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 1w2e_1_A DATA FIRST_RESID 5 DATA SEQUENCE NTLTVQILDK EYCINCPDDE RANLESAARY LDGKXREIRS SGKVIGADRV DATA SEQUENCE AVXAALNITH DLLHRKERLD QESSSTRERV RELLDRVDRA LA 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.518 175.510 0.014 0.000 1.280 5 N CA 0.000 53.056 53.050 0.011 0.000 0.885 5 N CB 0.000 38.493 38.487 0.010 0.000 1.341 6 T N 1.912 116.475 114.554 0.015 0.000 2.824 6 T HA 0.540 4.889 4.350 -0.002 0.000 0.280 6 T C -0.541 174.172 174.700 0.022 0.000 0.995 6 T CA -0.445 61.666 62.100 0.020 0.000 1.009 6 T CB 0.916 69.795 68.868 0.018 0.000 0.955 6 T HN 0.251 nan 8.240 nan 0.000 0.452 7 L N 2.768 124.008 121.223 0.029 0.000 2.329 7 L HA 0.584 4.923 4.340 -0.002 0.000 0.279 7 L C -0.576 176.321 176.870 0.044 0.000 1.014 7 L CA -0.509 54.350 54.840 0.032 0.000 0.814 7 L CB 1.770 43.847 42.059 0.031 0.000 1.257 7 L HN 0.613 nan 8.230 nan 0.000 0.424 8 T N 4.346 118.926 114.554 0.043 0.000 2.963 8 T HA 0.339 4.687 4.350 -0.002 0.000 0.343 8 T C -0.134 174.605 174.700 0.066 0.000 1.146 8 T CA -0.370 61.763 62.100 0.055 0.000 1.016 8 T CB 0.909 69.798 68.868 0.035 0.000 1.046 8 T HN 0.431 nan 8.240 nan 0.000 0.496 9 V N 1.905 121.877 119.914 0.098 0.000 2.997 9 V HA 0.752 4.871 4.120 -0.002 0.000 0.311 9 V C -0.420 175.762 176.094 0.147 0.000 1.066 9 V CA -0.942 61.418 62.300 0.100 0.000 1.039 9 V CB 1.623 33.495 31.823 0.081 0.000 1.081 9 V HN 0.538 nan 8.190 nan 0.000 0.467 10 Q N 1.502 121.374 119.800 0.121 0.000 2.325 10 Q HA 0.716 5.055 4.340 -0.002 0.000 0.270 10 Q C -1.148 174.935 176.000 0.138 0.000 1.020 10 Q CA -0.147 55.737 55.803 0.135 0.000 0.785 10 Q CB 1.600 30.384 28.738 0.077 0.000 1.259 10 Q HN 0.833 nan 8.270 nan 0.000 0.452 11 I N 4.103 124.800 120.570 0.213 0.000 2.468 11 I HA 0.246 4.415 4.170 -0.002 0.000 0.284 11 I C -0.725 175.484 176.117 0.152 0.000 1.038 11 I CA -1.125 60.253 61.300 0.130 0.000 1.083 11 I CB 1.689 39.691 38.000 0.003 0.000 1.223 11 I HN 0.568 nan 8.210 nan 0.000 0.443 12 L N 8.052 129.326 121.223 0.086 0.000 3.713 12 L HA -0.265 4.074 4.340 -0.002 0.000 0.499 12 L C 0.102 177.017 176.870 0.075 0.000 1.281 12 L CA 0.973 55.855 54.840 0.070 0.000 0.796 12 L CB -1.387 40.709 42.059 0.062 0.000 1.535 12 L HN 0.905 nan 8.230 nan 0.000 0.851 13 D N -1.194 119.244 120.400 0.063 0.000 3.059 13 D HA -0.223 4.415 4.640 -0.002 0.000 0.220 13 D C 0.454 176.773 176.300 0.033 0.000 1.169 13 D CA 1.604 55.630 54.000 0.042 0.000 0.902 13 D CB -0.498 40.319 40.800 0.028 0.000 1.116 13 D HN 0.719 nan 8.370 nan 0.000 0.417 14 K N -0.028 120.409 120.400 0.062 0.000 2.395 14 K HA 0.513 4.831 4.320 -0.002 0.000 0.247 14 K C -0.167 176.393 176.600 -0.067 0.000 0.973 14 K CA -0.635 55.635 56.287 -0.027 0.000 0.828 14 K CB 2.798 35.275 32.500 -0.039 0.000 1.272 14 K HN -0.045 nan 8.250 nan 0.000 0.439 15 E N 1.218 121.255 120.200 -0.272 0.000 2.202 15 E HA 0.351 4.700 4.350 -0.002 0.000 0.272 15 E C -1.548 174.731 176.600 -0.534 0.000 0.951 15 E CA -0.646 55.625 56.400 -0.215 0.000 0.813 15 E CB 0.954 30.582 29.700 -0.120 0.000 1.151 15 E HN 0.365 nan 8.360 nan 0.000 0.398 16 Y N 1.166 121.468 120.300 0.003 0.000 2.354 16 Y HA 0.315 4.863 4.550 -0.002 0.000 0.330 16 Y C -0.778 175.125 175.900 0.004 0.000 1.011 16 Y CA -0.907 57.195 58.100 0.003 0.000 1.099 16 Y CB 1.455 39.917 38.460 0.003 0.000 1.179 16 Y HN 0.440 nan 8.280 nan 0.000 0.442 17 C N 5.739 125.100 119.300 0.102 0.000 2.223 17 C HA 0.625 5.083 4.460 -0.002 0.000 0.324 17 C C 0.152 175.188 174.990 0.077 0.000 1.196 17 C CA -0.903 58.156 59.018 0.068 0.000 1.628 17 C CB -1.612 26.145 27.740 0.029 0.000 2.229 17 C HN 0.596 nan 8.230 nan 0.000 0.486 18 I N 3.260 123.874 120.570 0.073 0.000 2.377 18 I HA 0.248 4.416 4.170 -0.002 0.000 0.293 18 I C 0.111 176.250 176.117 0.037 0.000 0.987 18 I CA -0.269 61.065 61.300 0.057 0.000 1.185 18 I CB 0.998 39.029 38.000 0.053 0.000 1.341 18 I HN 0.532 nan 8.210 nan 0.000 0.455 19 N N 5.791 124.509 118.700 0.029 0.000 2.406 19 N HA 0.123 4.861 4.740 -0.002 0.000 0.265 19 N C -1.144 174.377 175.510 0.018 0.000 1.203 19 N CA 0.068 53.131 53.050 0.021 0.000 0.945 19 N CB 0.484 38.981 38.487 0.018 0.000 1.165 19 N HN 0.677 nan 8.380 nan 0.000 0.485 20 C N 7.024 126.334 119.300 0.017 0.000 2.431 20 C HA 0.620 5.078 4.460 -0.002 0.000 0.321 20 C C -2.550 172.448 174.990 0.012 0.000 1.202 20 C CA -1.814 57.212 59.018 0.014 0.000 1.398 20 C CB 1.053 28.803 27.740 0.016 0.000 2.047 20 C HN 0.679 nan 8.230 nan 0.000 0.465 21 P HA 0.156 nan 4.420 nan 0.000 0.271 21 P C 0.530 177.835 177.300 0.009 0.000 1.216 21 P CA 0.553 63.658 63.100 0.008 0.000 0.771 21 P CB 0.794 32.499 31.700 0.007 0.000 0.864 22 D N 1.802 122.207 120.400 0.008 0.000 2.244 22 D HA -0.248 4.390 4.640 -0.002 0.000 0.197 22 D C 1.259 177.564 176.300 0.007 0.000 1.006 22 D CA 1.630 55.635 54.000 0.008 0.000 0.888 22 D CB -0.199 40.605 40.800 0.007 0.000 0.912 22 D HN 0.495 nan 8.370 nan 0.000 0.452 23 D N 0.651 121.055 120.400 0.006 0.000 2.133 23 D HA -0.161 4.478 4.640 -0.002 0.000 0.195 23 D C 1.554 177.858 176.300 0.007 0.000 0.997 23 D CA 1.089 55.093 54.000 0.006 0.000 0.840 23 D CB 0.100 40.903 40.800 0.005 0.000 0.947 23 D HN 0.133 nan 8.370 nan 0.000 0.452 24 E N -0.383 119.822 120.200 0.008 0.000 2.474 24 E HA 0.087 4.436 4.350 -0.002 0.000 0.195 24 E C 2.023 178.629 176.600 0.011 0.000 1.039 24 E CA -0.138 56.267 56.400 0.009 0.000 0.881 24 E CB 0.203 29.908 29.700 0.008 0.000 0.970 24 E HN 0.378 nan 8.360 nan 0.000 0.486 25 R N 1.158 121.665 120.500 0.011 0.000 2.115 25 R HA -0.190 4.149 4.340 -0.002 0.000 0.239 25 R C 2.328 178.636 176.300 0.014 0.000 1.133 25 R CA 1.898 58.006 56.100 0.013 0.000 0.935 25 R CB -0.570 29.738 30.300 0.012 0.000 0.853 25 R HN 0.111 nan 8.270 nan 0.000 0.433 26 A N 1.491 124.318 122.820 0.012 0.000 1.865 26 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 26 A C 1.866 179.458 177.584 0.014 0.000 1.191 26 A CA 2.015 54.059 52.037 0.012 0.000 0.623 26 A CB -0.950 18.055 19.000 0.008 0.000 0.826 26 A HN 0.487 nan 8.150 nan 0.000 0.444 27 N N -0.303 118.405 118.700 0.014 0.000 2.036 27 N HA -0.156 4.583 4.740 -0.002 0.000 0.195 27 N C 1.773 177.296 175.510 0.022 0.000 1.037 27 N CA 1.393 54.453 53.050 0.017 0.000 0.855 27 N CB -0.275 38.221 38.487 0.015 0.000 1.033 27 N HN 0.448 nan 8.380 nan 0.000 0.423 28 L N 1.202 122.435 121.223 0.018 0.000 2.083 28 L HA -0.165 4.173 4.340 -0.002 0.000 0.209 28 L C 2.390 179.273 176.870 0.021 0.000 1.083 28 L CA 1.319 56.169 54.840 0.016 0.000 0.752 28 L CB -0.178 41.889 42.059 0.013 0.000 0.899 28 L HN 0.297 nan 8.230 nan 0.000 0.433 29 E N -0.571 119.643 120.200 0.023 0.000 2.106 29 E HA -0.202 4.146 4.350 -0.002 0.000 0.192 29 E C 2.162 178.783 176.600 0.034 0.000 0.984 29 E CA 1.384 57.800 56.400 0.027 0.000 0.806 29 E CB 0.148 29.862 29.700 0.024 0.000 0.750 29 E HN 0.569 nan 8.360 nan 0.000 0.458 30 S N 0.032 115.754 115.700 0.035 0.000 2.414 30 S HA 0.035 4.503 4.470 -0.002 0.000 0.227 30 S C 2.147 176.801 174.600 0.090 0.000 1.022 30 S CA 0.585 58.813 58.200 0.046 0.000 0.958 30 S CB 0.077 63.293 63.200 0.025 0.000 0.797 30 S HN 0.327 nan 8.310 nan 0.000 0.493 31 A N 2.180 125.049 122.820 0.082 0.000 1.902 31 A HA 0.319 4.638 4.320 -0.002 0.000 0.217 31 A C 2.510 180.136 177.584 0.069 0.000 1.181 31 A CA 1.624 53.721 52.037 0.101 0.000 0.623 31 A CB -1.413 17.616 19.000 0.048 0.000 0.818 31 A HN 0.797 nan 8.150 nan 0.000 0.443 32 A N -0.507 122.334 122.820 0.035 0.000 1.898 32 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 32 A C 2.254 179.862 177.584 0.040 0.000 1.181 32 A CA 1.627 53.669 52.037 0.009 0.000 0.620 32 A CB -0.471 18.534 19.000 0.007 0.000 0.819 32 A HN 0.530 nan 8.150 nan 0.000 0.442 33 R N -1.815 118.726 120.500 0.069 0.000 2.073 33 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 33 R C 2.118 178.502 176.300 0.140 0.000 1.134 33 R CA 1.741 57.889 56.100 0.081 0.000 0.952 33 R CB -0.480 29.858 30.300 0.064 0.000 0.850 33 R HN 0.733 nan 8.270 nan 0.000 0.433 34 Y N 0.409 120.706 120.300 -0.006 0.000 2.145 34 Y HA -0.289 4.260 4.550 -0.001 0.000 0.286 34 Y C 2.144 178.039 175.900 -0.008 0.000 1.145 34 Y CA 1.007 59.103 58.100 -0.005 0.000 1.148 34 Y CB -0.018 38.438 38.460 -0.007 0.000 0.981 34 Y HN 0.188 nan 8.280 nan 0.000 0.507 35 L N 1.217 122.435 121.223 -0.008 0.000 2.046 35 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 35 L C 1.883 178.726 176.870 -0.044 0.000 1.077 35 L CA 2.547 57.312 54.840 -0.125 0.000 0.747 35 L CB -1.094 40.891 42.059 -0.125 0.000 0.896 35 L HN 0.358 nan 8.230 nan 0.000 0.432 36 D N -1.090 119.313 120.400 0.005 0.000 2.092 36 D HA -0.176 4.463 4.640 -0.002 0.000 0.193 36 D C 2.184 178.505 176.300 0.036 0.000 0.994 36 D CA 1.685 55.697 54.000 0.021 0.000 0.828 36 D CB -0.545 40.278 40.800 0.038 0.000 0.963 36 D HN 0.407 nan 8.370 nan 0.000 0.450 37 G N 0.136 108.978 108.800 0.071 0.000 2.476 37 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.218 37 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.218 37 G C 1.046 175.987 174.900 0.067 0.000 1.164 37 G CA 0.910 46.059 45.100 0.082 0.000 0.768 37 G HN 0.382 nan 8.290 nan 0.000 0.560 41 E N 1.647 121.859 120.200 0.020 0.000 2.023 41 E HA -0.143 4.206 4.350 -0.002 0.000 0.196 41 E C 1.805 178.411 176.600 0.010 0.000 1.003 41 E CA 1.787 58.197 56.400 0.018 0.000 0.809 41 E CB -0.060 29.655 29.700 0.025 0.000 0.755 41 E HN 0.264 nan 8.360 nan 0.000 0.449 42 I N 0.763 121.336 120.570 0.005 0.000 2.151 42 I HA -0.305 3.863 4.170 -0.002 0.000 0.243 42 I C 2.782 178.899 176.117 -0.000 0.000 1.080 42 I CA 1.099 62.398 61.300 -0.001 0.000 1.339 42 I CB -0.350 37.645 38.000 -0.008 0.000 1.039 42 I HN 0.078 nan 8.210 nan 0.000 0.409 43 R N 0.836 121.337 120.500 0.003 0.000 2.092 43 R HA -0.070 4.269 4.340 -0.002 0.000 0.231 43 R C 1.399 177.702 176.300 0.005 0.000 1.119 43 R CA 1.108 57.211 56.100 0.004 0.000 0.970 43 R CB -0.100 30.205 30.300 0.008 0.000 0.864 43 R HN 0.235 nan 8.270 nan 0.000 0.440 44 S N 0.451 116.155 115.700 0.007 0.000 2.930 44 S HA 0.019 4.488 4.470 -0.002 0.000 0.257 44 S C 0.710 175.312 174.600 0.004 0.000 1.208 44 S CA 0.241 58.445 58.200 0.007 0.000 1.233 44 S CB 0.236 63.441 63.200 0.009 0.000 0.900 44 S HN 0.474 nan 8.310 nan 0.000 0.472 45 S N -0.364 115.337 115.700 0.002 0.000 4.403 45 S HA 0.603 5.071 4.470 -0.002 0.000 0.183 45 S C 1.250 175.849 174.600 -0.001 0.000 1.070 45 S CA 0.460 58.660 58.200 -0.000 0.000 1.145 45 S CB 0.271 63.470 63.200 -0.002 0.000 1.585 45 S HN 0.720 nan 8.310 nan 0.000 0.634 46 G N 1.179 109.978 108.800 -0.002 0.000 2.485 46 G HA2 -0.092 3.866 3.960 -0.002 0.000 0.181 46 G HA3 -0.092 3.866 3.960 -0.002 0.000 0.181 46 G C 0.900 175.797 174.900 -0.005 0.000 0.999 46 G CA 0.304 45.402 45.100 -0.003 0.000 0.721 46 G HN 0.329 nan 8.290 nan 0.000 0.486 47 K N 0.141 120.537 120.400 -0.007 0.000 2.063 47 K HA 0.063 4.381 4.320 -0.002 0.000 0.208 47 K C 0.950 177.545 176.600 -0.009 0.000 1.048 47 K CA 1.276 57.557 56.287 -0.009 0.000 0.928 47 K CB -0.057 32.435 32.500 -0.013 0.000 0.713 47 K HN 0.336 nan 8.250 nan 0.000 0.442 48 V N 2.809 122.718 119.914 -0.008 0.000 2.370 48 V HA 0.270 4.388 4.120 -0.002 0.000 0.279 48 V C 0.001 176.093 176.094 -0.004 0.000 1.029 48 V CA -0.425 61.870 62.300 -0.008 0.000 0.870 48 V CB 1.228 33.045 31.823 -0.009 0.000 0.984 48 V HN 0.076 nan 8.190 nan 0.000 0.451 49 I N 4.425 124.993 120.570 -0.004 0.000 2.382 49 I HA 0.767 4.936 4.170 -0.002 0.000 0.286 49 I C 0.449 176.565 176.117 -0.001 0.000 1.002 49 I CA -0.263 61.036 61.300 -0.001 0.000 1.135 49 I CB 1.762 39.761 38.000 -0.001 0.000 1.288 49 I HN 0.827 nan 8.210 nan 0.000 0.448 50 G N 3.919 112.720 108.800 0.001 0.000 3.160 50 G HA2 0.145 4.104 3.960 -0.002 0.000 0.573 50 G HA3 0.145 4.104 3.960 -0.002 0.000 0.573 50 G C 0.300 175.203 174.900 0.005 0.000 1.286 50 G CA -0.311 44.791 45.100 0.003 0.000 1.151 50 G HN 0.840 nan 8.290 nan 0.000 0.555 51 A N 1.940 124.766 122.820 0.010 0.000 1.997 51 A HA -0.097 4.221 4.320 -0.002 0.000 0.221 51 A C 2.240 179.832 177.584 0.013 0.000 1.172 51 A CA 2.665 54.711 52.037 0.015 0.000 0.645 51 A CB -0.291 18.724 19.000 0.024 0.000 0.813 51 A HN 1.172 nan 8.150 nan 0.000 0.454 52 D N -0.569 119.837 120.400 0.010 0.000 2.149 52 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 52 D C 1.914 178.212 176.300 -0.003 0.000 0.972 52 D CA 1.139 55.143 54.000 0.006 0.000 0.835 52 D CB -0.597 40.208 40.800 0.008 0.000 0.966 52 D HN 0.531 nan 8.370 nan 0.000 0.476 53 R N 0.598 121.096 120.500 -0.004 0.000 2.092 53 R HA 0.004 4.343 4.340 -0.002 0.000 0.231 53 R C 2.617 178.910 176.300 -0.013 0.000 1.119 53 R CA 0.855 56.950 56.100 -0.009 0.000 0.970 53 R CB -0.340 29.956 30.300 -0.007 0.000 0.864 53 R HN 0.096 nan 8.270 nan 0.000 0.440 54 V N 1.317 121.225 119.914 -0.009 0.000 2.287 54 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 54 V C 2.505 178.585 176.094 -0.022 0.000 1.053 54 V CA 2.091 64.384 62.300 -0.012 0.000 1.027 54 V CB -0.825 30.995 31.823 -0.005 0.000 0.646 54 V HN 0.402 nan 8.190 nan 0.000 0.447 55 A N -0.478 122.328 122.820 -0.023 0.000 1.877 55 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 55 A C 1.578 179.135 177.584 -0.046 0.000 1.186 55 A CA 1.257 53.270 52.037 -0.040 0.000 0.620 55 A CB -0.531 18.445 19.000 -0.039 0.000 0.822 55 A HN 0.307 nan 8.150 nan 0.000 0.443 59 A N 0.481 123.247 122.820 -0.090 0.000 1.933 59 A HA 0.070 4.389 4.320 -0.002 0.000 0.218 59 A C 2.005 179.553 177.584 -0.061 0.000 1.175 59 A CA 1.721 53.701 52.037 -0.094 0.000 0.628 59 A CB -0.700 18.255 19.000 -0.075 0.000 0.814 59 A HN 0.588 nan 8.150 nan 0.000 0.444 60 L N -0.748 120.453 121.223 -0.037 0.000 2.093 60 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 60 L C 2.337 179.219 176.870 0.021 0.000 1.085 60 L CA 1.540 56.375 54.840 -0.009 0.000 0.755 60 L CB -0.629 41.424 42.059 -0.011 0.000 0.904 60 L HN 0.506 nan 8.230 nan 0.000 0.435 61 N N 0.178 118.883 118.700 0.008 0.000 2.142 61 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 61 N C 1.971 177.523 175.510 0.070 0.000 1.023 61 N CA 0.873 53.958 53.050 0.058 0.000 0.852 61 N CB 0.006 38.508 38.487 0.026 0.000 0.998 61 N HN 0.241 nan 8.380 nan 0.000 0.424 62 I N 0.935 121.482 120.570 -0.038 0.000 2.264 62 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 62 I C 2.016 178.130 176.117 -0.005 0.000 1.111 62 I CA 1.115 62.358 61.300 -0.095 0.000 1.382 62 I CB -0.400 37.403 38.000 -0.330 0.000 1.060 62 I HN 0.182 nan 8.210 nan 0.000 0.418 63 T N -1.081 113.475 114.554 0.003 0.000 2.777 63 T HA -0.247 4.102 4.350 -0.002 0.000 0.266 63 T C 1.809 176.542 174.700 0.056 0.000 1.040 63 T CA 1.763 63.878 62.100 0.025 0.000 1.141 63 T CB -0.401 68.480 68.868 0.022 0.000 0.868 63 T HN 0.476 nan 8.240 nan 0.000 0.444 64 H N 1.749 120.828 119.070 0.015 0.000 2.293 64 H HA -0.078 4.477 4.556 -0.002 0.000 0.300 64 H C 1.878 177.249 175.328 0.072 0.000 1.082 64 H CA 1.929 57.996 56.048 0.030 0.000 1.308 64 H CB -0.573 29.190 29.762 0.002 0.000 1.375 64 H HN 0.121 nan 8.280 nan 0.000 0.495 65 D N 0.106 120.413 120.400 -0.155 0.000 2.157 65 D HA -0.165 4.474 4.640 -0.002 0.000 0.191 65 D C 2.158 178.416 176.300 -0.070 0.000 1.004 65 D CA 1.460 55.394 54.000 -0.111 0.000 0.854 65 D CB -0.318 40.546 40.800 0.106 0.000 0.936 65 D HN 0.300 nan 8.370 nan 0.000 0.446 66 L N 0.048 121.263 121.223 -0.012 0.000 2.109 66 L HA -0.024 4.314 4.340 -0.002 0.000 0.207 66 L C 2.441 179.295 176.870 -0.027 0.000 1.086 66 L CA 0.874 55.716 54.840 0.003 0.000 0.760 66 L CB -0.771 41.310 42.059 0.037 0.000 0.910 66 L HN 0.107 nan 8.230 nan 0.000 0.437 67 L N -1.568 119.630 121.223 -0.042 0.000 2.093 67 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 67 L C 2.597 179.449 176.870 -0.030 0.000 1.085 67 L CA 1.067 55.894 54.840 -0.022 0.000 0.755 67 L CB -0.510 41.557 42.059 0.014 0.000 0.904 67 L HN 0.352 nan 8.230 nan 0.000 0.435 68 H N 0.080 119.017 119.070 -0.222 0.000 2.428 68 H HA -0.137 4.418 4.556 -0.002 0.000 0.296 68 H C 2.370 177.634 175.328 -0.106 0.000 1.062 68 H CA 1.464 57.396 56.048 -0.193 0.000 1.350 68 H CB 0.152 29.689 29.762 -0.375 0.000 1.403 68 H HN 0.053 nan 8.280 nan 0.000 0.533 69 R N 0.503 120.940 120.500 -0.105 0.000 2.075 69 R HA -0.102 4.237 4.340 -0.002 0.000 0.232 69 R C 2.298 178.526 176.300 -0.120 0.000 1.126 69 R CA 1.643 57.674 56.100 -0.115 0.000 0.963 69 R CB -0.076 30.197 30.300 -0.045 0.000 0.858 69 R HN 0.234 nan 8.270 nan 0.000 0.435 70 K N 0.006 120.354 120.400 -0.086 0.000 2.148 70 K HA -0.137 4.181 4.320 -0.002 0.000 0.204 70 K C 1.726 178.276 176.600 -0.083 0.000 1.050 70 K CA 1.155 57.402 56.287 -0.066 0.000 0.942 70 K CB 0.128 32.605 32.500 -0.038 0.000 0.724 70 K HN 0.087 nan 8.250 nan 0.000 0.446 71 E N 0.929 121.060 120.200 -0.115 0.000 2.106 71 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 71 E C 2.013 178.524 176.600 -0.149 0.000 0.984 71 E CA 0.977 57.310 56.400 -0.111 0.000 0.806 71 E CB 0.069 29.710 29.700 -0.099 0.000 0.750 71 E HN 0.114 nan 8.360 nan 0.000 0.458 72 R N 0.269 120.622 120.500 -0.245 0.000 2.092 72 R HA 0.032 4.370 4.340 -0.002 0.000 0.231 72 R C 2.488 178.719 176.300 -0.116 0.000 1.119 72 R CA 0.679 56.651 56.100 -0.213 0.000 0.970 72 R CB -0.594 29.537 30.300 -0.282 0.000 0.864 72 R HN 0.176 nan 8.270 nan 0.000 0.440 73 L N 0.015 121.178 121.223 -0.101 0.000 2.056 73 L HA -0.183 4.155 4.340 -0.002 0.000 0.207 73 L C 1.308 178.147 176.870 -0.050 0.000 1.078 73 L CA 1.570 56.371 54.840 -0.064 0.000 0.749 73 L CB -0.283 41.743 42.059 -0.055 0.000 0.901 73 L HN 0.213 nan 8.230 nan 0.000 0.433 74 D N -0.597 119.772 120.400 -0.051 0.000 2.149 74 D HA -0.225 4.414 4.640 -0.002 0.000 0.198 74 D C 2.228 178.508 176.300 -0.033 0.000 0.990 74 D CA 1.114 55.092 54.000 -0.037 0.000 0.839 74 D CB -0.056 40.724 40.800 -0.033 0.000 0.948 74 D HN 0.386 nan 8.370 nan 0.000 0.460 75 Q N -0.178 119.597 119.800 -0.042 0.000 2.079 75 Q HA -0.157 4.182 4.340 -0.002 0.000 0.200 75 Q C 1.939 177.922 176.000 -0.028 0.000 0.974 75 Q CA 1.016 56.799 55.803 -0.033 0.000 0.840 75 Q CB 0.035 28.749 28.738 -0.040 0.000 0.898 75 Q HN 0.116 nan 8.270 nan 0.000 0.430 76 E N 0.313 120.492 120.200 -0.034 0.000 2.110 76 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 76 E C 1.854 178.442 176.600 -0.021 0.000 0.988 76 E CA 1.530 57.913 56.400 -0.027 0.000 0.804 76 E CB -0.082 29.599 29.700 -0.031 0.000 0.745 76 E HN 0.106 nan 8.360 nan 0.000 0.458 77 S N -0.618 115.069 115.700 -0.022 0.000 2.368 77 S HA -0.113 4.355 4.470 -0.002 0.000 0.224 77 S C 2.055 176.647 174.600 -0.014 0.000 1.029 77 S CA 1.032 59.221 58.200 -0.017 0.000 0.988 77 S CB -0.478 62.712 63.200 -0.017 0.000 0.838 77 S HN 0.280 nan 8.310 nan 0.000 0.462 78 S N 0.916 116.607 115.700 -0.014 0.000 2.370 78 S HA -0.115 4.354 4.470 -0.002 0.000 0.226 78 S C 2.162 176.757 174.600 -0.009 0.000 1.033 78 S CA 1.502 59.695 58.200 -0.011 0.000 1.011 78 S CB -0.474 62.720 63.200 -0.011 0.000 0.852 78 S HN 0.512 nan 8.310 nan 0.000 0.457 79 S N 0.449 116.143 115.700 -0.010 0.000 2.356 79 S HA -0.140 4.328 4.470 -0.002 0.000 0.223 79 S C 2.220 176.815 174.600 -0.008 0.000 1.032 79 S CA 2.297 60.492 58.200 -0.008 0.000 1.005 79 S CB -1.013 62.181 63.200 -0.009 0.000 0.867 79 S HN 0.851 nan 8.310 nan 0.000 0.449 80 T N -0.136 114.413 114.554 -0.009 0.000 2.929 80 T HA -0.019 4.329 4.350 -0.002 0.000 0.271 80 T C 1.852 176.548 174.700 -0.007 0.000 1.085 80 T CA 0.918 63.013 62.100 -0.008 0.000 1.125 80 T CB -0.453 68.410 68.868 -0.009 0.000 0.874 80 T HN 0.419 nan 8.240 nan 0.000 0.494 81 R N 0.856 121.352 120.500 -0.007 0.000 2.092 81 R HA 0.013 4.352 4.340 -0.002 0.000 0.231 81 R C 2.713 179.011 176.300 -0.005 0.000 1.119 81 R CA 1.632 57.728 56.100 -0.006 0.000 0.970 81 R CB -0.171 30.125 30.300 -0.006 0.000 0.864 81 R HN 0.644 nan 8.270 nan 0.000 0.440 82 E N 0.273 120.470 120.200 -0.005 0.000 2.072 82 E HA -0.159 4.189 4.350 -0.002 0.000 0.191 82 E C 2.075 178.673 176.600 -0.003 0.000 0.985 82 E CA 0.859 57.257 56.400 -0.004 0.000 0.801 82 E CB -0.027 29.671 29.700 -0.003 0.000 0.750 82 E HN 0.271 nan 8.360 nan 0.000 0.452 83 R N 0.470 120.968 120.500 -0.004 0.000 2.115 83 R HA -0.072 4.267 4.340 -0.002 0.000 0.230 83 R C 2.380 178.678 176.300 -0.003 0.000 1.111 83 R CA 0.770 56.868 56.100 -0.003 0.000 0.976 83 R CB -0.140 30.157 30.300 -0.004 0.000 0.870 83 R HN 0.044 nan 8.270 nan 0.000 0.445 84 V N 0.689 120.600 119.914 -0.004 0.000 2.453 84 V HA -0.196 3.923 4.120 -0.002 0.000 0.247 84 V C 2.062 178.155 176.094 -0.003 0.000 1.048 84 V CA 1.619 63.916 62.300 -0.004 0.000 1.049 84 V CB -0.341 31.480 31.823 -0.004 0.000 0.672 84 V HN 0.255 nan 8.190 nan 0.000 0.457 85 R N -0.218 120.280 120.500 -0.003 0.000 2.148 85 R HA -0.103 4.235 4.340 -0.002 0.000 0.223 85 R C 2.304 178.603 176.300 -0.002 0.000 1.088 85 R CA 1.118 57.217 56.100 -0.002 0.000 0.985 85 R CB -0.175 30.124 30.300 -0.002 0.000 0.880 85 R HN 0.606 nan 8.270 nan 0.000 0.451 86 E N 0.964 121.163 120.200 -0.002 0.000 2.106 86 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 86 E C 1.857 178.456 176.600 -0.002 0.000 0.984 86 E CA 0.719 57.117 56.400 -0.002 0.000 0.806 86 E CB 0.085 29.784 29.700 -0.002 0.000 0.750 86 E HN 0.300 nan 8.360 nan 0.000 0.458 87 L N 0.631 121.852 121.223 -0.002 0.000 2.027 87 L HA -0.177 4.161 4.340 -0.002 0.000 0.206 87 L C 2.550 179.418 176.870 -0.002 0.000 1.074 87 L CA 0.826 55.665 54.840 -0.002 0.000 0.745 87 L CB -0.178 41.879 42.059 -0.002 0.000 0.898 87 L HN 0.293 nan 8.230 nan 0.000 0.433 88 L N -0.389 120.833 121.223 -0.002 0.000 2.012 88 L HA -0.313 4.026 4.340 -0.002 0.000 0.210 88 L C 2.236 179.105 176.870 -0.001 0.000 1.073 88 L CA 1.531 56.370 54.840 -0.002 0.000 0.748 88 L CB -0.546 41.512 42.059 -0.002 0.000 0.891 88 L HN 0.326 nan 8.230 nan 0.000 0.431 89 D N -0.794 119.605 120.400 -0.001 0.000 2.144 89 D HA -0.201 4.437 4.640 -0.002 0.000 0.199 89 D C 2.199 178.499 176.300 -0.001 0.000 0.984 89 D CA 0.899 54.898 54.000 -0.001 0.000 0.834 89 D CB -0.151 40.648 40.800 -0.001 0.000 0.955 89 D HN 0.230 nan 8.370 nan 0.000 0.465 90 R N 0.764 121.263 120.500 -0.001 0.000 2.081 90 R HA -0.112 4.226 4.340 -0.002 0.000 0.235 90 R C 2.163 178.462 176.300 -0.001 0.000 1.131 90 R CA 0.928 57.028 56.100 -0.001 0.000 0.960 90 R CB -0.253 30.046 30.300 -0.001 0.000 0.856 90 R HN 0.013 nan 8.270 nan 0.000 0.436 91 V N 1.485 121.398 119.914 -0.001 0.000 2.295 91 V HA -0.243 3.875 4.120 -0.002 0.000 0.246 91 V C 1.538 177.631 176.094 -0.001 0.000 1.049 91 V CA 2.226 64.525 62.300 -0.001 0.000 1.024 91 V CB -0.504 31.318 31.823 -0.001 0.000 0.648 91 V HN 0.363 nan 8.190 nan 0.000 0.447 92 D N -0.419 119.980 120.400 -0.001 0.000 2.144 92 D HA -0.120 4.519 4.640 -0.002 0.000 0.199 92 D C 2.418 178.717 176.300 -0.001 0.000 0.984 92 D CA 1.032 55.031 54.000 -0.001 0.000 0.834 92 D CB -0.207 40.592 40.800 -0.001 0.000 0.955 92 D HN 0.331 nan 8.370 nan 0.000 0.465 93 R N -0.400 120.100 120.500 -0.001 0.000 2.193 93 R HA 0.294 4.633 4.340 -0.002 0.000 0.213 93 R C 0.061 176.360 176.300 -0.001 0.000 1.055 93 R CA 0.751 56.850 56.100 -0.001 0.000 0.995 93 R CB 0.462 30.762 30.300 -0.001 0.000 0.893 93 R HN 0.012 nan 8.270 nan 0.000 0.459 94 A N 0.907 123.727 122.820 -0.001 0.000 2.667 94 A HA 0.529 4.848 4.320 -0.002 0.000 0.291 94 A C -0.902 176.681 177.584 -0.001 0.000 1.123 94 A CA -0.488 51.549 52.037 -0.001 0.000 0.832 94 A CB 0.635 19.635 19.000 -0.001 0.000 1.396 94 A HN 0.140 nan 8.150 nan 0.000 0.401 95 L N 0.049 121.272 121.223 -0.001 0.000 3.141 95 L HA 0.717 5.056 4.340 -0.002 0.000 0.305 95 L C -0.762 176.107 176.870 -0.001 0.000 0.875 95 L CA -0.090 54.749 54.840 -0.001 0.000 1.073 95 L CB 1.330 43.389 42.059 -0.001 0.000 1.674 95 L HN 1.690 nan 8.230 nan 0.000 0.362 96 A N 0.000 122.819 122.820 -0.001 0.000 2.254 96 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 96 A CA 0.000 nan 52.037 nan 0.000 0.836 96 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486