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 1n9s_1_F DATA FIRST_RESID 17 DATA SEQUENCE PFLKGLVNHR VGVKLKFNST EYRGTLVSTD NYFNLQLNEA EEFVAGVSHG DATA SEQUENCE TLGEIFIRSN NVLYIRELPN 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 17 P HA 0.000 nan 4.420 nan 0.000 0.000 17 P C 0.000 177.390 177.300 0.149 0.000 0.000 17 P CA 0.000 63.162 63.100 0.104 0.000 0.000 17 P CB 0.000 31.735 31.700 0.059 0.000 0.000 18 F N -0.742 119.184 119.950 -0.040 0.000 2.455 18 F HA 0.322 4.849 4.527 0.000 0.000 0.278 18 F C 1.017 176.760 175.800 -0.095 0.000 0.887 18 F CA 0.081 58.050 58.000 -0.052 0.000 1.104 18 F CB 0.259 39.237 39.000 -0.035 0.000 0.949 18 F HN 0.107 nan 8.300 nan 0.000 0.750 19 L N 0.800 122.059 121.223 0.061 0.000 2.592 19 L HA 0.133 4.473 4.340 0.000 0.000 0.227 19 L C 1.943 178.766 176.870 -0.078 0.000 1.127 19 L CA 0.267 55.064 54.840 -0.071 0.000 0.884 19 L CB -0.296 41.678 42.059 -0.142 0.000 1.065 19 L HN 0.070 nan 8.230 nan 0.000 0.457 20 K N 0.964 121.334 120.400 -0.050 0.000 2.281 20 K HA -0.140 4.180 4.320 0.000 0.000 0.203 20 K C 2.019 178.593 176.600 -0.043 0.000 1.046 20 K CA 1.195 57.463 56.287 -0.032 0.000 0.938 20 K CB -0.120 32.371 32.500 -0.014 0.000 0.737 20 K HN 0.375 nan 8.250 nan 0.000 0.458 21 G N 0.870 109.614 108.800 -0.092 0.000 2.422 21 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 21 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 21 G C 1.285 176.102 174.900 -0.139 0.000 1.146 21 G CA 0.461 45.492 45.100 -0.115 0.000 0.769 21 G HN 0.239 nan 8.290 nan 0.000 0.547 22 L N 0.889 122.030 121.223 -0.137 0.000 2.554 22 L HA 0.156 4.496 4.340 0.000 0.000 0.226 22 L C 0.916 177.859 176.870 0.121 0.000 1.137 22 L CA -0.581 54.180 54.840 -0.133 0.000 0.863 22 L CB -0.010 41.986 42.059 -0.106 0.000 0.985 22 L HN -0.059 nan 8.230 nan 0.000 0.451 23 V N 1.419 121.391 119.914 0.097 0.000 2.928 23 V HA -0.157 3.963 4.120 0.000 0.000 0.307 23 V C 1.210 177.401 176.094 0.161 0.000 1.105 23 V CA 0.599 62.956 62.300 0.095 0.000 1.223 23 V CB 0.319 32.168 31.823 0.044 0.000 0.930 23 V HN 0.636 nan 8.190 nan 0.000 0.499 24 N N 0.847 119.576 118.700 0.048 0.000 2.778 24 N HA -0.188 4.552 4.740 0.000 0.000 0.249 24 N C -0.058 175.364 175.510 -0.146 0.000 1.069 24 N CA 1.177 54.198 53.050 -0.048 0.000 0.831 24 N CB -0.931 37.498 38.487 -0.098 0.000 1.142 24 N HN 0.891 nan 8.380 nan 0.000 0.573 25 H N -0.067 118.989 119.070 -0.023 0.000 2.567 25 H HA 0.422 4.978 4.556 0.000 0.000 0.345 25 H C 0.605 175.925 175.328 -0.014 0.000 1.169 25 H CA -0.543 55.494 56.048 -0.019 0.000 1.227 25 H CB 1.052 30.801 29.762 -0.022 0.000 1.607 25 H HN 0.013 nan 8.280 nan 0.000 0.534 26 R N 1.861 122.421 120.500 0.100 0.000 2.267 26 R HA 0.392 4.732 4.340 0.000 0.000 0.319 26 R C -0.927 175.416 176.300 0.071 0.000 1.067 26 R CA -0.364 55.771 56.100 0.059 0.000 0.936 26 R CB -0.054 30.266 30.300 0.033 0.000 1.006 26 R HN 0.487 nan 8.270 nan 0.000 0.452 27 V N 0.667 120.614 119.914 0.055 0.000 3.141 27 V HA 0.889 5.009 4.120 0.000 0.000 0.312 27 V C -0.232 175.886 176.094 0.041 0.000 1.157 27 V CA -0.872 61.458 62.300 0.050 0.000 1.041 27 V CB 1.980 33.837 31.823 0.056 0.000 1.071 27 V HN 0.770 nan 8.190 nan 0.000 0.441 28 G N 0.167 108.996 108.800 0.048 0.000 2.530 28 G HA2 0.628 4.588 3.960 0.000 0.000 0.316 28 G HA3 0.628 4.588 3.960 0.000 0.000 0.316 28 G C -1.295 173.633 174.900 0.046 0.000 1.298 28 G CA -0.669 44.449 45.100 0.030 0.000 0.948 28 G HN 0.983 nan 8.290 nan 0.000 0.486 29 V N 2.031 121.968 119.914 0.039 0.000 2.384 29 V HA 0.460 4.580 4.120 0.000 0.000 0.287 29 V C 0.071 176.106 176.094 -0.099 0.000 1.020 29 V CA -0.879 61.435 62.300 0.024 0.000 0.850 29 V CB 1.418 33.311 31.823 0.117 0.000 0.987 29 V HN 0.793 nan 8.190 nan 0.000 0.436 30 K N 5.233 125.455 120.400 -0.296 0.000 2.235 30 K HA 0.688 5.008 4.320 0.000 0.000 0.266 30 K C -0.653 175.716 176.600 -0.384 0.000 0.980 30 K CA -0.485 55.531 56.287 -0.453 0.000 0.849 30 K CB 1.103 33.066 32.500 -0.894 0.000 1.098 30 K HN 0.583 nan 8.250 nan 0.000 0.445 31 L N 3.546 124.546 121.223 -0.372 0.000 2.543 31 L HA 0.309 4.649 4.340 0.000 0.000 0.231 31 L C 0.995 177.600 176.870 -0.441 0.000 1.194 31 L CA -0.370 54.212 54.840 -0.430 0.000 0.823 31 L CB 0.496 42.184 42.059 -0.618 0.000 1.374 31 L HN 0.732 nan 8.230 nan 0.000 0.507 32 K N -0.944 119.151 120.400 -0.509 0.000 2.354 32 K HA 0.132 4.452 4.320 0.000 0.000 0.194 32 K C 0.858 177.349 176.600 -0.181 0.000 1.038 32 K CA 0.404 56.528 56.287 -0.272 0.000 1.052 32 K CB 0.142 32.568 32.500 -0.123 0.000 0.861 32 K HN 0.526 nan 8.250 nan 0.000 0.535 33 F N -1.265 118.665 119.950 -0.033 0.000 2.740 33 F HA 0.458 4.985 4.527 0.000 0.000 0.304 33 F C 0.136 175.917 175.800 -0.031 0.000 1.098 33 F CA -0.951 57.035 58.000 -0.024 0.000 1.258 33 F CB -0.119 38.874 39.000 -0.012 0.000 1.061 33 F HN -0.206 nan 8.300 nan 0.000 0.598 34 N N 0.223 118.927 118.700 0.006 0.000 2.577 34 N HA 0.220 4.960 4.740 0.000 0.000 0.285 34 N C -0.592 174.866 175.510 -0.087 0.000 1.309 34 N CA 0.009 53.088 53.050 0.048 0.000 0.798 34 N CB 1.767 40.324 38.487 0.117 0.000 1.463 34 N HN 0.007 nan 8.380 nan 0.000 0.518 35 S N -0.528 115.133 115.700 -0.066 0.000 3.697 35 S HA 0.247 4.717 4.470 0.000 0.000 0.207 35 S C -0.152 174.362 174.600 -0.143 0.000 1.459 35 S CA -0.400 57.744 58.200 -0.094 0.000 1.122 35 S CB -0.885 62.283 63.200 -0.053 0.000 1.311 35 S HN 0.355 nan 8.310 nan 0.000 0.487 36 T N 2.023 116.446 114.554 -0.217 0.000 2.856 36 T HA 0.574 4.924 4.350 0.000 0.000 0.283 36 T C -0.802 173.675 174.700 -0.373 0.000 1.008 36 T CA -0.680 61.237 62.100 -0.306 0.000 0.997 36 T CB 1.838 70.485 68.868 -0.368 0.000 0.992 36 T HN 0.631 nan 8.240 nan 0.000 0.454 37 E N 1.831 121.812 120.200 -0.364 0.000 2.304 37 E HA 0.355 4.705 4.350 0.000 0.000 0.277 37 E C -1.693 174.773 176.600 -0.223 0.000 0.898 37 E CA -0.662 55.567 56.400 -0.285 0.000 0.764 37 E CB 1.444 31.048 29.700 -0.159 0.000 1.216 37 E HN 0.639 nan 8.360 nan 0.000 0.419 38 Y N 2.536 122.864 120.300 0.046 0.000 2.330 38 Y HA 0.473 5.023 4.550 0.000 0.000 0.336 38 Y C 0.391 176.342 175.900 0.086 0.000 1.036 38 Y CA -0.812 57.343 58.100 0.093 0.000 1.125 38 Y CB 1.519 40.004 38.460 0.042 0.000 1.194 38 Y HN 0.257 nan 8.280 nan 0.000 0.469 39 R N 1.768 122.446 120.500 0.296 0.000 2.711 39 R HA 0.845 5.185 4.340 0.000 0.000 0.284 39 R C -0.340 176.048 176.300 0.147 0.000 0.968 39 R CA -0.918 55.276 56.100 0.157 0.000 0.924 39 R CB 2.113 32.461 30.300 0.081 0.000 1.162 39 R HN 0.902 nan 8.270 nan 0.000 0.465 40 G N -0.035 108.815 108.800 0.084 0.000 2.315 40 G HA2 0.076 4.036 3.960 0.000 0.000 0.294 40 G HA3 0.076 4.036 3.960 0.000 0.000 0.294 40 G C -1.391 173.528 174.900 0.032 0.000 1.300 40 G CA -0.824 44.310 45.100 0.057 0.000 0.843 40 G HN 0.353 nan 8.290 nan 0.000 0.527 41 T N 1.359 115.921 114.554 0.012 0.000 2.723 41 T HA 0.380 4.730 4.350 0.000 0.000 0.297 41 T C 0.233 174.925 174.700 -0.015 0.000 0.925 41 T CA -0.134 61.967 62.100 0.001 0.000 1.030 41 T CB 1.034 69.894 68.868 -0.014 0.000 0.905 41 T HN 0.670 nan 8.240 nan 0.000 0.502 42 L N 6.681 127.906 121.223 0.003 0.000 2.515 42 L HA 0.177 4.517 4.340 0.000 0.000 0.281 42 L C 1.130 177.982 176.870 -0.030 0.000 1.131 42 L CA 0.470 55.300 54.840 -0.017 0.000 0.905 42 L CB -0.240 41.823 42.059 0.007 0.000 1.246 42 L HN 0.503 nan 8.230 nan 0.000 0.463 43 V N 3.419 123.291 119.914 -0.069 0.000 2.323 43 V HA -0.021 4.099 4.120 0.000 0.000 0.244 43 V C 1.207 177.275 176.094 -0.045 0.000 1.041 43 V CA 1.594 63.855 62.300 -0.064 0.000 1.025 43 V CB -0.247 31.514 31.823 -0.102 0.000 0.656 43 V HN 0.993 nan 8.190 nan 0.000 0.451 44 S N -2.417 113.248 115.700 -0.058 0.000 2.656 44 S HA 0.715 5.185 4.470 0.000 0.000 0.273 44 S C -0.730 173.860 174.600 -0.017 0.000 1.168 44 S CA -0.082 58.104 58.200 -0.023 0.000 0.817 44 S CB 2.615 65.816 63.200 0.002 0.000 1.146 44 S HN 0.235 nan 8.310 nan 0.000 0.475 45 T N 0.509 115.067 114.554 0.006 0.000 2.658 45 T HA 0.680 5.030 4.350 0.000 0.000 0.306 45 T C -2.378 172.340 174.700 0.031 0.000 1.544 45 T CA -0.433 61.673 62.100 0.011 0.000 0.991 45 T CB 0.997 69.846 68.868 -0.032 0.000 1.774 45 T HN 1.140 nan 8.240 nan 0.000 0.479 46 D N -1.357 119.067 120.400 0.040 0.000 2.648 46 D HA 0.371 5.011 4.640 0.000 0.000 0.244 46 D C 0.494 176.851 176.300 0.096 0.000 1.244 46 D CA -0.782 53.261 54.000 0.072 0.000 0.772 46 D CB 0.355 41.211 40.800 0.093 0.000 1.379 46 D HN 0.273 nan 8.370 nan 0.000 0.428 47 N N 0.035 118.806 118.700 0.119 0.000 2.112 47 N HA -0.278 4.462 4.740 0.000 0.000 0.200 47 N C 1.060 176.700 175.510 0.216 0.000 1.011 47 N CA 1.621 54.754 53.050 0.138 0.000 0.891 47 N CB -0.581 37.998 38.487 0.153 0.000 1.060 47 N HN 0.501 nan 8.380 nan 0.000 0.478 48 Y N -0.076 120.288 120.300 0.106 0.000 2.738 48 Y HA -0.168 4.382 4.550 0.000 0.000 0.293 48 Y C 0.507 176.573 175.900 0.276 0.000 1.156 48 Y CA 0.489 58.679 58.100 0.150 0.000 1.410 48 Y CB -0.765 37.756 38.460 0.102 0.000 0.966 48 Y HN 0.034 nan 8.280 nan 0.000 0.568 49 F N -1.265 118.763 119.950 0.129 0.000 2.914 49 F HA -0.345 4.182 4.527 0.000 0.000 0.304 49 F C 0.212 176.081 175.800 0.115 0.000 0.712 49 F CA 0.414 58.470 58.000 0.093 0.000 1.211 49 F CB -1.372 37.650 39.000 0.036 0.000 1.515 49 F HN 0.062 nan 8.300 nan 0.000 0.350 50 N N 2.104 120.964 118.700 0.267 0.000 2.422 50 N HA 0.537 5.277 4.740 0.000 0.000 0.264 50 N C -0.418 175.176 175.510 0.140 0.000 1.063 50 N CA 0.021 53.198 53.050 0.213 0.000 0.959 50 N CB 1.216 39.825 38.487 0.204 0.000 1.087 50 N HN 0.213 nan 8.380 nan 0.000 0.483 51 L N -0.117 121.174 121.223 0.113 0.000 2.323 51 L HA 0.580 4.920 4.340 0.000 0.000 0.265 51 L C -0.089 176.749 176.870 -0.053 0.000 1.012 51 L CA -0.943 53.916 54.840 0.031 0.000 0.820 51 L CB 1.413 43.481 42.059 0.015 0.000 1.334 51 L HN 0.325 nan 8.230 nan 0.000 0.427 52 Q N 1.346 121.031 119.800 -0.191 0.000 2.322 52 Q HA 0.650 4.990 4.340 0.000 0.000 0.265 52 Q C -1.798 173.988 176.000 -0.357 0.000 0.985 52 Q CA -0.732 54.746 55.803 -0.541 0.000 0.849 52 Q CB 2.070 30.361 28.738 -0.744 0.000 1.274 52 Q HN 0.740 nan 8.270 nan 0.000 0.449 53 L N 3.399 124.413 121.223 -0.349 0.000 2.330 53 L HA 0.525 4.865 4.340 0.000 0.000 0.271 53 L C -0.699 176.064 176.870 -0.178 0.000 1.013 53 L CA -0.414 54.315 54.840 -0.185 0.000 0.816 53 L CB 1.906 43.899 42.059 -0.110 0.000 1.287 53 L HN 0.627 nan 8.230 nan 0.000 0.435 54 N N 2.114 120.755 118.700 -0.099 0.000 2.321 54 N HA 0.267 5.007 4.740 0.000 0.000 0.299 54 N C -0.878 174.620 175.510 -0.020 0.000 1.048 54 N CA -0.192 52.819 53.050 -0.065 0.000 0.836 54 N CB 1.564 40.018 38.487 -0.055 0.000 1.269 54 N HN 0.609 nan 8.380 nan 0.000 0.486 55 E N -0.081 120.116 120.200 -0.006 0.000 2.320 55 E HA -0.209 4.141 4.350 0.000 0.000 0.234 55 E C -0.712 175.916 176.600 0.046 0.000 1.183 55 E CA 0.237 56.650 56.400 0.021 0.000 0.713 55 E CB -0.980 28.734 29.700 0.024 0.000 1.226 55 E HN 0.627 nan 8.360 nan 0.000 0.382 56 A N 1.544 124.386 122.820 0.038 0.000 2.477 56 A HA 0.251 4.571 4.320 0.000 0.000 0.246 56 A C 0.278 177.938 177.584 0.126 0.000 1.078 56 A CA 0.394 52.477 52.037 0.077 0.000 0.770 56 A CB 0.537 19.550 19.000 0.021 0.000 1.011 56 A HN 0.334 nan 8.150 nan 0.000 0.494 57 E N 1.459 121.788 120.200 0.215 0.000 2.241 57 E HA 0.249 4.599 4.350 0.000 0.000 0.263 57 E C -0.845 175.907 176.600 0.254 0.000 0.882 57 E CA -0.398 56.114 56.400 0.187 0.000 0.769 57 E CB 1.123 30.951 29.700 0.214 0.000 1.185 57 E HN 0.783 nan 8.360 nan 0.000 0.415 58 E N 3.978 124.246 120.200 0.114 0.000 2.316 58 E HA 0.172 4.522 4.350 0.000 0.000 0.275 58 E C -1.321 175.139 176.600 -0.234 0.000 1.029 58 E CA -0.158 56.293 56.400 0.085 0.000 0.871 58 E CB 0.521 30.303 29.700 0.136 0.000 1.022 58 E HN 0.276 nan 8.360 nan 0.000 0.418 59 F N 3.543 123.398 119.950 -0.158 0.000 2.499 59 F HA 0.270 4.797 4.527 -0.000 0.000 0.333 59 F C -0.487 175.159 175.800 -0.257 0.000 1.138 59 F CA -0.766 57.141 58.000 -0.156 0.000 0.945 59 F CB 1.766 40.708 39.000 -0.097 0.000 1.181 59 F HN 0.148 nan 8.300 nan 0.000 0.435 60 V N 3.958 123.746 119.914 -0.211 0.000 2.311 60 V HA 0.556 4.676 4.120 0.000 0.000 0.275 60 V C 0.537 176.571 176.094 -0.100 0.000 1.022 60 V CA -0.293 61.838 62.300 -0.283 0.000 0.830 60 V CB 0.741 32.151 31.823 -0.688 0.000 1.012 60 V HN 1.018 nan 8.190 nan 0.000 0.452 61 A N 4.093 126.885 122.820 -0.047 0.000 2.899 61 A HA -0.032 4.288 4.320 0.000 0.000 0.257 61 A C 1.633 179.243 177.584 0.043 0.000 1.335 61 A CA 1.276 53.312 52.037 -0.001 0.000 0.924 61 A CB -1.626 17.378 19.000 0.007 0.000 1.105 61 A HN 2.514 nan 8.150 nan 0.000 0.765 62 G N -3.682 105.170 108.800 0.087 0.000 2.134 62 G HA2 0.149 4.109 3.960 0.000 0.000 0.209 62 G HA3 0.149 4.109 3.960 0.000 0.000 0.209 62 G C 0.096 175.166 174.900 0.284 0.000 0.993 62 G CA 0.360 45.559 45.100 0.165 0.000 0.669 62 G HN 1.809 nan 8.290 nan 0.000 0.519 63 V N 1.064 121.110 119.914 0.221 0.000 2.444 63 V HA 0.684 4.804 4.120 0.000 0.000 0.294 63 V C 0.882 176.971 176.094 -0.008 0.000 1.022 63 V CA -0.149 62.247 62.300 0.159 0.000 0.850 63 V CB 1.656 33.569 31.823 0.149 0.000 0.992 63 V HN 0.694 nan 8.190 nan 0.000 0.426 64 S N 3.791 119.360 115.700 -0.218 0.000 2.544 64 S HA 0.054 4.524 4.470 0.000 0.000 0.290 64 S C 0.552 175.082 174.600 -0.118 0.000 1.276 64 S CA 0.122 57.975 58.200 -0.578 0.000 1.075 64 S CB -0.197 62.726 63.200 -0.461 0.000 0.849 64 S HN 0.812 nan 8.310 nan 0.000 0.494 65 H N 3.713 122.585 119.070 -0.330 0.000 2.524 65 H HA 0.370 4.926 4.556 -0.000 0.000 0.297 65 H C 1.128 176.381 175.328 -0.125 0.000 1.115 65 H CA -0.129 55.822 56.048 -0.161 0.000 1.027 65 H CB -0.086 29.616 29.762 -0.100 0.000 1.591 65 H HN 1.035 nan 8.280 nan 0.000 0.543 66 G N 0.547 109.309 108.800 -0.063 0.000 2.655 66 G HA2 -0.212 3.748 3.960 0.000 0.000 0.680 66 G HA3 -0.212 3.748 3.960 0.000 0.000 0.680 66 G C -0.616 174.269 174.900 -0.025 0.000 1.302 66 G CA -0.806 44.270 45.100 -0.039 0.000 0.872 66 G HN 0.188 nan 8.290 nan 0.000 0.540 67 T N 0.975 115.531 114.554 0.003 0.000 2.792 67 T HA 0.640 4.990 4.350 0.000 0.000 0.280 67 T C 0.403 175.124 174.700 0.034 0.000 0.990 67 T CA -0.394 61.721 62.100 0.025 0.000 0.960 67 T CB 1.171 70.052 68.868 0.021 0.000 0.939 67 T HN 0.644 nan 8.240 nan 0.000 0.439 68 L N 1.846 123.096 121.223 0.045 0.000 2.344 68 L HA 0.656 4.996 4.340 0.000 0.000 0.272 68 L C 1.581 178.464 176.870 0.021 0.000 1.035 68 L CA -0.934 53.925 54.840 0.031 0.000 0.807 68 L CB 0.695 42.765 42.059 0.018 0.000 1.237 68 L HN 0.775 nan 8.230 nan 0.000 0.442 69 G N 0.661 109.473 108.800 0.020 0.000 2.611 69 G HA2 -0.011 3.949 3.960 0.000 0.000 0.147 69 G HA3 -0.011 3.949 3.960 0.000 0.000 0.147 69 G C 0.045 174.948 174.900 0.006 0.000 1.798 69 G CA -0.219 44.893 45.100 0.020 0.000 0.973 69 G HN 0.601 nan 8.290 nan 0.000 0.416 70 E N 0.799 121.009 120.200 0.016 0.000 2.200 70 E HA 0.366 4.716 4.350 0.000 0.000 0.283 70 E C -0.030 176.575 176.600 0.008 0.000 1.015 70 E CA -0.132 56.254 56.400 -0.023 0.000 0.819 70 E CB 1.639 31.352 29.700 0.022 0.000 1.081 70 E HN 0.468 nan 8.360 nan 0.000 0.397 71 I N -0.941 119.566 120.570 -0.106 0.000 2.846 71 I HA 0.592 4.762 4.170 0.000 0.000 0.307 71 I C -1.047 174.990 176.117 -0.133 0.000 1.053 71 I CA -1.046 60.242 61.300 -0.021 0.000 1.050 71 I CB 1.529 39.453 38.000 -0.125 0.000 1.239 71 I HN 0.134 nan 8.210 nan 0.000 0.439 72 F N 4.433 124.350 119.950 -0.055 0.000 2.477 72 F HA 0.601 5.128 4.527 -0.000 0.000 0.335 72 F C -0.101 175.681 175.800 -0.031 0.000 1.130 72 F CA -0.517 57.466 58.000 -0.028 0.000 0.948 72 F CB 1.765 40.757 39.000 -0.013 0.000 1.154 72 F HN 0.258 nan 8.300 nan 0.000 0.439 73 I N 3.783 124.421 120.570 0.114 0.000 2.437 73 I HA 0.428 4.598 4.170 0.000 0.000 0.298 73 I C 0.073 176.269 176.117 0.132 0.000 0.984 73 I CA -1.019 60.329 61.300 0.079 0.000 1.214 73 I CB 1.352 39.376 38.000 0.040 0.000 1.365 73 I HN 0.385 nan 8.210 nan 0.000 0.469 74 R N 3.440 124.017 120.500 0.128 0.000 2.265 74 R HA 0.376 4.716 4.340 0.000 0.000 0.319 74 R C 1.026 177.416 176.300 0.149 0.000 1.006 74 R CA 0.247 56.434 56.100 0.145 0.000 0.880 74 R CB 1.551 31.927 30.300 0.127 0.000 1.077 74 R HN 0.961 nan 8.270 nan 0.000 0.454 75 S N 3.723 119.535 115.700 0.186 0.000 2.393 75 S HA -0.337 4.133 4.470 0.000 0.000 0.235 75 S C 1.477 176.111 174.600 0.056 0.000 1.061 75 S CA 2.485 60.787 58.200 0.170 0.000 1.129 75 S CB -0.645 62.671 63.200 0.194 0.000 1.011 75 S HN 0.804 nan 8.310 nan 0.000 0.436 76 N N 1.351 120.086 118.700 0.059 0.000 2.144 76 N HA -0.176 4.564 4.740 0.000 0.000 0.195 76 N C 0.938 176.467 175.510 0.031 0.000 1.006 76 N CA 1.411 54.478 53.050 0.029 0.000 0.880 76 N CB -0.320 38.204 38.487 0.062 0.000 1.018 76 N HN 0.604 nan 8.380 nan 0.000 0.443 77 N N 0.505 119.243 118.700 0.063 0.000 2.461 77 N HA 0.018 4.758 4.740 0.000 0.000 0.188 77 N C -0.347 175.115 175.510 -0.080 0.000 1.134 77 N CA 0.251 53.327 53.050 0.043 0.000 0.878 77 N CB 0.480 39.035 38.487 0.113 0.000 0.972 77 N HN 0.016 nan 8.380 nan 0.000 0.456 78 V N 2.073 121.954 119.914 -0.055 0.000 2.465 78 V HA 0.088 4.208 4.120 0.000 0.000 0.279 78 V C 1.262 177.278 176.094 -0.129 0.000 1.045 78 V CA -0.394 61.861 62.300 -0.075 0.000 0.938 78 V CB 1.836 33.669 31.823 0.018 0.000 0.986 78 V HN 0.007 nan 8.190 nan 0.000 0.467 79 L N 5.763 126.890 121.223 -0.161 0.000 2.116 79 L HA 0.311 4.651 4.340 0.000 0.000 0.200 79 L C 0.256 177.124 176.870 -0.004 0.000 1.084 79 L CA 1.396 56.161 54.840 -0.126 0.000 0.766 79 L CB -0.018 41.925 42.059 -0.193 0.000 0.930 79 L HN 0.767 nan 8.230 nan 0.000 0.453 80 Y N -2.311 117.986 120.300 -0.005 0.000 2.705 80 Y HA 0.702 5.252 4.550 -0.000 0.000 0.332 80 Y C -1.230 174.736 175.900 0.110 0.000 1.221 80 Y CA -2.356 55.782 58.100 0.062 0.000 1.059 80 Y CB 0.487 38.971 38.460 0.040 0.000 1.298 80 Y HN -0.087 nan 8.280 nan 0.000 0.459 81 I N 2.620 123.497 120.570 0.512 0.000 2.498 81 I HA 0.632 4.802 4.170 0.000 0.000 0.290 81 I C -0.793 175.520 176.117 0.327 0.000 1.032 81 I CA -1.073 60.440 61.300 0.355 0.000 1.073 81 I CB 2.324 40.472 38.000 0.247 0.000 1.251 81 I HN 0.819 nan 8.210 nan 0.000 0.426 82 R N 3.130 123.789 120.500 0.266 0.000 2.919 82 R HA 0.649 4.989 4.340 0.000 0.000 0.260 82 R C -0.889 175.453 176.300 0.071 0.000 1.067 82 R CA -0.967 55.216 56.100 0.139 0.000 1.003 82 R CB 1.709 32.091 30.300 0.137 0.000 1.192 82 R HN 0.542 nan 8.270 nan 0.000 0.488 83 E N 1.958 122.172 120.200 0.023 0.000 2.146 83 E HA 0.202 4.552 4.350 0.000 0.000 0.282 83 E C -0.841 175.766 176.600 0.012 0.000 0.989 83 E CA -0.645 55.761 56.400 0.010 0.000 0.799 83 E CB 0.887 30.568 29.700 -0.032 0.000 1.088 83 E HN 0.452 nan 8.360 nan 0.000 0.397 84 L N 7.030 128.263 121.223 0.017 0.000 2.360 84 L HA 0.271 4.611 4.340 0.000 0.000 0.276 84 L C -1.670 175.203 176.870 0.004 0.000 1.121 84 L CA -1.562 53.276 54.840 -0.003 0.000 0.845 84 L CB 0.421 42.470 42.059 -0.017 0.000 1.143 84 L HN 0.548 nan 8.230 nan 0.000 0.452 85 P HA 0.194 nan 4.420 nan 0.000 0.213 85 P C -1.360 175.938 177.300 -0.005 0.000 1.861 85 P CA -0.329 62.769 63.100 -0.003 0.000 1.076 85 P CB 0.140 31.834 31.700 -0.010 0.000 1.867 86 N N 0.000 118.699 118.700 -0.001 0.000 1.763 86 N HA 0.000 4.740 4.740 0.000 0.000 0.220 86 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 86 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 86 N HN 0.000 nan 8.380 nan 0.000 0.667