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_G DATA FIRST_RESID 2 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPDY VP 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 0.000 177.380 177.300 0.133 0.000 1.155 2 P CA 0.000 63.147 63.100 0.079 0.000 0.800 2 P CB 0.000 31.731 31.700 0.051 0.000 0.726 3 M N 1.615 121.308 119.600 0.155 0.000 2.364 3 M HA 0.579 5.060 4.480 0.000 0.000 0.334 3 M C -0.218 176.197 176.300 0.191 0.000 1.107 3 M CA -0.134 55.318 55.300 0.254 0.000 0.988 3 M CB 1.707 34.480 32.600 0.288 0.000 1.673 3 M HN 0.232 nan 8.290 nan 0.000 0.441 4 I N 1.170 121.865 120.570 0.209 0.000 2.647 4 I HA 0.671 4.841 4.170 0.000 0.000 0.295 4 I C -0.662 175.627 176.117 0.287 0.000 1.078 4 I CA -0.664 60.762 61.300 0.210 0.000 1.048 4 I CB 2.387 40.474 38.000 0.145 0.000 1.239 4 I HN 0.756 nan 8.210 nan 0.000 0.421 5 S N 3.490 119.324 115.700 0.223 0.000 2.536 5 S HA 0.619 5.089 4.470 0.000 0.000 0.287 5 S C -1.038 173.670 174.600 0.179 0.000 1.101 5 S CA -0.742 57.538 58.200 0.135 0.000 0.950 5 S CB 1.901 65.151 63.200 0.083 0.000 1.056 5 S HN 0.779 nan 8.310 nan 0.000 0.481 6 C N 3.242 122.614 119.300 0.119 0.000 2.407 6 C HA 0.500 4.960 4.460 0.000 0.000 0.328 6 C C -0.934 174.103 174.990 0.078 0.000 1.137 6 C CA -0.493 58.610 59.018 0.142 0.000 1.390 6 C CB -0.769 27.123 27.740 0.254 0.000 1.989 6 C HN 0.956 nan 8.230 nan 0.000 0.432 7 D N 7.067 127.543 120.400 0.126 0.000 2.295 7 D HA 0.493 5.133 4.640 0.000 0.000 0.248 7 D C -0.048 176.452 176.300 0.334 0.000 1.154 7 D CA 0.480 54.609 54.000 0.214 0.000 0.857 7 D CB 1.385 42.295 40.800 0.185 0.000 1.117 7 D HN 0.846 nan 8.370 nan 0.000 0.468 8 M N -0.027 119.721 119.600 0.247 0.000 2.644 8 M HA 0.443 4.923 4.480 0.000 0.000 0.273 8 M C -1.031 174.995 176.300 -0.456 0.000 1.253 8 M CA -1.045 54.111 55.300 -0.240 0.000 0.852 8 M CB 2.401 34.861 32.600 -0.233 0.000 1.708 8 M HN -0.073 nan 8.290 nan 0.000 0.471 9 R N 0.970 120.882 120.500 -0.980 0.000 2.698 9 R HA 0.162 4.503 4.340 0.000 0.000 0.266 9 R C -0.907 175.311 176.300 -0.137 0.000 1.026 9 R CA -0.025 55.785 56.100 -0.485 0.000 1.102 9 R CB 0.284 30.346 30.300 -0.396 0.000 0.978 9 R HN 0.634 nan 8.270 nan 0.000 0.436 10 Y N 0.039 120.309 120.300 -0.049 0.000 2.357 10 Y HA 0.203 4.753 4.550 0.000 0.000 0.340 10 Y C 1.370 177.320 175.900 0.082 0.000 1.260 10 Y CA 1.855 59.959 58.100 0.008 0.000 1.425 10 Y CB 1.032 39.520 38.460 0.047 0.000 1.326 10 Y HN 0.818 nan 8.280 nan 0.000 0.580 11 G N 2.625 111.236 108.800 -0.315 0.000 2.380 11 G HA2 -0.201 3.759 3.960 0.000 0.000 0.197 11 G HA3 -0.201 3.759 3.960 0.000 0.000 0.197 11 G C -0.071 174.860 174.900 0.052 0.000 1.001 11 G CA -0.514 44.618 45.100 0.053 0.000 0.668 11 G HN 0.586 nan 8.290 nan 0.000 0.483 12 R N 2.449 122.850 120.500 -0.166 0.000 2.570 12 R HA 0.502 4.842 4.340 0.000 0.000 0.277 12 R C 1.304 177.531 176.300 -0.122 0.000 1.039 12 R CA 0.809 56.820 56.100 -0.149 0.000 1.065 12 R CB 0.340 30.473 30.300 -0.279 0.000 0.964 12 R HN 0.512 nan 8.270 nan 0.000 0.428 13 T N -0.967 113.560 114.554 -0.045 0.000 2.828 13 T HA 0.082 4.432 4.350 0.000 0.000 0.290 13 T C 0.667 175.333 174.700 -0.057 0.000 1.019 13 T CA -0.814 61.259 62.100 -0.046 0.000 1.031 13 T CB 0.752 69.614 68.868 -0.011 0.000 1.001 13 T HN 0.412 nan 8.240 nan 0.000 0.531 14 D N 0.107 120.480 120.400 -0.046 0.000 2.133 14 D HA -0.134 4.506 4.640 0.000 0.000 0.195 14 D C 1.851 178.137 176.300 -0.023 0.000 0.997 14 D CA 1.572 55.551 54.000 -0.035 0.000 0.840 14 D CB -0.242 40.545 40.800 -0.022 0.000 0.947 14 D HN 0.894 nan 8.370 nan 0.000 0.452 15 E N 0.369 120.558 120.200 -0.017 0.000 2.051 15 E HA -0.223 4.127 4.350 0.000 0.000 0.192 15 E C 1.974 178.566 176.600 -0.014 0.000 0.991 15 E CA 1.018 57.411 56.400 -0.011 0.000 0.799 15 E CB 0.084 29.779 29.700 -0.007 0.000 0.748 15 E HN 0.331 nan 8.360 nan 0.000 0.449 16 Q N 0.255 120.043 119.800 -0.020 0.000 2.050 16 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 16 Q C 2.238 178.224 176.000 -0.025 0.000 0.980 16 Q CA 1.626 57.413 55.803 -0.026 0.000 0.840 16 Q CB -0.039 28.675 28.738 -0.039 0.000 0.898 16 Q HN 0.164 nan 8.270 nan 0.000 0.424 17 K N 0.574 120.958 120.400 -0.027 0.000 2.063 17 K HA -0.180 4.140 4.320 0.000 0.000 0.208 17 K C 2.062 178.684 176.600 0.038 0.000 1.048 17 K CA 1.591 57.880 56.287 0.003 0.000 0.928 17 K CB -0.153 32.334 32.500 -0.022 0.000 0.713 17 K HN 0.249 nan 8.250 nan 0.000 0.442 18 R N 0.214 120.723 120.500 0.016 0.000 2.235 18 R HA 0.094 4.434 4.340 0.000 0.000 0.213 18 R C 2.013 178.313 176.300 -0.000 0.000 1.059 18 R CA 1.021 57.132 56.100 0.019 0.000 0.997 18 R CB -0.177 30.129 30.300 0.009 0.000 0.884 18 R HN 0.060 nan 8.270 nan 0.000 0.462 19 A N 2.264 125.079 122.820 -0.009 0.000 1.898 19 A HA 0.000 4.321 4.320 0.000 0.000 0.214 19 A C 2.182 179.742 177.584 -0.040 0.000 1.183 19 A CA 0.567 52.590 52.037 -0.024 0.000 0.622 19 A CB -0.408 18.578 19.000 -0.022 0.000 0.824 19 A HN 0.334 nan 8.150 nan 0.000 0.444 20 L N 0.566 121.772 121.223 -0.029 0.000 2.012 20 L HA -0.206 4.135 4.340 0.000 0.000 0.210 20 L C 2.843 179.629 176.870 -0.140 0.000 1.073 20 L CA 2.385 57.194 54.840 -0.053 0.000 0.748 20 L CB -0.322 41.744 42.059 0.011 0.000 0.891 20 L HN 0.561 nan 8.230 nan 0.000 0.431 21 S N -0.120 115.536 115.700 -0.073 0.000 2.368 21 S HA -0.109 4.362 4.470 0.000 0.000 0.224 21 S C 2.122 176.604 174.600 -0.197 0.000 1.029 21 S CA 0.747 58.815 58.200 -0.220 0.000 0.988 21 S CB -0.673 62.600 63.200 0.122 0.000 0.838 21 S HN 0.539 nan 8.310 nan 0.000 0.462 22 A N 2.190 124.952 122.820 -0.097 0.000 1.851 22 A HA 0.158 4.478 4.320 0.000 0.000 0.216 22 A C 2.449 179.971 177.584 -0.104 0.000 1.195 22 A CA 1.696 53.685 52.037 -0.080 0.000 0.622 22 A CB -1.817 17.155 19.000 -0.047 0.000 0.831 22 A HN 0.708 nan 8.150 nan 0.000 0.444 23 G N -1.423 107.314 108.800 -0.105 0.000 2.559 23 G HA2 0.065 4.025 3.960 0.000 0.000 0.216 23 G HA3 0.065 4.025 3.960 0.000 0.000 0.216 23 G C 1.298 176.112 174.900 -0.143 0.000 1.126 23 G CA 0.997 46.035 45.100 -0.103 0.000 0.778 23 G HN 0.346 nan 8.290 nan 0.000 0.543 24 L N -0.394 120.694 121.223 -0.225 0.000 2.168 24 L HA 0.344 4.685 4.340 0.000 0.000 0.203 24 L C 2.505 179.227 176.870 -0.247 0.000 1.078 24 L CA 0.778 55.444 54.840 -0.290 0.000 0.780 24 L CB -0.506 41.230 42.059 -0.539 0.000 0.939 24 L HN 0.056 nan 8.230 nan 0.000 0.451 25 L N -0.398 120.678 121.223 -0.244 0.000 2.131 25 L HA -0.155 4.185 4.340 0.000 0.000 0.210 25 L C 2.671 179.481 176.870 -0.100 0.000 1.092 25 L CA 1.496 56.241 54.840 -0.158 0.000 0.759 25 L CB -0.910 41.076 42.059 -0.121 0.000 0.903 25 L HN 0.273 nan 8.230 nan 0.000 0.435 26 R N 0.064 120.507 120.500 -0.095 0.000 2.070 26 R HA -0.161 4.179 4.340 0.000 0.000 0.232 26 R C 2.299 178.563 176.300 -0.060 0.000 1.138 26 R CA 2.245 58.306 56.100 -0.065 0.000 0.936 26 R CB -0.449 29.815 30.300 -0.060 0.000 0.839 26 R HN 0.300 nan 8.270 nan 0.000 0.429 27 V N -0.620 119.252 119.914 -0.070 0.000 2.490 27 V HA -0.168 3.953 4.120 0.000 0.000 0.250 27 V C 2.225 178.289 176.094 -0.051 0.000 1.061 27 V CA 1.477 63.743 62.300 -0.057 0.000 1.064 27 V CB -0.606 31.180 31.823 -0.063 0.000 0.670 27 V HN 0.262 nan 8.190 nan 0.000 0.461 28 I N 0.748 121.281 120.570 -0.063 0.000 2.500 28 I HA -0.099 4.072 4.170 0.000 0.000 0.252 28 I C 2.767 178.866 176.117 -0.031 0.000 1.142 28 I CA 1.955 63.227 61.300 -0.047 0.000 1.451 28 I CB -0.940 37.025 38.000 -0.057 0.000 1.093 28 I HN 0.510 nan 8.210 nan 0.000 0.430 29 S N 0.276 115.955 115.700 -0.035 0.000 2.414 29 S HA -0.178 4.292 4.470 0.000 0.000 0.227 29 S C 1.962 176.550 174.600 -0.019 0.000 1.022 29 S CA 1.136 59.322 58.200 -0.022 0.000 0.958 29 S CB -0.070 63.116 63.200 -0.023 0.000 0.797 29 S HN 0.461 nan 8.310 nan 0.000 0.493 30 E N 0.140 120.326 120.200 -0.024 0.000 2.106 30 E HA -0.068 4.282 4.350 0.000 0.000 0.192 30 E C 1.905 178.495 176.600 -0.016 0.000 0.984 30 E CA 1.013 57.402 56.400 -0.020 0.000 0.806 30 E CB -0.243 29.443 29.700 -0.023 0.000 0.750 30 E HN 0.601 nan 8.360 nan 0.000 0.458 31 A N 0.044 122.853 122.820 -0.017 0.000 1.871 31 A HA -0.017 4.304 4.320 0.000 0.000 0.211 31 A C 2.319 179.898 177.584 -0.008 0.000 1.207 31 A CA 1.327 53.357 52.037 -0.013 0.000 0.620 31 A CB -0.575 18.416 19.000 -0.015 0.000 0.860 31 A HN 0.262 nan 8.150 nan 0.000 0.450 32 T N -0.609 113.940 114.554 -0.008 0.000 2.915 32 T HA 0.232 4.582 4.350 0.000 0.000 0.269 32 T C 1.541 176.240 174.700 -0.001 0.000 1.071 32 T CA 1.536 63.634 62.100 -0.002 0.000 1.132 32 T CB -0.334 68.534 68.868 0.000 0.000 0.878 32 T HN 1.466 nan 8.240 nan 0.000 0.479 33 G N 1.426 110.223 108.800 -0.004 0.000 2.162 33 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 33 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 33 G C -0.013 174.887 174.900 0.000 0.000 0.976 33 G CA 0.359 45.457 45.100 -0.002 0.000 0.655 33 G HN 0.548 nan 8.290 nan 0.000 0.533 34 E N 1.667 121.868 120.200 0.001 0.000 2.331 34 E HA 0.512 4.862 4.350 0.000 0.000 0.272 34 E C -1.446 175.157 176.600 0.005 0.000 1.036 34 E CA -1.787 54.617 56.400 0.006 0.000 0.864 34 E CB 1.151 30.858 29.700 0.011 0.000 1.035 34 E HN 0.244 nan 8.360 nan 0.000 0.408 35 P HA 0.035 nan 4.420 nan 0.000 0.274 35 P C -0.041 177.265 177.300 0.011 0.000 1.237 35 P CA -0.147 62.958 63.100 0.008 0.000 0.793 35 P CB 0.930 32.636 31.700 0.010 0.000 0.977 36 R N 1.435 121.939 120.500 0.008 0.000 2.105 36 R HA -0.193 4.147 4.340 0.000 0.000 0.239 36 R C 2.242 178.557 176.300 0.025 0.000 1.135 36 R CA 2.364 58.470 56.100 0.010 0.000 0.967 36 R CB -0.843 29.460 30.300 0.004 0.000 0.861 36 R HN 0.633 nan 8.270 nan 0.000 0.442 37 E N -0.459 119.757 120.200 0.026 0.000 2.409 37 E HA -0.125 4.225 4.350 0.000 0.000 0.198 37 E C 1.116 177.744 176.600 0.046 0.000 1.024 37 E CA 1.391 57.812 56.400 0.035 0.000 0.861 37 E CB -1.147 28.569 29.700 0.027 0.000 0.788 37 E HN 0.817 nan 8.360 nan 0.000 0.521 38 N N 0.122 118.849 118.700 0.044 0.000 2.328 38 N HA 0.504 5.244 4.740 0.000 0.000 0.247 38 N C 0.009 175.562 175.510 0.071 0.000 1.165 38 N CA -0.066 53.015 53.050 0.052 0.000 0.873 38 N CB 0.023 38.531 38.487 0.036 0.000 1.125 38 N HN 0.370 nan 8.380 nan 0.000 0.513 39 I N 0.498 121.119 120.570 0.086 0.000 2.439 39 I HA 0.458 4.628 4.170 0.000 0.000 0.285 39 I C -1.157 175.060 176.117 0.167 0.000 1.021 39 I CA -0.969 60.392 61.300 0.102 0.000 1.091 39 I CB 1.613 39.638 38.000 0.042 0.000 1.242 39 I HN 0.239 nan 8.210 nan 0.000 0.439 40 F N 7.940 127.934 119.950 0.075 0.000 2.422 40 F HA 0.703 5.230 4.527 0.000 0.000 0.333 40 F C -1.381 174.537 175.800 0.197 0.000 1.095 40 F CA -0.815 57.247 58.000 0.103 0.000 1.038 40 F CB 1.349 40.388 39.000 0.065 0.000 1.156 40 F HN 0.293 nan 8.300 nan 0.000 0.483 41 F N 6.321 125.544 119.950 -1.211 0.000 2.581 41 F HA 0.695 5.222 4.527 0.000 0.000 0.311 41 F C -2.084 173.096 175.800 -1.033 0.000 1.113 41 F CA -1.220 56.268 58.000 -0.854 0.000 0.935 41 F CB 1.474 40.243 39.000 -0.384 0.000 1.232 41 F HN 0.441 nan 8.300 nan 0.000 0.445 42 V N 7.287 126.484 119.914 -1.196 0.000 2.808 42 V HA 0.617 4.737 4.120 0.000 0.000 0.308 42 V C -1.349 174.252 176.094 -0.821 0.000 1.099 42 V CA -0.636 61.151 62.300 -0.854 0.000 0.920 42 V CB 2.176 33.850 31.823 -0.249 0.000 1.014 42 V HN 0.691 nan 8.190 nan 0.000 0.425 43 I N 6.621 126.819 120.570 -0.621 0.000 2.354 43 I HA 0.591 4.762 4.170 0.000 0.000 0.292 43 I C 0.036 176.065 176.117 -0.146 0.000 0.989 43 I CA -0.537 60.540 61.300 -0.372 0.000 1.188 43 I CB 1.613 39.424 38.000 -0.315 0.000 1.342 43 I HN 0.490 nan 8.210 nan 0.000 0.457 44 R N 5.511 125.982 120.500 -0.049 0.000 2.445 44 R HA 0.581 4.921 4.340 0.000 0.000 0.308 44 R C -0.967 175.398 176.300 0.108 0.000 0.961 44 R CA -0.756 55.362 56.100 0.031 0.000 0.862 44 R CB 2.003 32.329 30.300 0.043 0.000 1.144 44 R HN 0.568 nan 8.270 nan 0.000 0.447 45 E N 0.426 120.712 120.200 0.145 0.000 2.277 45 E HA 0.643 4.993 4.350 0.000 0.000 0.266 45 E C -0.468 176.295 176.600 0.271 0.000 0.901 45 E CA -0.943 55.594 56.400 0.227 0.000 0.782 45 E CB 2.471 32.334 29.700 0.272 0.000 1.228 45 E HN 0.691 nan 8.360 nan 0.000 0.424 46 G N 0.325 109.349 108.800 0.374 0.000 2.687 46 G HA2 0.416 4.376 3.960 0.000 0.000 0.291 46 G HA3 0.416 4.376 3.960 0.000 0.000 0.291 46 G C -0.888 174.208 174.900 0.328 0.000 1.420 46 G CA -0.691 44.606 45.100 0.327 0.000 0.796 46 G HN 0.381 nan 8.290 nan 0.000 0.485 47 S N -0.912 114.925 115.700 0.229 0.000 2.603 47 S HA 0.411 4.881 4.470 0.000 0.000 0.268 47 S C 1.774 176.539 174.600 0.274 0.000 1.317 47 S CA 0.214 58.527 58.200 0.189 0.000 1.012 47 S CB 1.403 64.670 63.200 0.112 0.000 0.926 47 S HN 1.132 nan 8.310 nan 0.000 0.539 48 G N 0.915 109.836 108.800 0.202 0.000 2.469 48 G HA2 -0.198 3.763 3.960 0.000 0.000 0.220 48 G HA3 -0.198 3.763 3.960 0.000 0.000 0.220 48 G C 1.092 176.148 174.900 0.261 0.000 1.136 48 G CA 0.451 45.674 45.100 0.206 0.000 0.759 48 G HN 0.734 nan 8.290 nan 0.000 0.562 49 I N 0.491 121.188 120.570 0.213 0.000 2.916 49 I HA -0.085 4.085 4.170 0.000 0.000 0.267 49 I C 1.511 177.797 176.117 0.282 0.000 1.263 49 I CA 0.663 62.106 61.300 0.238 0.000 1.471 49 I CB -0.026 38.058 38.000 0.139 0.000 1.089 49 I HN 0.029 nan 8.210 nan 0.000 0.468 50 N N 0.253 119.091 118.700 0.229 0.000 2.467 50 N HA 0.035 4.775 4.740 0.000 0.000 0.184 50 N C -0.502 174.929 175.510 -0.133 0.000 1.106 50 N CA 0.523 53.613 53.050 0.068 0.000 0.892 50 N CB 0.071 38.562 38.487 0.007 0.000 0.969 50 N HN 0.145 nan 8.380 nan 0.000 0.454 51 F N 0.369 120.318 119.950 -0.002 0.000 2.411 51 F HA 0.372 4.899 4.527 0.000 0.000 0.352 51 F C 0.063 175.778 175.800 -0.141 0.000 1.123 51 F CA -0.920 57.045 58.000 -0.058 0.000 1.044 51 F CB 1.368 40.349 39.000 -0.032 0.000 1.135 51 F HN -0.378 nan 8.300 nan 0.000 0.461 52 V N 3.963 123.799 119.914 -0.130 0.000 2.350 52 V HA 0.360 4.480 4.120 0.000 0.000 0.285 52 V C -0.459 175.536 176.094 -0.166 0.000 1.014 52 V CA -0.806 61.340 62.300 -0.256 0.000 0.831 52 V CB 1.251 32.800 31.823 -0.457 0.000 1.000 52 V HN 0.564 nan 8.190 nan 0.000 0.433 53 E N 3.594 123.683 120.200 -0.184 0.000 2.145 53 E HA 0.447 4.797 4.350 0.000 0.000 0.270 53 E C 0.062 176.440 176.600 -0.370 0.000 0.906 53 E CA -0.638 55.543 56.400 -0.364 0.000 0.761 53 E CB 1.038 30.434 29.700 -0.505 0.000 1.116 53 E HN 0.912 nan 8.360 nan 0.000 0.408 54 H N 1.613 120.682 119.070 -0.001 0.000 3.047 54 H HA -0.255 4.302 4.556 0.000 0.000 0.263 54 H C 1.053 176.382 175.328 0.003 0.000 1.168 54 H CA 0.446 56.497 56.048 0.004 0.000 1.152 54 H CB -1.230 28.540 29.762 0.013 0.000 1.278 54 H HN 0.964 nan 8.280 nan 0.000 0.339 55 G N -1.624 107.203 108.800 0.046 0.000 2.213 55 G HA2 -0.195 3.765 3.960 0.000 0.000 0.236 55 G HA3 -0.195 3.765 3.960 0.000 0.000 0.236 55 G C -0.033 174.887 174.900 0.033 0.000 0.991 55 G CA 0.631 45.749 45.100 0.030 0.000 0.629 55 G HN 1.049 nan 8.290 nan 0.000 0.517 56 E N 1.724 121.943 120.200 0.032 0.000 2.174 56 E HA 0.602 4.952 4.350 0.000 0.000 0.282 56 E C -0.139 176.473 176.600 0.021 0.000 0.992 56 E CA -0.695 55.750 56.400 0.074 0.000 0.803 56 E CB 0.134 29.888 29.700 0.090 0.000 1.090 56 E HN 0.541 nan 8.360 nan 0.000 0.396 57 H N 2.091 121.184 119.070 0.038 0.000 2.819 57 H HA 0.174 4.730 4.556 0.000 0.000 0.303 57 H C 0.378 175.743 175.328 0.061 0.000 1.058 57 H CA -0.222 55.856 56.048 0.051 0.000 1.471 57 H CB 0.623 30.412 29.762 0.045 0.000 1.480 57 H HN 0.493 nan 8.280 nan 0.000 0.517 58 L N 6.130 127.442 121.223 0.149 0.000 2.467 58 L HA 0.108 4.448 4.340 0.000 0.000 0.270 58 L C -1.670 175.275 176.870 0.125 0.000 1.205 58 L CA -1.643 53.268 54.840 0.117 0.000 0.828 58 L CB 0.218 42.334 42.059 0.095 0.000 1.101 58 L HN 0.423 nan 8.230 nan 0.000 0.479 59 P HA 0.143 nan 4.420 nan 0.000 0.278 59 P C -1.179 176.169 177.300 0.081 0.000 1.258 59 P CA -0.702 62.444 63.100 0.077 0.000 0.811 59 P CB 0.763 32.494 31.700 0.052 0.000 1.063 60 D N -0.054 120.392 120.400 0.075 0.000 2.449 60 D HA -0.032 4.608 4.640 0.000 0.000 0.236 60 D C -0.103 176.250 176.300 0.089 0.000 1.149 60 D CA 0.589 54.644 54.000 0.092 0.000 0.878 60 D CB -0.221 40.625 40.800 0.076 0.000 1.198 60 D HN 0.297 nan 8.370 nan 0.000 0.446 61 Y N 1.605 121.904 120.300 -0.001 0.000 2.425 61 Y HA 0.263 4.814 4.550 0.000 0.000 0.331 61 Y C -0.489 175.409 175.900 -0.003 0.000 1.157 61 Y CA -0.238 57.848 58.100 -0.024 0.000 1.372 61 Y CB 0.591 39.014 38.460 -0.061 0.000 1.253 61 Y HN 0.039 nan 8.280 nan 0.000 0.536 62 V N 9.641 129.046 119.914 -0.849 0.000 2.313 62 V HA 0.287 4.408 4.120 0.000 0.000 0.278 62 V C -1.708 173.828 176.094 -0.929 0.000 1.017 62 V CA -1.566 60.350 62.300 -0.640 0.000 0.823 62 V CB 0.640 32.272 31.823 -0.318 0.000 1.010 62 V HN 0.804 nan 8.190 nan 0.000 0.443 63 P HA 0.000 nan 4.420 nan 0.000 0.000 63 P CA 0.000 62.918 63.100 -0.304 0.000 0.000 63 P CB 0.000 31.683 31.700 -0.028 0.000 0.000