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 3hou_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.364 176.300 0.106 0.000 1.140 1 M CA 0.000 55.470 55.300 0.283 0.000 0.988 1 M CB 0.000 32.752 32.600 0.254 0.000 1.302 2 I N 0.899 121.521 120.570 0.086 0.000 8.585 2 I HA -0.205 3.965 4.170 0.000 0.000 0.126 2 I C -0.114 175.722 176.117 -0.468 0.000 1.772 2 I CA 0.735 61.971 61.300 -0.107 0.000 2.160 2 I CB -0.690 37.262 38.000 -0.079 0.000 3.704 2 I HN 0.182 nan 8.210 nan 0.000 0.205 3 V N 8.291 127.881 119.914 -0.540 0.000 2.694 3 V HA 0.037 4.157 4.120 0.000 0.000 0.306 3 V C -1.664 174.170 176.094 -0.434 0.000 1.054 3 V CA -0.728 61.152 62.300 -0.699 0.000 1.161 3 V CB 0.152 31.751 31.823 -0.374 0.000 0.916 3 V HN 0.593 nan 8.190 nan 0.000 0.490 4 P HA 0.181 nan 4.420 nan 0.000 0.271 4 P C -0.510 176.677 177.300 -0.189 0.000 1.216 4 P CA -0.142 62.794 63.100 -0.274 0.000 0.776 4 P CB 0.583 32.056 31.700 -0.378 0.000 0.881 5 V N 5.808 125.657 119.914 -0.109 0.000 2.488 5 V HA 0.233 4.353 4.120 0.000 0.000 0.277 5 V C 0.446 176.494 176.094 -0.077 0.000 1.046 5 V CA -0.164 62.094 62.300 -0.070 0.000 0.986 5 V CB -0.495 31.307 31.823 -0.034 0.000 0.989 5 V HN 0.665 nan 8.190 nan 0.000 0.475 6 R N 1.887 122.338 120.500 -0.082 0.000 1.113 6 R HA -0.159 4.181 4.340 0.000 0.000 0.421 6 R C -0.114 176.089 176.300 -0.162 0.000 1.359 6 R CA 0.320 56.369 56.100 -0.084 0.000 1.299 6 R CB -1.223 29.057 30.300 -0.034 0.000 3.643 6 R HN 0.975 nan 8.270 nan 0.000 0.496 7 C N 3.990 123.190 119.300 -0.167 0.000 2.593 7 C HA 0.315 4.775 4.460 0.000 0.000 0.409 7 C C 1.961 176.883 174.990 -0.114 0.000 1.304 7 C CA -0.526 58.338 59.018 -0.257 0.000 2.007 7 C CB -0.637 26.999 27.740 -0.173 0.000 2.614 7 C HN 0.662 nan 8.230 nan 0.000 0.585 8 F N 3.013 122.938 119.950 -0.041 0.000 2.043 8 F HA -0.195 4.332 4.527 0.000 0.000 0.297 8 F C 2.736 178.514 175.800 -0.037 0.000 1.118 8 F CA 1.792 59.770 58.000 -0.037 0.000 1.202 8 F CB -0.672 38.309 39.000 -0.032 0.000 0.965 8 F HN 0.718 nan 8.300 nan 0.000 0.482 9 S N 0.179 115.962 115.700 0.138 0.000 2.378 9 S HA -0.276 4.194 4.470 0.000 0.000 0.221 9 S C 2.003 176.606 174.600 0.005 0.000 1.037 9 S CA 1.776 60.004 58.200 0.045 0.000 1.069 9 S CB -0.878 62.315 63.200 -0.011 0.000 1.006 9 S HN 0.656 nan 8.310 nan 0.000 0.423 10 C N -0.076 119.209 119.300 -0.025 0.000 2.780 10 C HA 0.689 5.149 4.460 0.000 0.000 0.267 10 C C 1.929 176.908 174.990 -0.019 0.000 1.266 10 C CA -0.154 58.846 59.018 -0.030 0.000 1.709 10 C CB -0.542 27.167 27.740 -0.052 0.000 1.975 10 C HN 0.785 nan 8.230 nan 0.000 0.582 11 G N 1.095 109.886 108.800 -0.016 0.000 2.179 11 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 11 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 11 G C 0.108 174.993 174.900 -0.025 0.000 0.977 11 G CA 0.431 45.524 45.100 -0.011 0.000 0.641 11 G HN 0.856 nan 8.290 nan 0.000 0.533 12 K N 1.237 121.616 120.400 -0.036 0.000 2.484 12 K HA 0.383 4.703 4.320 0.000 0.000 0.280 12 K C 1.461 178.038 176.600 -0.038 0.000 1.013 12 K CA 0.050 56.318 56.287 -0.033 0.000 1.029 12 K CB 0.468 32.946 32.500 -0.036 0.000 0.902 12 K HN 0.644 nan 8.250 nan 0.000 0.481 13 V N 2.271 122.170 119.914 -0.025 0.000 2.814 13 V HA -0.023 4.097 4.120 0.000 0.000 0.307 13 V C 0.613 176.691 176.094 -0.026 0.000 1.089 13 V CA -0.088 62.198 62.300 -0.023 0.000 1.212 13 V CB 0.913 32.731 31.823 -0.009 0.000 0.912 13 V HN 0.674 nan 8.190 nan 0.000 0.497 14 V N 2.665 122.561 119.914 -0.031 0.000 3.777 14 V HA 0.233 4.353 4.120 0.000 0.000 0.285 14 V C 1.884 177.978 176.094 0.001 0.000 1.668 14 V CA 0.534 62.820 62.300 -0.023 0.000 1.178 14 V CB 0.137 31.919 31.823 -0.068 0.000 0.962 14 V HN 1.038 nan 8.190 nan 0.000 0.411 15 G N 1.637 110.433 108.800 -0.006 0.000 2.422 15 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 15 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 15 G C 1.008 175.949 174.900 0.069 0.000 1.140 15 G CA 1.554 46.659 45.100 0.009 0.000 0.775 15 G HN 0.717 nan 8.290 nan 0.000 0.545 16 D N 1.075 121.515 120.400 0.068 0.000 2.091 16 D HA -0.051 4.589 4.640 0.000 0.000 0.199 16 D C 2.024 178.402 176.300 0.130 0.000 0.980 16 D CA 0.833 54.886 54.000 0.088 0.000 0.831 16 D CB -0.472 40.362 40.800 0.057 0.000 0.987 16 D HN 0.204 nan 8.370 nan 0.000 0.460 17 K N -0.131 120.340 120.400 0.118 0.000 2.444 17 K HA -0.137 4.183 4.320 0.000 0.000 0.200 17 K C 1.560 178.296 176.600 0.226 0.000 1.045 17 K CA 0.909 57.277 56.287 0.135 0.000 0.934 17 K CB -0.365 32.192 32.500 0.095 0.000 0.756 17 K HN 0.424 nan 8.250 nan 0.000 0.477 18 W N 1.647 122.985 121.300 0.063 0.000 2.329 18 W HA -0.298 4.362 4.660 0.000 0.000 0.324 18 W C 1.399 178.009 176.519 0.151 0.000 1.222 18 W CA 1.688 59.101 57.345 0.112 0.000 1.270 18 W CB -0.121 29.406 29.460 0.111 0.000 1.167 18 W HN 0.163 nan 8.180 nan 0.000 0.467 19 E N 0.214 120.489 120.200 0.125 0.000 2.058 19 E HA -0.211 4.139 4.350 0.000 0.000 0.194 19 E C 2.283 178.831 176.600 -0.086 0.000 0.997 19 E CA 2.103 58.471 56.400 -0.053 0.000 0.801 19 E CB -0.458 29.285 29.700 0.071 0.000 0.746 19 E HN 0.120 nan 8.360 nan 0.000 0.450 20 S N 0.323 116.024 115.700 0.001 0.000 2.359 20 S HA -0.240 4.230 4.470 0.000 0.000 0.223 20 S C 1.761 176.342 174.600 -0.031 0.000 1.039 20 S CA 1.531 59.729 58.200 -0.004 0.000 1.042 20 S CB -0.509 62.714 63.200 0.038 0.000 0.915 20 S HN 0.390 nan 8.310 nan 0.000 0.439 21 Y N 1.921 122.126 120.300 -0.158 0.000 2.128 21 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 21 Y C 1.944 177.666 175.900 -0.297 0.000 1.154 21 Y CA 1.219 59.200 58.100 -0.198 0.000 1.149 21 Y CB -0.582 37.767 38.460 -0.185 0.000 0.976 21 Y HN 0.091 nan 8.280 nan 0.000 0.505 22 L N 0.969 121.909 121.223 -0.470 0.000 2.261 22 L HA -0.228 4.112 4.340 0.000 0.000 0.216 22 L C 1.816 178.463 176.870 -0.371 0.000 1.114 22 L CA 1.657 56.165 54.840 -0.554 0.000 0.777 22 L CB -1.043 40.665 42.059 -0.585 0.000 0.910 22 L HN 0.310 nan 8.230 nan 0.000 0.440 23 N N -0.997 117.540 118.700 -0.272 0.000 2.182 23 N HA -0.011 4.729 4.740 0.000 0.000 0.186 23 N C 1.586 176.981 175.510 -0.192 0.000 1.036 23 N CA 0.693 53.632 53.050 -0.184 0.000 0.850 23 N CB -0.182 38.234 38.487 -0.119 0.000 1.010 23 N HN 0.155 nan 8.380 nan 0.000 0.432 24 L N 0.677 121.784 121.223 -0.194 0.000 2.671 24 L HA -0.159 4.181 4.340 0.000 0.000 0.236 24 L C 1.260 177.993 176.870 -0.228 0.000 1.178 24 L CA 0.699 55.435 54.840 -0.173 0.000 0.829 24 L CB -0.628 41.348 42.059 -0.139 0.000 0.956 24 L HN 0.257 nan 8.230 nan 0.000 0.455 25 L N -1.776 119.264 121.223 -0.304 0.000 2.546 25 L HA -0.003 4.337 4.340 0.000 0.000 0.182 25 L C 2.502 179.255 176.870 -0.194 0.000 1.167 25 L CA 0.274 54.938 54.840 -0.293 0.000 0.845 25 L CB -0.656 41.146 42.059 -0.429 0.000 1.134 25 L HN 0.114 nan 8.230 nan 0.000 0.500 26 Q N 0.880 120.566 119.800 -0.190 0.000 1.948 26 Q HA -0.272 4.068 4.340 0.000 0.000 0.205 26 Q C 1.928 177.867 176.000 -0.102 0.000 0.992 26 Q CA 2.359 58.084 55.803 -0.130 0.000 0.849 26 Q CB 0.014 28.679 28.738 -0.122 0.000 0.918 26 Q HN 0.425 nan 8.270 nan 0.000 0.421 27 E N 0.069 120.209 120.200 -0.100 0.000 1.999 27 E HA -0.167 4.183 4.350 0.000 0.000 0.194 27 E C 0.937 177.494 176.600 -0.071 0.000 0.995 27 E CA 1.392 57.747 56.400 -0.075 0.000 0.825 27 E CB -0.047 29.613 29.700 -0.068 0.000 0.777 27 E HN 0.307 nan 8.360 nan 0.000 0.459 28 D N 1.401 121.755 120.400 -0.077 0.000 2.389 28 D HA -0.056 4.584 4.640 0.000 0.000 0.250 28 D C -0.621 175.638 176.300 -0.070 0.000 1.136 28 D CA 0.438 54.398 54.000 -0.066 0.000 0.945 28 D CB -0.425 40.337 40.800 -0.064 0.000 0.890 28 D HN 0.287 nan 8.370 nan 0.000 0.525 29 E N -0.083 120.070 120.200 -0.078 0.000 1.906 29 E HA -0.241 4.109 4.350 0.000 0.000 0.168 29 E C -0.223 176.335 176.600 -0.070 0.000 1.352 29 E CA -0.022 56.333 56.400 -0.076 0.000 0.615 29 E CB -0.875 28.791 29.700 -0.057 0.000 1.036 29 E HN 0.474 nan 8.360 nan 0.000 0.294 30 L N 0.797 121.967 121.223 -0.088 0.000 2.492 30 L HA 0.372 4.712 4.340 0.000 0.000 0.263 30 L C 0.627 177.450 176.870 -0.078 0.000 1.062 30 L CA -0.860 53.937 54.840 -0.072 0.000 0.817 30 L CB 0.639 42.656 42.059 -0.071 0.000 1.441 30 L HN 0.148 nan 8.230 nan 0.000 0.493 31 D N -1.437 118.932 120.400 -0.051 0.000 2.248 31 D HA 0.177 4.817 4.640 0.000 0.000 0.246 31 D C 0.270 176.561 176.300 -0.014 0.000 1.027 31 D CA -0.526 53.453 54.000 -0.034 0.000 0.853 31 D CB 1.737 42.529 40.800 -0.012 0.000 1.243 31 D HN 0.392 nan 8.370 nan 0.000 0.462 32 E N 1.885 122.090 120.200 0.009 0.000 2.095 32 E HA -0.197 4.153 4.350 0.000 0.000 0.212 32 E C 2.150 178.827 176.600 0.128 0.000 1.044 32 E CA 2.345 58.813 56.400 0.113 0.000 0.857 32 E CB -0.836 28.958 29.700 0.158 0.000 0.764 32 E HN 0.780 nan 8.360 nan 0.000 0.462 33 G N -0.481 108.366 108.800 0.079 0.000 2.597 33 G HA2 -0.366 3.594 3.960 0.000 0.000 0.222 33 G HA3 -0.366 3.594 3.960 0.000 0.000 0.222 33 G C 1.651 176.588 174.900 0.062 0.000 1.135 33 G CA 1.896 47.035 45.100 0.065 0.000 0.759 33 G HN 0.344 nan 8.290 nan 0.000 0.595 34 T N 1.121 115.702 114.554 0.046 0.000 2.901 34 T HA 0.284 4.634 4.350 0.000 0.000 0.252 34 T C 2.844 177.575 174.700 0.051 0.000 1.035 34 T CA 1.115 63.237 62.100 0.036 0.000 1.142 34 T CB -0.420 68.456 68.868 0.014 0.000 0.869 34 T HN 0.393 nan 8.240 nan 0.000 0.442 35 A N 1.843 124.694 122.820 0.051 0.000 1.927 35 A HA -0.120 4.200 4.320 0.000 0.000 0.220 35 A C 2.290 179.977 177.584 0.172 0.000 1.185 35 A CA 1.472 53.551 52.037 0.070 0.000 0.639 35 A CB -1.081 17.905 19.000 -0.024 0.000 0.820 35 A HN 0.468 nan 8.150 nan 0.000 0.451 36 L N -0.899 120.445 121.223 0.202 0.000 1.994 36 L HA -0.162 4.178 4.340 0.000 0.000 0.208 36 L C 2.881 179.801 176.870 0.083 0.000 1.071 36 L CA 1.676 56.602 54.840 0.144 0.000 0.745 36 L CB -0.700 41.420 42.059 0.103 0.000 0.892 36 L HN 0.354 nan 8.230 nan 0.000 0.431 37 S N -0.536 115.205 115.700 0.068 0.000 2.400 37 S HA -0.229 4.241 4.470 0.000 0.000 0.232 37 S C 2.006 176.631 174.600 0.042 0.000 1.025 37 S CA 1.380 59.609 58.200 0.048 0.000 0.993 37 S CB -0.287 62.937 63.200 0.040 0.000 0.808 37 S HN 0.299 nan 8.310 nan 0.000 0.478 38 R N 1.088 121.616 120.500 0.046 0.000 2.081 38 R HA 0.015 4.355 4.340 0.000 0.000 0.235 38 R C 1.545 177.868 176.300 0.039 0.000 1.131 38 R CA 1.204 57.325 56.100 0.036 0.000 0.960 38 R CB -0.361 29.957 30.300 0.031 0.000 0.856 38 R HN 0.339 nan 8.270 nan 0.000 0.436 39 L N -0.017 121.239 121.223 0.056 0.000 2.650 39 L HA 0.202 4.542 4.340 0.000 0.000 0.235 39 L C 1.173 178.064 176.870 0.035 0.000 1.149 39 L CA 0.597 55.469 54.840 0.052 0.000 0.887 39 L CB 0.090 42.195 42.059 0.076 0.000 1.021 39 L HN 0.611 nan 8.230 nan 0.000 0.441 40 G N 0.170 108.988 108.800 0.030 0.000 2.148 40 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 40 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 40 G C 0.266 175.176 174.900 0.017 0.000 0.981 40 G CA -0.226 44.887 45.100 0.021 0.000 0.670 40 G HN 0.280 nan 8.290 nan 0.000 0.528 41 L N 0.979 122.214 121.223 0.020 0.000 2.401 41 L HA 0.240 4.580 4.340 0.000 0.000 0.283 41 L C 1.752 178.635 176.870 0.022 0.000 1.151 41 L CA -0.073 54.774 54.840 0.010 0.000 0.942 41 L CB 0.626 42.687 42.059 0.003 0.000 1.283 41 L HN 0.289 nan 8.230 nan 0.000 0.442 42 K N 4.439 124.849 120.400 0.017 0.000 1.978 42 K HA -0.042 4.278 4.320 0.000 0.000 0.221 42 K C 0.923 177.555 176.600 0.053 0.000 1.036 42 K CA 0.537 56.841 56.287 0.029 0.000 0.996 42 K CB 0.157 32.667 32.500 0.017 0.000 0.755 42 K HN 0.529 nan 8.250 nan 0.000 0.445 43 R N 0.967 121.484 120.500 0.029 0.000 2.641 43 R HA -0.032 4.308 4.340 0.000 0.000 0.269 43 R C 1.482 177.818 176.300 0.060 0.000 1.074 43 R CA 0.106 56.235 56.100 0.048 0.000 1.133 43 R CB -0.381 29.842 30.300 -0.128 0.000 1.029 43 R HN 0.570 nan 8.270 nan 0.000 0.488 44 Y N -0.106 120.195 120.300 0.002 0.000 2.298 44 Y HA -0.278 4.272 4.550 0.000 0.000 0.287 44 Y C 2.407 178.303 175.900 -0.005 0.000 1.164 44 Y CA 0.881 58.981 58.100 0.001 0.000 1.229 44 Y CB -1.171 37.294 38.460 0.008 0.000 0.977 44 Y HN 0.701 nan 8.280 nan 0.000 0.538 45 C N 0.033 119.217 119.300 -0.192 0.000 2.413 45 C HA -0.164 4.296 4.460 0.000 0.000 0.277 45 C C 2.409 177.348 174.990 -0.085 0.000 1.265 45 C CA 0.389 59.322 59.018 -0.142 0.000 1.752 45 C CB -1.667 25.943 27.740 -0.217 0.000 1.998 45 C HN 0.745 nan 8.230 nan 0.000 0.489 46 C N 0.084 119.338 119.300 -0.076 0.000 2.507 46 C HA 0.145 4.605 4.460 0.000 0.000 0.280 46 C C 2.982 177.943 174.990 -0.049 0.000 1.345 46 C CA 0.388 59.363 59.018 -0.071 0.000 1.736 46 C CB -1.266 26.441 27.740 -0.056 0.000 2.060 46 C HN 0.615 nan 8.230 nan 0.000 0.498 47 R N 1.897 122.395 120.500 -0.002 0.000 2.082 47 R HA -0.177 4.163 4.340 0.000 0.000 0.234 47 R C 2.425 178.726 176.300 0.002 0.000 1.136 47 R CA 2.130 58.238 56.100 0.013 0.000 0.935 47 R CB -0.429 29.914 30.300 0.072 0.000 0.842 47 R HN 0.613 nan 8.270 nan 0.000 0.430 48 R N 0.385 120.907 120.500 0.038 0.000 2.170 48 R HA -0.154 4.186 4.340 0.000 0.000 0.242 48 R C 1.939 178.235 176.300 -0.007 0.000 1.145 48 R CA 1.765 57.888 56.100 0.039 0.000 0.984 48 R CB -0.519 29.828 30.300 0.078 0.000 0.869 48 R HN 0.126 nan 8.270 nan 0.000 0.455 49 M N 0.239 119.800 119.600 -0.066 0.000 2.077 49 M HA 0.012 4.492 4.480 0.000 0.000 0.261 49 M C 1.786 178.029 176.300 -0.096 0.000 1.070 49 M CA 1.563 56.775 55.300 -0.148 0.000 1.125 49 M CB -0.095 32.364 32.600 -0.235 0.000 1.339 49 M HN 0.213 nan 8.290 nan 0.000 0.409 50 I N -0.514 120.004 120.570 -0.087 0.000 2.235 50 I HA -0.168 4.002 4.170 0.000 0.000 0.241 50 I C 2.277 178.355 176.117 -0.064 0.000 1.085 50 I CA 0.913 62.169 61.300 -0.074 0.000 1.378 50 I CB -1.420 36.436 38.000 -0.241 0.000 1.076 50 I HN 0.319 nan 8.210 nan 0.000 0.415 51 L N 0.792 121.953 121.223 -0.104 0.000 2.129 51 L HA -0.218 4.122 4.340 0.000 0.000 0.212 51 L C 2.057 178.979 176.870 0.086 0.000 1.087 51 L CA 2.105 56.943 54.840 -0.003 0.000 0.757 51 L CB -0.902 41.175 42.059 0.029 0.000 0.896 51 L HN 0.184 nan 8.230 nan 0.000 0.434 52 T N -2.309 112.293 114.554 0.079 0.000 3.014 52 T HA 0.025 4.375 4.350 0.000 0.000 0.250 52 T C 0.661 175.442 174.700 0.136 0.000 1.060 52 T CA -0.081 62.078 62.100 0.099 0.000 1.040 52 T CB -0.508 68.406 68.868 0.078 0.000 0.971 52 T HN 0.515 nan 8.240 nan 0.000 0.497 53 H N 1.414 120.492 119.070 0.014 0.000 2.972 53 H HA 0.174 4.730 4.556 0.000 0.000 0.343 53 H C -0.954 174.373 175.328 -0.001 0.000 1.054 53 H CA 0.096 56.110 56.048 -0.057 0.000 1.412 53 H CB 0.455 30.072 29.762 -0.243 0.000 1.385 53 H HN -0.050 nan 8.280 nan 0.000 0.600 54 V N 5.742 125.631 119.914 -0.043 0.000 2.250 54 V HA -0.048 4.072 4.120 0.000 0.000 0.268 54 V C 0.130 176.004 176.094 -0.368 0.000 1.043 54 V CA -0.509 61.676 62.300 -0.191 0.000 0.814 54 V CB 0.702 32.531 31.823 0.011 0.000 1.072 54 V HN 0.841 nan 8.190 nan 0.000 0.451 55 D N 3.354 123.256 120.400 -0.830 0.000 2.836 55 D HA -0.009 4.631 4.640 0.000 0.000 0.221 55 D C 1.493 177.766 176.300 -0.045 0.000 1.062 55 D CA 0.456 54.198 54.000 -0.430 0.000 1.264 55 D CB -0.063 40.559 40.800 -0.298 0.000 1.161 55 D HN 0.551 nan 8.370 nan 0.000 0.451 56 L N 0.620 121.861 121.223 0.029 0.000 2.081 56 L HA -0.227 4.113 4.340 0.000 0.000 0.212 56 L C 2.415 179.299 176.870 0.022 0.000 1.080 56 L CA 0.744 55.556 54.840 -0.045 0.000 0.754 56 L CB -0.525 41.533 42.059 -0.002 0.000 0.893 56 L HN 0.462 nan 8.230 nan 0.000 0.433 57 I N -0.021 120.768 120.570 0.365 0.000 2.227 57 I HA -0.392 3.778 4.170 0.000 0.000 0.250 57 I C 2.533 178.829 176.117 0.297 0.000 1.087 57 I CA 1.560 63.167 61.300 0.512 0.000 1.352 57 I CB -0.043 38.114 38.000 0.261 0.000 1.043 57 I HN 0.353 nan 8.210 nan 0.000 0.425 58 E N 1.249 121.531 120.200 0.136 0.000 2.031 58 E HA -0.226 4.124 4.350 0.000 0.000 0.193 58 E C 2.082 178.700 176.600 0.029 0.000 0.994 58 E CA 1.383 57.833 56.400 0.084 0.000 0.800 58 E CB -0.379 29.358 29.700 0.061 0.000 0.752 58 E HN 0.602 nan 8.360 nan 0.000 0.447 59 K N 0.279 120.629 120.400 -0.083 0.000 2.209 59 K HA -0.080 4.240 4.320 0.000 0.000 0.204 59 K C 2.179 178.753 176.600 -0.042 0.000 1.048 59 K CA 0.654 56.854 56.287 -0.146 0.000 0.940 59 K CB -0.544 31.809 32.500 -0.245 0.000 0.729 59 K HN 0.116 nan 8.250 nan 0.000 0.451 60 F N 1.747 121.795 119.950 0.164 0.000 2.051 60 F HA -0.078 4.449 4.527 0.000 0.000 0.296 60 F C 2.449 178.408 175.800 0.266 0.000 1.122 60 F CA 0.781 58.937 58.000 0.260 0.000 1.201 60 F CB -1.100 37.981 39.000 0.136 0.000 0.978 60 F HN -0.162 nan 8.300 nan 0.000 0.472 61 L N -0.263 121.164 121.223 0.340 0.000 2.021 61 L HA -0.271 4.069 4.340 0.000 0.000 0.215 61 L C 2.185 179.148 176.870 0.155 0.000 1.074 61 L CA 1.433 56.398 54.840 0.209 0.000 0.760 61 L CB -0.581 41.563 42.059 0.143 0.000 0.889 61 L HN 0.042 nan 8.230 nan 0.000 0.433 62 R N -1.144 119.399 120.500 0.073 0.000 2.416 62 R HA -0.158 4.182 4.340 0.000 0.000 0.207 62 R C 1.153 177.362 176.300 -0.150 0.000 1.220 62 R CA 0.497 56.565 56.100 -0.053 0.000 1.194 62 R CB -0.096 30.124 30.300 -0.134 0.000 0.892 62 R HN 0.370 nan 8.270 nan 0.000 0.481 63 Y N -1.803 118.532 120.300 0.058 0.000 2.333 63 Y HA 0.167 4.717 4.550 0.000 0.000 0.287 63 Y C 1.577 177.501 175.900 0.040 0.000 1.149 63 Y CA 0.780 58.911 58.100 0.052 0.000 1.193 63 Y CB 0.359 38.863 38.460 0.074 0.000 1.175 63 Y HN 0.215 nan 8.280 nan 0.000 0.518 64 N N -2.023 116.803 118.700 0.210 0.000 2.650 64 N HA 0.006 4.746 4.740 0.000 0.000 0.393 64 N C -2.440 173.123 175.510 0.089 0.000 0.637 64 N CA 0.312 53.434 53.050 0.121 0.000 1.991 64 N CB -0.875 37.680 38.487 0.113 0.000 0.843 64 N HN 0.107 nan 8.380 nan 0.000 2.029 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.129 63.100 0.048 0.000 0.000 65 P CB 0.000 31.721 31.700 0.036 0.000 0.000