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 1wnr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIKPLGDRVV VKRIXXXXXX XXXXVLPDTA KEKPQKGKVI AVGTGRVLEN DATA SEQUENCE GQRVPLEVKE GDIVVFAKYG GTEIEIDGEE YVILSERDLL AVLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.229 176.300 -0.118 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 I N 3.388 123.857 120.570 -0.169 0.000 2.306 2 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 2 I C -0.390 175.660 176.117 -0.112 0.000 1.036 2 I CA -0.291 60.911 61.300 -0.163 0.000 1.221 2 I CB 1.220 39.067 38.000 -0.255 0.000 1.385 2 I HN 0.266 nan 8.210 nan 0.000 0.472 3 K N 8.802 129.155 120.400 -0.078 0.000 2.264 3 K HA 0.419 4.739 4.320 -0.000 0.000 0.277 3 K C -2.427 174.143 176.600 -0.051 0.000 1.067 3 K CA -1.529 54.724 56.287 -0.057 0.000 0.900 3 K CB 0.902 33.376 32.500 -0.044 0.000 1.124 3 K HN 0.220 nan 8.250 nan 0.000 0.469 4 P HA 0.100 nan 4.420 nan 0.000 0.271 4 P C -0.805 176.476 177.300 -0.032 0.000 1.216 4 P CA -0.234 62.841 63.100 -0.041 0.000 0.776 4 P CB 0.664 32.339 31.700 -0.041 0.000 0.881 5 L N 1.887 123.094 121.223 -0.028 0.000 2.357 5 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 5 L C 1.593 178.451 176.870 -0.019 0.000 1.080 5 L CA 0.172 54.999 54.840 -0.022 0.000 0.803 5 L CB 0.564 42.611 42.059 -0.019 0.000 1.174 5 L HN 0.749 nan 8.230 nan 0.000 0.443 6 G N 2.302 111.093 108.800 -0.015 0.000 2.634 6 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.318 6 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.318 6 G C 0.229 175.121 174.900 -0.013 0.000 1.207 6 G CA 0.682 45.774 45.100 -0.013 0.000 0.987 6 G HN 0.773 nan 8.290 nan 0.000 0.547 7 D N 1.752 122.145 120.400 -0.012 0.000 3.179 7 D HA 0.474 5.114 4.640 -0.000 0.000 0.267 7 D C 0.971 177.261 176.300 -0.016 0.000 1.348 7 D CA -0.007 53.987 54.000 -0.011 0.000 0.897 7 D CB -0.188 40.608 40.800 -0.007 0.000 1.062 7 D HN 0.509 nan 8.370 nan 0.000 0.494 8 R N -0.870 119.617 120.500 -0.021 0.000 2.905 8 R HA 0.774 5.114 4.340 -0.000 0.000 0.260 8 R C -0.930 175.349 176.300 -0.034 0.000 1.086 8 R CA -1.260 54.822 56.100 -0.030 0.000 0.978 8 R CB 1.901 32.181 30.300 -0.034 0.000 1.215 8 R HN -0.004 nan 8.270 nan 0.000 0.480 9 V N -2.563 117.323 119.914 -0.046 0.000 3.188 9 V HA 0.700 4.820 4.120 -0.000 0.000 0.305 9 V C -1.125 174.935 176.094 -0.057 0.000 1.232 9 V CA -0.857 61.416 62.300 -0.045 0.000 1.043 9 V CB 2.230 34.029 31.823 -0.040 0.000 1.068 9 V HN 0.417 nan 8.190 nan 0.000 0.439 10 V N 2.390 122.279 119.914 -0.041 0.000 2.495 10 V HA 0.810 4.930 4.120 -0.000 0.000 0.298 10 V C -0.004 176.094 176.094 0.007 0.000 1.031 10 V CA -0.090 62.195 62.300 -0.026 0.000 0.871 10 V CB 1.436 33.239 31.823 -0.034 0.000 0.988 10 V HN 1.369 nan 8.190 nan 0.000 0.432 11 V N 1.929 121.849 119.914 0.010 0.000 2.914 11 V HA 0.828 4.948 4.120 -0.000 0.000 0.314 11 V C -0.707 175.446 176.094 0.098 0.000 1.084 11 V CA -1.179 61.145 62.300 0.039 0.000 0.963 11 V CB 2.077 33.889 31.823 -0.019 0.000 1.025 11 V HN 0.742 nan 8.190 nan 0.000 0.432 12 K N 2.995 123.455 120.400 0.100 0.000 2.234 12 K HA 0.466 4.786 4.320 -0.000 0.000 0.277 12 K C 0.081 176.716 176.600 0.058 0.000 1.038 12 K CA -0.414 55.900 56.287 0.044 0.000 0.888 12 K CB 1.048 33.569 32.500 0.034 0.000 1.091 12 K HN 0.936 nan 8.250 nan 0.000 0.467 13 R N 3.747 124.280 120.500 0.056 0.000 2.827 13 R HA 0.230 4.570 4.340 -0.000 0.000 0.269 13 R C -0.303 176.029 176.300 0.054 0.000 1.048 13 R CA 0.096 56.265 56.100 0.115 0.000 1.173 13 R CB 0.374 30.745 30.300 0.119 0.000 1.070 13 R HN 0.705 nan 8.270 nan 0.000 0.498 26 L N 1.142 122.362 121.223 -0.004 0.000 3.196 26 L HA 0.674 5.014 4.340 -0.000 0.000 0.224 26 L C -2.992 173.876 176.870 -0.004 0.000 0.998 26 L CA -0.211 54.626 54.840 -0.005 0.000 1.067 26 L CB 0.746 42.801 42.059 -0.007 0.000 1.467 26 L HN 0.821 nan 8.230 nan 0.000 0.412 27 P HA 0.356 nan 4.420 nan 0.000 0.271 27 P C -0.463 176.836 177.300 -0.002 0.000 1.216 27 P CA -0.227 62.872 63.100 -0.002 0.000 0.771 27 P CB 0.541 32.239 31.700 -0.003 0.000 0.864 28 D N 0.183 120.584 120.400 0.002 0.000 2.264 28 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 28 D C 1.480 177.784 176.300 0.007 0.000 0.966 28 D CA 1.375 55.377 54.000 0.005 0.000 0.864 28 D CB -0.503 40.303 40.800 0.009 0.000 0.933 28 D HN 0.458 nan 8.370 nan 0.000 0.499 29 T N -2.232 112.327 114.554 0.007 0.000 3.284 29 T HA 0.278 4.628 4.350 -0.000 0.000 0.252 29 T C 1.438 176.135 174.700 -0.005 0.000 1.144 29 T CA 0.298 62.404 62.100 0.009 0.000 1.021 29 T CB -0.047 68.828 68.868 0.011 0.000 0.984 29 T HN 0.036 nan 8.240 nan 0.000 0.545 30 A N 0.723 123.537 122.820 -0.010 0.000 2.276 30 A HA 0.320 4.640 4.320 -0.000 0.000 0.212 30 A C 2.046 179.610 177.584 -0.034 0.000 1.230 30 A CA 0.209 52.233 52.037 -0.021 0.000 0.844 30 A CB -0.366 18.623 19.000 -0.018 0.000 0.860 30 A HN 0.535 nan 8.150 nan 0.000 0.486 31 K N -0.418 119.961 120.400 -0.034 0.000 2.391 31 K HA 0.118 4.438 4.320 -0.000 0.000 0.197 31 K C 0.588 177.130 176.600 -0.097 0.000 1.087 31 K CA 0.014 56.267 56.287 -0.055 0.000 1.012 31 K CB 0.216 32.696 32.500 -0.033 0.000 0.925 31 K HN 0.367 nan 8.250 nan 0.000 0.547 32 E N 2.475 122.628 120.200 -0.077 0.000 2.428 32 E HA -0.072 4.278 4.350 -0.000 0.000 0.199 32 E C -0.509 175.998 176.600 -0.154 0.000 1.172 32 E CA 0.553 56.879 56.400 -0.122 0.000 0.941 32 E CB 0.038 29.723 29.700 -0.024 0.000 1.001 32 E HN 0.306 nan 8.360 nan 0.000 0.501 33 K N 0.096 120.404 120.400 -0.153 0.000 2.156 33 K HA 0.479 4.799 4.320 -0.000 0.000 0.250 33 K C -2.722 173.757 176.600 -0.202 0.000 0.955 33 K CA -2.180 54.020 56.287 -0.146 0.000 0.855 33 K CB 0.908 33.345 32.500 -0.105 0.000 1.101 33 K HN -0.350 nan 8.250 nan 0.000 0.434 34 P HA -0.212 nan 4.420 nan 0.000 0.277 34 P C -0.931 176.144 177.300 -0.375 0.000 1.221 34 P CA 0.688 63.630 63.100 -0.264 0.000 0.802 34 P CB 0.281 31.868 31.700 -0.188 0.000 0.806 35 Q N 1.067 120.486 119.800 -0.636 0.000 2.377 35 Q HA 0.436 4.776 4.340 -0.000 0.000 0.271 35 Q C -0.447 175.091 176.000 -0.771 0.000 1.077 35 Q CA -0.696 54.585 55.803 -0.869 0.000 0.820 35 Q CB 2.521 30.294 28.738 -1.607 0.000 1.347 35 Q HN 0.368 nan 8.270 nan 0.000 0.444 36 K N 0.340 120.516 120.400 -0.373 0.000 2.270 36 K HA 0.801 5.121 4.320 -0.000 0.000 0.255 36 K C -0.363 176.295 176.600 0.097 0.000 0.936 36 K CA -0.631 55.594 56.287 -0.103 0.000 0.809 36 K CB 2.046 34.508 32.500 -0.064 0.000 1.131 36 K HN 0.756 nan 8.250 nan 0.000 0.427 37 G N 1.309 110.250 108.800 0.235 0.000 2.695 37 G HA2 0.401 4.361 3.960 -0.000 0.000 0.290 37 G HA3 0.401 4.361 3.960 -0.000 0.000 0.290 37 G C -1.716 173.269 174.900 0.142 0.000 1.410 37 G CA -0.622 44.627 45.100 0.248 0.000 0.844 37 G HN 0.409 nan 8.290 nan 0.000 0.478 38 K N 0.628 121.089 120.400 0.100 0.000 2.274 38 K HA 0.565 4.885 4.320 -0.000 0.000 0.262 38 K C -0.487 176.151 176.600 0.063 0.000 0.961 38 K CA -0.569 55.760 56.287 0.070 0.000 0.833 38 K CB 1.797 34.329 32.500 0.055 0.000 1.102 38 K HN 0.227 nan 8.250 nan 0.000 0.436 39 V N 7.096 127.040 119.914 0.049 0.000 2.479 39 V HA 0.035 4.155 4.120 -0.000 0.000 0.281 39 V C 1.193 177.307 176.094 0.034 0.000 1.031 39 V CA 0.159 62.479 62.300 0.033 0.000 1.038 39 V CB 0.513 32.349 31.823 0.022 0.000 0.981 39 V HN 0.829 nan 8.190 nan 0.000 0.478 40 I N 1.910 122.501 120.570 0.036 0.000 4.227 40 I HA 0.737 4.907 4.170 -0.000 0.000 0.334 40 I C 0.553 176.674 176.117 0.006 0.000 1.341 40 I CA 0.063 61.383 61.300 0.034 0.000 1.123 40 I CB 0.645 38.686 38.000 0.069 0.000 1.097 40 I HN 0.543 nan 8.210 nan 0.000 0.399 41 A N 1.717 124.534 122.820 -0.005 0.000 2.532 41 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 41 A C -0.932 176.640 177.584 -0.021 0.000 1.058 41 A CA -0.311 51.713 52.037 -0.021 0.000 0.729 41 A CB 1.557 20.531 19.000 -0.044 0.000 1.285 41 A HN 0.418 nan 8.150 nan 0.000 0.396 42 V N 0.544 120.447 119.914 -0.019 0.000 2.735 42 V HA 0.984 5.104 4.120 -0.000 0.000 0.310 42 V C 0.535 176.618 176.094 -0.019 0.000 1.061 42 V CA 0.126 62.416 62.300 -0.018 0.000 0.913 42 V CB 1.241 33.058 31.823 -0.010 0.000 1.005 42 V HN 1.674 nan 8.190 nan 0.000 0.428 43 G N 2.248 111.036 108.800 -0.020 0.000 2.588 43 G HA2 0.399 4.359 3.960 -0.000 0.000 0.278 43 G HA3 0.399 4.359 3.960 -0.000 0.000 0.278 43 G C 0.903 175.795 174.900 -0.014 0.000 1.307 43 G CA 0.211 45.300 45.100 -0.019 0.000 1.016 43 G HN 1.442 nan 8.290 nan 0.000 0.503 44 T N -2.784 111.763 114.554 -0.013 0.000 3.113 44 T HA 0.417 4.767 4.350 -0.000 0.000 0.256 44 T C 1.353 176.048 174.700 -0.008 0.000 1.131 44 T CA 0.962 63.056 62.100 -0.010 0.000 1.074 44 T CB -0.507 68.356 68.868 -0.009 0.000 0.944 44 T HN 2.230 nan 8.240 nan 0.000 0.516 45 G N 1.778 110.573 108.800 -0.009 0.000 2.760 45 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 45 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 45 G C -0.443 174.453 174.900 -0.006 0.000 1.359 45 G CA -0.488 44.608 45.100 -0.007 0.000 0.861 45 G HN 0.758 nan 8.290 nan 0.000 0.541 46 R N -0.913 119.585 120.500 -0.004 0.000 2.641 46 R HA 0.539 4.879 4.340 -0.000 0.000 0.269 46 R C -0.216 176.082 176.300 -0.002 0.000 1.074 46 R CA -0.362 55.736 56.100 -0.003 0.000 1.133 46 R CB 0.686 30.985 30.300 -0.001 0.000 1.029 46 R HN 0.639 nan 8.270 nan 0.000 0.488 47 V N 5.582 125.494 119.914 -0.002 0.000 2.459 47 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 47 V C 0.146 176.240 176.094 -0.001 0.000 1.029 47 V CA -0.795 61.504 62.300 -0.002 0.000 0.874 47 V CB 1.577 33.399 31.823 -0.003 0.000 0.985 47 V HN 0.668 nan 8.190 nan 0.000 0.438 48 L N 2.618 123.840 121.223 -0.001 0.000 2.375 48 L HA 0.487 4.827 4.340 -0.000 0.000 0.268 48 L C 1.400 178.270 176.870 -0.000 0.000 1.058 48 L CA -0.689 54.151 54.840 -0.000 0.000 0.803 48 L CB 0.819 42.878 42.059 0.000 0.000 1.212 48 L HN 0.539 nan 8.230 nan 0.000 0.451 49 E N 1.421 121.621 120.200 0.000 0.000 2.393 49 E HA -0.175 4.175 4.350 -0.000 0.000 0.201 49 E C 0.870 177.469 176.600 -0.000 0.000 1.025 49 E CA 0.755 57.155 56.400 0.000 0.000 0.856 49 E CB -0.310 29.390 29.700 0.000 0.000 0.771 49 E HN 0.596 nan 8.360 nan 0.000 0.526 50 N N -0.849 117.851 118.700 -0.000 0.000 2.251 50 N HA 0.040 4.780 4.740 -0.000 0.000 0.217 50 N C 1.134 176.643 175.510 -0.001 0.000 1.124 50 N CA 0.675 53.725 53.050 -0.000 0.000 0.843 50 N CB 0.613 39.100 38.487 0.000 0.000 1.024 50 N HN 0.086 nan 8.380 nan 0.000 0.501 51 G N 0.143 108.942 108.800 -0.001 0.000 2.234 51 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 51 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 51 G C -0.152 174.747 174.900 -0.001 0.000 0.987 51 G CA 0.228 45.327 45.100 -0.001 0.000 0.625 51 G HN 0.519 nan 8.290 nan 0.000 0.532 52 Q N 0.136 119.936 119.800 -0.001 0.000 2.352 52 Q HA 0.438 4.778 4.340 -0.000 0.000 0.260 52 Q C 0.496 176.495 176.000 -0.001 0.000 0.976 52 Q CA -0.162 55.641 55.803 -0.001 0.000 0.881 52 Q CB 0.819 29.557 28.738 -0.000 0.000 1.235 52 Q HN 0.387 nan 8.270 nan 0.000 0.419 53 R N 2.237 122.736 120.500 -0.002 0.000 2.246 53 R HA 0.298 4.638 4.340 -0.000 0.000 0.332 53 R C -1.273 175.026 176.300 -0.002 0.000 0.974 53 R CA -0.423 55.676 56.100 -0.002 0.000 0.837 53 R CB 0.766 31.064 30.300 -0.003 0.000 1.145 53 R HN 0.395 nan 8.270 nan 0.000 0.467 54 V N 7.555 127.469 119.914 -0.001 0.000 2.405 54 V HA 0.216 4.336 4.120 -0.000 0.000 0.264 54 V C -1.958 174.135 176.094 -0.001 0.000 1.048 54 V CA -1.673 60.627 62.300 -0.000 0.000 0.966 54 V CB 0.848 32.671 31.823 0.000 0.000 1.015 54 V HN 0.760 nan 8.190 nan 0.000 0.477 55 P HA 0.197 nan 4.420 nan 0.000 0.272 55 P C 0.031 177.330 177.300 -0.001 0.000 1.223 55 P CA -0.375 62.724 63.100 -0.001 0.000 0.784 55 P CB 0.537 32.236 31.700 -0.001 0.000 0.923 56 L N 1.662 122.884 121.223 -0.002 0.000 2.499 56 L HA -0.028 4.312 4.340 -0.000 0.000 0.281 56 L C 1.772 178.643 176.870 0.002 0.000 1.234 56 L CA 0.532 55.371 54.840 -0.001 0.000 0.839 56 L CB -0.005 42.053 42.059 -0.003 0.000 1.104 56 L HN 0.550 nan 8.230 nan 0.000 0.500 57 E N 0.785 120.987 120.200 0.005 0.000 2.442 57 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 57 E C -0.054 176.551 176.600 0.009 0.000 1.030 57 E CA -0.053 56.352 56.400 0.007 0.000 0.869 57 E CB 0.574 30.279 29.700 0.009 0.000 0.857 57 E HN 0.484 nan 8.360 nan 0.000 0.505 58 V N -0.810 119.109 119.914 0.008 0.000 2.975 58 V HA 0.546 4.666 4.120 -0.000 0.000 0.318 58 V C -0.491 175.608 176.094 0.008 0.000 1.077 58 V CA -0.989 61.318 62.300 0.011 0.000 1.000 58 V CB 1.721 33.553 31.823 0.015 0.000 1.066 58 V HN 0.083 nan 8.190 nan 0.000 0.452 59 K N 0.202 120.608 120.400 0.010 0.000 2.409 59 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 59 K C -0.714 175.892 176.600 0.010 0.000 1.036 59 K CA -0.876 55.416 56.287 0.007 0.000 0.871 59 K CB 2.061 34.565 32.500 0.007 0.000 1.374 59 K HN 0.699 nan 8.250 nan 0.000 0.459 60 E N -0.218 119.987 120.200 0.008 0.000 2.442 60 E HA 0.113 4.463 4.350 -0.000 0.000 0.262 60 E C 0.542 177.151 176.600 0.016 0.000 1.004 60 E CA 1.393 57.800 56.400 0.012 0.000 0.928 60 E CB 0.495 30.201 29.700 0.009 0.000 0.937 60 E HN 0.892 nan 8.360 nan 0.000 0.446 61 G N 3.407 112.220 108.800 0.021 0.000 2.490 61 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.214 61 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.214 61 G C -0.035 174.880 174.900 0.025 0.000 1.151 61 G CA -0.060 45.053 45.100 0.022 0.000 0.684 61 G HN 0.609 nan 8.290 nan 0.000 0.518 62 D N 1.195 121.610 120.400 0.024 0.000 2.563 62 D HA 0.250 4.890 4.640 -0.000 0.000 0.229 62 D C 0.799 177.122 176.300 0.038 0.000 1.159 62 D CA 0.714 54.730 54.000 0.027 0.000 0.869 62 D CB 0.441 41.256 40.800 0.026 0.000 1.203 62 D HN 0.440 nan 8.370 nan 0.000 0.478 63 I N 2.266 122.859 120.570 0.038 0.000 2.354 63 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 63 I C 0.327 176.480 176.117 0.059 0.000 1.007 63 I CA -0.879 60.451 61.300 0.050 0.000 1.167 63 I CB 1.242 39.264 38.000 0.035 0.000 1.320 63 I HN 0.077 nan 8.210 nan 0.000 0.458 64 V N 5.251 125.222 119.914 0.095 0.000 2.975 64 V HA 0.663 4.783 4.120 -0.000 0.000 0.318 64 V C -0.289 175.894 176.094 0.150 0.000 1.077 64 V CA -0.551 61.819 62.300 0.116 0.000 1.000 64 V CB 2.124 34.028 31.823 0.136 0.000 1.066 64 V HN 0.361 nan 8.190 nan 0.000 0.452 65 V N 3.716 123.697 119.914 0.112 0.000 2.513 65 V HA 0.738 4.858 4.120 -0.000 0.000 0.299 65 V C -0.377 175.790 176.094 0.121 0.000 1.035 65 V CA -0.253 62.059 62.300 0.019 0.000 0.889 65 V CB 1.180 32.983 31.823 -0.033 0.000 0.988 65 V HN 1.030 nan 8.190 nan 0.000 0.440 66 F N 1.885 121.825 119.950 -0.016 0.000 2.626 66 F HA 0.909 5.436 4.527 -0.000 0.000 0.311 66 F C 0.131 175.916 175.800 -0.026 0.000 1.088 66 F CA -1.528 56.464 58.000 -0.013 0.000 0.949 66 F CB 1.155 40.153 39.000 -0.004 0.000 1.322 66 F HN 0.617 nan 8.300 nan 0.000 0.461 67 A N 2.852 125.780 122.820 0.179 0.000 2.580 67 A HA 0.135 4.455 4.320 -0.000 0.000 0.244 67 A C 0.491 178.107 177.584 0.055 0.000 1.045 67 A CA -0.186 51.896 52.037 0.075 0.000 0.761 67 A CB -0.189 18.878 19.000 0.111 0.000 0.962 67 A HN 0.868 nan 8.150 nan 0.000 0.512 68 K N 2.142 122.457 120.400 -0.141 0.000 2.469 68 K HA 0.107 4.427 4.320 -0.000 0.000 0.274 68 K C -0.341 176.178 176.600 -0.134 0.000 0.983 68 K CA 0.493 56.604 56.287 -0.294 0.000 0.974 68 K CB -0.077 32.078 32.500 -0.575 0.000 0.913 68 K HN 0.813 nan 8.250 nan 0.000 0.493 69 Y N -1.622 118.736 120.300 0.098 0.000 4.916 69 Y HA -0.295 4.255 4.550 -0.000 0.000 0.247 69 Y C 0.839 176.802 175.900 0.105 0.000 0.962 69 Y CA 0.028 58.180 58.100 0.087 0.000 1.933 69 Y CB -1.773 36.718 38.460 0.051 0.000 1.451 69 Y HN 0.771 nan 8.280 nan 0.000 0.539 70 G N 0.475 109.440 108.800 0.275 0.000 2.476 70 G HA2 0.547 4.507 3.960 -0.000 0.000 0.286 70 G HA3 0.547 4.507 3.960 -0.000 0.000 0.286 70 G C 0.547 175.524 174.900 0.128 0.000 1.177 70 G CA 0.447 45.669 45.100 0.203 0.000 0.870 70 G HN 1.030 nan 8.290 nan 0.000 0.528 71 G N -0.713 108.115 108.800 0.047 0.000 2.782 71 G HA2 0.132 4.092 3.960 -0.000 0.000 0.228 71 G HA3 0.132 4.092 3.960 -0.000 0.000 0.228 71 G C -0.207 174.698 174.900 0.008 0.000 1.372 71 G CA -0.051 45.036 45.100 -0.022 0.000 0.862 71 G HN 1.223 nan 8.290 nan 0.000 0.547 72 T N 1.660 116.207 114.554 -0.012 0.000 2.807 72 T HA 0.554 4.904 4.350 -0.000 0.000 0.279 72 T C -0.277 174.434 174.700 0.018 0.000 0.993 72 T CA -0.619 61.487 62.100 0.011 0.000 0.970 72 T CB 1.690 70.561 68.868 0.005 0.000 0.950 72 T HN 0.539 nan 8.240 nan 0.000 0.441 73 E N 2.082 122.305 120.200 0.039 0.000 2.289 73 E HA 0.431 4.781 4.350 -0.000 0.000 0.278 73 E C -0.698 175.935 176.600 0.054 0.000 1.032 73 E CA -0.478 55.953 56.400 0.051 0.000 0.854 73 E CB 1.874 31.608 29.700 0.056 0.000 1.046 73 E HN 0.394 nan 8.360 nan 0.000 0.409 74 I N 1.434 122.053 120.570 0.082 0.000 2.569 74 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 74 I C -0.976 175.227 176.117 0.145 0.000 1.088 74 I CA -0.479 60.876 61.300 0.091 0.000 1.047 74 I CB 1.978 40.024 38.000 0.077 0.000 1.237 74 I HN 0.411 nan 8.210 nan 0.000 0.421 75 E N 7.546 127.813 120.200 0.112 0.000 2.199 75 E HA 0.684 5.034 4.350 -0.000 0.000 0.269 75 E C -1.625 175.056 176.600 0.134 0.000 0.899 75 E CA -0.650 55.825 56.400 0.126 0.000 0.772 75 E CB 1.486 31.225 29.700 0.064 0.000 1.155 75 E HN 0.644 nan 8.360 nan 0.000 0.408 76 I N 3.775 124.463 120.570 0.197 0.000 2.548 76 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 76 I C -0.880 175.324 176.117 0.145 0.000 1.103 76 I CA -0.611 60.777 61.300 0.147 0.000 1.049 76 I CB 1.912 39.979 38.000 0.112 0.000 1.232 76 I HN 0.649 nan 8.210 nan 0.000 0.429 77 D N 4.970 125.419 120.400 0.082 0.000 2.800 77 D HA -0.183 4.457 4.640 -0.000 0.000 0.232 77 D C 1.122 177.456 176.300 0.057 0.000 1.137 77 D CA 1.706 55.744 54.000 0.063 0.000 0.718 77 D CB -0.849 39.991 40.800 0.067 0.000 1.084 77 D HN 1.199 nan 8.370 nan 0.000 0.432 78 G N -0.888 107.942 108.800 0.049 0.000 2.179 78 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 78 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 78 G C 0.050 174.952 174.900 0.004 0.000 0.977 78 G CA 0.590 45.705 45.100 0.025 0.000 0.641 78 G HN 0.400 nan 8.290 nan 0.000 0.533 79 E N 0.782 120.995 120.200 0.022 0.000 2.204 79 E HA 0.506 4.856 4.350 -0.000 0.000 0.276 79 E C -0.039 176.439 176.600 -0.204 0.000 0.974 79 E CA -0.411 55.925 56.400 -0.107 0.000 0.815 79 E CB 1.341 30.997 29.700 -0.073 0.000 1.119 79 E HN 0.582 nan 8.360 nan 0.000 0.393 80 E N 1.850 121.819 120.200 -0.385 0.000 2.166 80 E HA 0.388 4.738 4.350 -0.000 0.000 0.275 80 E C -0.955 175.325 176.600 -0.532 0.000 0.941 80 E CA -0.483 55.747 56.400 -0.283 0.000 0.784 80 E CB 1.167 30.795 29.700 -0.120 0.000 1.115 80 E HN 0.330 nan 8.360 nan 0.000 0.399 81 Y N 0.091 120.394 120.300 0.006 0.000 2.602 81 Y HA 0.538 5.088 4.550 -0.000 0.000 0.342 81 Y C -0.285 175.602 175.900 -0.022 0.000 1.029 81 Y CA -1.109 56.987 58.100 -0.007 0.000 1.080 81 Y CB 1.511 39.962 38.460 -0.015 0.000 1.284 81 Y HN 0.161 nan 8.280 nan 0.000 0.485 82 V N 3.169 123.146 119.914 0.105 0.000 2.483 82 V HA 0.402 4.522 4.120 -0.000 0.000 0.297 82 V C -0.547 175.501 176.094 -0.076 0.000 1.027 82 V CA -0.863 61.424 62.300 -0.021 0.000 0.855 82 V CB 1.601 33.344 31.823 -0.134 0.000 0.995 82 V HN 0.547 nan 8.190 nan 0.000 0.424 83 I N 6.137 126.669 120.570 -0.063 0.000 2.315 83 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 83 I C -0.603 175.445 176.117 -0.115 0.000 1.006 83 I CA -0.166 61.089 61.300 -0.075 0.000 1.265 83 I CB 1.053 39.029 38.000 -0.041 0.000 1.387 83 I HN 0.360 nan 8.210 nan 0.000 0.475 84 L N 5.043 126.180 121.223 -0.143 0.000 2.370 84 L HA 0.466 4.806 4.340 -0.000 0.000 0.266 84 L C -0.053 176.767 176.870 -0.083 0.000 1.002 84 L CA -0.510 54.240 54.840 -0.149 0.000 0.818 84 L CB 2.256 44.151 42.059 -0.273 0.000 1.325 84 L HN 0.495 nan 8.230 nan 0.000 0.418 85 S N 0.066 115.736 115.700 -0.050 0.000 2.601 85 S HA 0.066 4.536 4.470 -0.000 0.000 0.271 85 S C 0.969 175.557 174.600 -0.019 0.000 1.305 85 S CA -0.538 57.646 58.200 -0.027 0.000 1.022 85 S CB 1.557 64.750 63.200 -0.012 0.000 0.940 85 S HN 0.759 nan 8.310 nan 0.000 0.525 86 E N 2.054 122.247 120.200 -0.011 0.000 2.171 86 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 86 E C 1.978 178.584 176.600 0.009 0.000 0.997 86 E CA 1.349 57.748 56.400 -0.002 0.000 0.810 86 E CB -0.039 29.660 29.700 -0.001 0.000 0.738 86 E HN 0.657 nan 8.360 nan 0.000 0.467 87 R N -0.206 120.300 120.500 0.010 0.000 2.237 87 R HA -0.082 4.258 4.340 -0.000 0.000 0.219 87 R C 0.727 177.044 176.300 0.029 0.000 1.080 87 R CA 1.549 57.660 56.100 0.018 0.000 0.995 87 R CB -0.053 30.257 30.300 0.015 0.000 0.875 87 R HN 0.068 nan 8.270 nan 0.000 0.462 88 D N 0.656 121.075 120.400 0.031 0.000 2.350 88 D HA 0.162 4.802 4.640 -0.000 0.000 0.213 88 D C -0.115 176.241 176.300 0.094 0.000 1.031 88 D CA 0.254 54.290 54.000 0.059 0.000 0.861 88 D CB 0.289 41.118 40.800 0.048 0.000 0.926 88 D HN 0.144 nan 8.370 nan 0.000 0.520 89 L N 1.510 122.774 121.223 0.069 0.000 2.295 89 L HA 0.113 4.453 4.340 -0.000 0.000 0.288 89 L C 0.799 177.715 176.870 0.076 0.000 1.079 89 L CA -0.591 54.305 54.840 0.093 0.000 0.830 89 L CB 1.029 43.122 42.059 0.057 0.000 1.200 89 L HN -0.095 nan 8.230 nan 0.000 0.438 90 L N 3.450 124.725 121.223 0.087 0.000 1.988 90 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 90 L C 0.962 177.855 176.870 0.038 0.000 1.071 90 L CA 1.282 56.153 54.840 0.051 0.000 0.744 90 L CB -0.820 41.260 42.059 0.036 0.000 0.893 90 L HN 0.771 nan 8.230 nan 0.000 0.433 91 A N -2.220 120.625 122.820 0.041 0.000 2.601 91 A HA 0.627 4.947 4.320 -0.000 0.000 0.291 91 A C -1.449 176.156 177.584 0.036 0.000 1.075 91 A CA -0.555 51.500 52.037 0.030 0.000 0.671 91 A CB 0.958 19.968 19.000 0.016 0.000 1.277 91 A HN -0.209 nan 8.150 nan 0.000 0.417 92 V N 1.268 121.199 119.914 0.028 0.000 2.439 92 V HA 0.419 4.539 4.120 -0.000 0.000 0.282 92 V C -0.207 175.898 176.094 0.019 0.000 1.039 92 V CA -0.321 61.996 62.300 0.029 0.000 0.913 92 V CB 1.179 33.017 31.823 0.024 0.000 0.983 92 V HN 0.644 nan 8.190 nan 0.000 0.460 93 L N 6.428 127.662 121.223 0.019 0.000 2.257 93 L HA 0.571 4.911 4.340 -0.000 0.000 0.290 93 L C 0.185 177.062 176.870 0.010 0.000 1.044 93 L CA -0.070 54.776 54.840 0.010 0.000 0.810 93 L CB 0.960 43.022 42.059 0.005 0.000 1.193 93 L HN 0.862 nan 8.230 nan 0.000 0.425 94 Q N 0.000 119.804 119.800 0.007 0.000 2.315 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 94 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 94 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481