.170 0.000 0.000 0.289 39 I C -0.864 175.359 176.117 0.176 0.000 0.994 39 I CA -0.948 60.413 61.300 0.102 0.000 1.158 39 I CB 1.271 39.295 38.000 0.040 0.000 1.315 39 I HN -0.170 nan 8.210 nan 0.000 0.451 40 F N 8.259 128.254 119.950 0.075 0.000 2.443 40 F HA 0.645 5.173 4.527 0.000 0.000 0.335 40 F C -1.435 174.482 175.800 0.196 0.000 1.104 40 F CA -0.958 57.104 58.000 0.103 0.000 1.013 40 F CB 1.307 40.348 39.000 0.067 0.000 1.136 40 F HN 0.273 nan 8.300 nan 0.000 0.470 41 F N 7.051 126.356 119.950 -1.075 0.000 2.547 41 F HA 0.692 5.218 4.527 -0.000 0.000 0.316 41 F C -2.027 173.163 175.800 -1.016 0.000 1.121 41 F CA -1.290 56.210 58.000 -0.834 0.000 0.911 41 F CB 1.457 40.236 39.000 -0.368 0.000 1.179 41 F HN 0.428 nan 8.300 nan 0.000 0.443 42 V N 7.568 126.808 119.914 -1.123 0.000 2.709 42 V HA 0.643 4.763 4.120 0.000 0.000 0.308 42 V C -1.169 174.423 176.094 -0.837 0.000 1.062 42 V CA -0.652 61.145 62.300 -0.838 0.000 0.901 42 V CB 2.032 33.696 31.823 -0.264 0.000 1.003 42 V HN 0.710 nan 8.190 nan 0.000 0.425 43 I N 6.424 126.610 120.570 -0.640 0.000 2.441 43 I HA 0.616 4.786 4.170 0.000 0.000 0.295 43 I C -0.105 175.916 176.117 -0.161 0.000 0.994 43 I CA -0.707 60.353 61.300 -0.399 0.000 1.144 43 I CB 1.866 39.647 38.000 -0.364 0.000 1.314 43 I HN 0.502 nan 8.210 nan 0.000 0.445 44 R N 5.061 125.529 120.500 -0.053 0.000 2.439 44 R HA 0.482 4.822 4.340 0.000 0.000 0.310 44 R C -1.075 175.290 176.300 0.107 0.000 0.955 44 R CA -0.692 55.425 56.100 0.029 0.000 0.853 44 R CB 2.093 32.420 30.300 0.046 0.000 1.171 44 R HN 0.578 nan 8.270 nan 0.000 0.449 45 E N 0.635 120.911 120.200 0.128 0.000 2.222 45 E HA 0.702 5.052 4.350 0.000 0.000 0.267 45 E C -0.243 176.514 176.600 0.261 0.000 0.963 45 E CA -0.865 55.657 56.400 0.203 0.000 0.837 45 E CB 2.229 32.071 29.700 0.236 0.000 1.183 45 E HN 0.681 nan 8.360 nan 0.000 0.403 46 G N 0.213 109.227 108.800 0.357 0.000 2.601 46 G HA2 0.358 4.319 3.960 0.000 0.000 0.291 46 G HA3 0.358 4.319 3.960 0.000 0.000 0.291 46 G C -0.753 174.366 174.900 0.364 0.000 1.456 46 G CA -0.722 44.584 45.100 0.343 0.000 0.804 46 G HN 0.490 nan 8.290 nan 0.000 0.499 47 S N -0.499 115.352 115.700 0.253 0.000 2.617 47 S HA 0.475 4.945 4.470 0.000 0.000 0.259 47 S C 1.877 176.654 174.600 0.295 0.000 1.301 47 S CA 0.463 58.794 58.200 0.219 0.000 0.984 47 S CB 1.138 64.415 63.200 0.130 0.000 0.954 47 S HN 1.718 nan 8.310 nan 0.000 0.572 48 G N 0.163 109.093 108.800 0.217 0.000 2.469 48 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 48 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 48 G C 1.143 176.224 174.900 0.303 0.000 1.136 48 G CA 0.933 46.172 45.100 0.232 0.000 0.759 48 G HN 0.708 nan 8.290 nan 0.000 0.562 49 I N 1.316 122.029 120.570 0.238 0.000 2.454 49 I HA -0.093 4.077 4.170 0.000 0.000 0.254 49 I C 1.492 177.792 176.117 0.304 0.000 1.156 49 I CA 0.909 62.352 61.300 0.239 0.000 1.433 49 I CB -0.129 37.937 38.000 0.108 0.000 1.082 49 I HN 0.017 nan 8.210 nan 0.000 0.432 50 N N -0.118 118.735 118.700 0.256 0.000 2.461 50 N HA 0.030 4.771 4.740 0.000 0.000 0.188 50 N C -0.628 174.781 175.510 -0.168 0.000 1.134 50 N CA 0.424 53.512 53.050 0.063 0.000 0.878 50 N CB -0.052 38.416 38.487 -0.031 0.000 0.972 50 N HN 0.214 nan 8.380 nan 0.000 0.456 51 F N 0.100 120.093 119.950 0.071 0.000 2.449 51 F HA 0.383 4.910 4.527 0.000 0.000 0.342 51 F C -0.021 175.748 175.800 -0.050 0.000 1.127 51 F CA -0.968 57.041 58.000 0.015 0.000 0.975 51 F CB 1.629 40.650 39.000 0.035 0.000 1.146 51 F HN -0.382 nan 8.300 nan 0.000 0.444 52 V N 3.616 123.518 119.914 -0.020 0.000 2.357 52 V HA 0.418 4.538 4.120 0.000 0.000 0.284 52 V C -0.425 175.644 176.094 -0.041 0.000 1.018 52 V CA -0.726 61.492 62.300 -0.136 0.000 0.841 52 V CB 1.344 32.980 31.823 -0.311 0.000 0.991 52 V HN 0.700 nan 8.190 nan 0.000 0.437 53 E N 2.572 122.781 120.200 0.015 0.000 2.266 53 E HA 0.532 4.882 4.350 0.000 0.000 0.268 53 E C -0.556 176.088 176.600 0.072 0.000 0.879 53 E CA -1.034 55.361 56.400 -0.008 0.000 0.762 53 E CB 1.597 31.350 29.700 0.089 0.000 1.199 53 E HN 0.878 nan 8.360 nan 0.000 0.422 54 H N 0.806 119.879 119.070 0.006 0.000 2.655 54 H HA -0.184 4.372 4.556 0.001 0.000 0.313 54 H C 0.814 176.143 175.328 0.002 0.000 1.141 54 H CA 0.865 56.917 56.048 0.006 0.000 1.138 54 H CB -1.694 28.076 29.762 0.013 0.000 1.446 54 H HN 0.996 nan 8.280 nan 0.000 0.415 55 G N -0.162 108.665 108.800 0.046 0.000 2.305 55 G HA2 -0.250 3.710 3.960 0.000 0.000 0.287 55 G HA3 -0.250 3.710 3.960 0.000 0.000 0.287 55 G C -0.356 174.569 174.900 0.041 0.000 1.036 55 G CA 0.610 45.726 45.100 0.026 0.000 0.887 55 G HN 0.561 nan 8.290 nan 0.000 0.505 56 E N -0.367 119.851 120.200 0.031 0.000 2.347 56 E HA 0.202 4.552 4.350 0.000 0.000 0.285 56 E C -0.368 176.256 176.600 0.040 0.000 0.925 56 E CA -0.757 55.685 56.400 0.070 0.000 0.779 56 E CB 0.822 30.584 29.700 0.103 0.000 1.233 56 E HN 0.460 nan 8.360 nan 0.000 0.414 57 H N 2.171 121.289 119.070 0.080 0.000 2.815 57 H HA 0.199 4.756 4.556 0.001 0.000 0.350 57 H C 0.389 175.782 175.328 0.107 0.000 1.080 57 H CA 0.332 56.437 56.048 0.095 0.000 1.433 57 H CB 0.962 30.768 29.762 0.075 0.000 1.432 57 H HN 0.220 nan 8.280 nan 0.000 0.592 58 L N 5.313 126.672 121.223 0.227 0.000 2.395 58 L HA 0.246 4.587 4.340 0.000 0.000 0.269 58 L C -1.805 175.158 176.870 0.155 0.000 1.133 58 L CA -1.935 53.009 54.840 0.173 0.000 0.812 58 L CB 0.707 42.861 42.059 0.158 0.000 1.125 58 L HN 0.384 nan 8.230 nan 0.000 0.452 59 P HA 0.079 nan 4.420 nan 0.000 0.274 59 P C -0.959 176.398 177.300 0.095 0.000 1.246 59 P CA -0.570 62.583 63.100 0.088 0.000 0.795 59 P CB 0.707 32.440 31.700 0.055 0.000 1.006 60 D N 0.022 120.475 120.400 0.088 0.000 2.443 60 D HA -0.030 4.610 4.640 0.000 0.000 0.239 60 D C 0.065 176.427 176.300 0.104 0.000 1.136 60 D CA 0.605 54.670 54.000 0.109 0.000 0.879 60 D CB 0.054 40.912 40.800 0.095 0.000 1.195 60 D HN 0.327 nan 8.370 nan 0.000 0.443 61 Y N 1.684 121.993 120.300 0.014 0.000 2.397 61 Y HA 0.260 4.811 4.550 0.001 0.000 0.335 61 Y C -0.208 175.694 175.900 0.003 0.000 1.213 61 Y CA 0.277 58.369 58.100 -0.013 0.000 1.391 61 Y CB 0.524 38.953 38.460 -0.051 0.000 1.293 61 Y HN 0.076 nan 8.280 nan 0.000 0.557 62 V N 0.000 119.395 119.914 -0.865 0.000 2.409 62 V HA 0.000 4.120 4.120 0.000 0.000 0.244 62 V CA 0.000 61.969 62.300 -0.552 0.000 1.235 62 V CB 0.000 31.660 31.823 -0.273 0.000 1.184 62 V HN 0.000 nan 8.190 nan 0.000 0.556