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 2gy9_1_R DATA FIRST_RESID 6 DATA SEQUENCE RRKFCRFTAE GVQEIDYKDI ATLKNYITES GKIVPSRITG TRAKYQRQLA DATA SEQUENCE RAIKRARYLS LLPYTDRHQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.000 6 R C 0.000 176.242 176.300 -0.096 0.000 0.000 6 R CA 0.000 56.003 56.100 -0.162 0.000 0.000 6 R CB 0.000 30.114 30.300 -0.310 0.000 0.000 7 R N 1.289 121.730 120.500 -0.097 0.000 2.092 7 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 7 R C -0.024 176.288 176.300 0.019 0.000 1.140 7 R CA 1.555 57.638 56.100 -0.028 0.000 0.910 7 R CB -0.206 30.078 30.300 -0.027 0.000 0.822 7 R HN 0.256 nan 8.270 nan 0.000 0.433 8 K N -0.362 120.038 120.400 0.001 0.000 2.581 8 K HA 0.272 4.592 4.320 -0.000 0.000 0.249 8 K C -1.394 175.274 176.600 0.114 0.000 0.966 8 K CA -0.436 55.934 56.287 0.139 0.000 0.811 8 K CB 1.723 34.313 32.500 0.151 0.000 1.223 8 K HN -0.135 nan 8.250 nan 0.000 0.438 9 F N 1.470 121.476 119.950 0.093 0.000 2.538 9 F HA -0.001 4.526 4.527 -0.000 0.000 0.371 9 F C 1.570 177.445 175.800 0.126 0.000 1.087 9 F CA -0.554 57.506 58.000 0.101 0.000 1.250 9 F CB 0.195 39.248 39.000 0.088 0.000 1.110 9 F HN 0.640 nan 8.300 nan 0.000 0.570 10 C N 2.561 122.004 119.300 0.239 0.000 2.403 10 C HA -0.189 4.271 4.460 -0.000 0.000 0.279 10 C C 2.775 177.863 174.990 0.162 0.000 1.269 10 C CA 0.687 59.786 59.018 0.134 0.000 1.774 10 C CB -0.767 27.043 27.740 0.117 0.000 1.993 10 C HN 0.755 nan 8.230 nan 0.000 0.496 11 R N 0.055 120.729 120.500 0.290 0.000 2.062 11 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 11 R C 2.021 178.434 176.300 0.188 0.000 1.136 11 R CA 1.214 57.456 56.100 0.237 0.000 0.948 11 R CB -1.369 29.051 30.300 0.200 0.000 0.845 11 R HN 0.580 nan 8.270 nan 0.000 0.430 12 F N 2.147 122.145 119.950 0.080 0.000 2.091 12 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 12 F C 1.033 176.852 175.800 0.033 0.000 1.103 12 F CA 1.448 59.469 58.000 0.036 0.000 1.228 12 F CB -0.572 38.451 39.000 0.039 0.000 0.984 12 F HN -0.100 nan 8.300 nan 0.000 0.477 13 T N 2.513 117.068 114.554 0.001 0.000 4.320 13 T HA 0.536 4.886 4.350 -0.000 0.000 0.221 13 T C -0.224 174.403 174.700 -0.120 0.000 0.896 13 T CA 0.564 62.589 62.100 -0.126 0.000 0.928 13 T CB -1.434 67.433 68.868 -0.001 0.000 1.369 13 T HN 0.489 nan 8.240 nan 0.000 0.836 14 A N 0.774 123.505 122.820 -0.148 0.000 2.581 14 A HA 0.592 4.912 4.320 -0.000 0.000 0.294 14 A C -0.832 176.704 177.584 -0.081 0.000 1.035 14 A CA -1.024 50.956 52.037 -0.095 0.000 0.684 14 A CB 1.070 20.036 19.000 -0.057 0.000 1.282 14 A HN 0.376 nan 8.150 nan 0.000 0.417 15 E N 0.469 120.636 120.200 -0.055 0.000 2.292 15 E HA 0.549 4.899 4.350 -0.000 0.000 0.258 15 E C 0.728 177.332 176.600 0.006 0.000 1.115 15 E CA -0.276 56.102 56.400 -0.036 0.000 0.929 15 E CB 1.115 30.793 29.700 -0.037 0.000 1.161 15 E HN 1.127 nan 8.360 nan 0.000 0.453 16 G N 0.427 109.236 108.800 0.014 0.000 2.254 16 G HA2 0.320 4.280 3.960 -0.000 0.000 0.253 16 G HA3 0.320 4.280 3.960 -0.000 0.000 0.253 16 G C -0.769 174.158 174.900 0.044 0.000 1.246 16 G CA -0.122 45.002 45.100 0.040 0.000 0.946 16 G HN 0.226 nan 8.290 nan 0.000 0.474 17 V N 2.936 122.894 119.914 0.073 0.000 2.971 17 V HA 0.289 4.409 4.120 -0.000 0.000 0.309 17 V C -0.273 175.867 176.094 0.077 0.000 1.130 17 V CA -0.974 61.365 62.300 0.065 0.000 0.964 17 V CB 2.266 34.134 31.823 0.076 0.000 1.029 17 V HN 0.794 nan 8.190 nan 0.000 0.427 18 Q N 1.538 121.360 119.800 0.037 0.000 2.307 18 Q HA 0.238 4.578 4.340 -0.000 0.000 0.259 18 Q C 0.091 176.098 176.000 0.012 0.000 0.998 18 Q CA -0.357 55.453 55.803 0.012 0.000 0.923 18 Q CB 1.432 30.155 28.738 -0.026 0.000 1.196 18 Q HN 0.634 nan 8.270 nan 0.000 0.416 19 E N 1.670 121.875 120.200 0.010 0.000 2.401 19 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 19 E C 1.225 177.814 176.600 -0.018 0.000 1.023 19 E CA 0.548 56.950 56.400 0.003 0.000 0.859 19 E CB -0.008 29.672 29.700 -0.033 0.000 0.780 19 E HN 0.630 nan 8.360 nan 0.000 0.523 20 I N 0.402 120.947 120.570 -0.041 0.000 2.546 20 I HA -0.123 4.047 4.170 -0.000 0.000 0.255 20 I C 0.583 176.649 176.117 -0.084 0.000 1.163 20 I CA 0.400 61.677 61.300 -0.039 0.000 1.457 20 I CB 0.269 38.236 38.000 -0.055 0.000 1.092 20 I HN -0.056 nan 8.210 nan 0.000 0.434 21 D N 0.939 121.266 120.400 -0.122 0.000 2.451 21 D HA -0.156 4.484 4.640 -0.000 0.000 0.254 21 D C 0.119 176.340 176.300 -0.132 0.000 1.204 21 D CA 0.237 54.101 54.000 -0.227 0.000 0.896 21 D CB 0.636 41.360 40.800 -0.127 0.000 1.136 21 D HN 0.424 nan 8.370 nan 0.000 0.499 22 Y N 2.718 123.030 120.300 0.020 0.000 2.458 22 Y HA 0.352 4.902 4.550 -0.000 0.000 0.256 22 Y C 1.248 177.162 175.900 0.025 0.000 1.159 22 Y CA -0.481 57.633 58.100 0.023 0.000 1.261 22 Y CB 0.230 38.705 38.460 0.024 0.000 1.119 22 Y HN 0.092 nan 8.280 nan 0.000 0.524 23 K N 0.272 120.730 120.400 0.097 0.000 2.365 23 K HA 0.040 4.360 4.320 -0.000 0.000 0.195 23 K C -0.273 176.357 176.600 0.050 0.000 1.079 23 K CA 0.445 56.803 56.287 0.118 0.000 0.979 23 K CB 0.107 32.653 32.500 0.076 0.000 0.929 23 K HN 0.262 nan 8.250 nan 0.000 0.523 24 D N 2.533 122.941 120.400 0.012 0.000 2.541 24 D HA -0.019 4.621 4.640 -0.000 0.000 0.231 24 D C 1.133 177.453 176.300 0.033 0.000 1.163 24 D CA -0.012 53.996 54.000 0.013 0.000 1.077 24 D CB -0.437 40.363 40.800 0.000 0.000 1.110 24 D HN 0.098 nan 8.370 nan 0.000 0.499 25 I N 2.076 122.666 120.570 0.034 0.000 2.361 25 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 25 I C 1.868 177.995 176.117 0.017 0.000 1.133 25 I CA 1.076 62.395 61.300 0.032 0.000 1.413 25 I CB 0.122 38.138 38.000 0.027 0.000 1.073 25 I HN 0.380 nan 8.210 nan 0.000 0.424 26 A N -0.310 122.513 122.820 0.006 0.000 1.917 26 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 26 A C 2.416 179.984 177.584 -0.026 0.000 1.182 26 A CA 2.665 54.695 52.037 -0.011 0.000 0.633 26 A CB -1.218 17.775 19.000 -0.012 0.000 0.819 26 A HN 0.511 nan 8.150 nan 0.000 0.448 27 T N -1.210 113.336 114.554 -0.013 0.000 2.976 27 T HA 0.121 4.471 4.350 -0.000 0.000 0.257 27 T C 1.784 176.466 174.700 -0.031 0.000 1.051 27 T CA 0.862 62.940 62.100 -0.037 0.000 1.141 27 T CB -0.364 68.514 68.868 0.018 0.000 0.881 27 T HN 0.341 nan 8.240 nan 0.000 0.461 28 L N 0.917 122.184 121.223 0.073 0.000 2.046 28 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 28 L C 2.736 179.665 176.870 0.099 0.000 1.077 28 L CA 1.583 56.526 54.840 0.171 0.000 0.747 28 L CB -0.539 41.598 42.059 0.130 0.000 0.896 28 L HN 0.252 nan 8.230 nan 0.000 0.432 29 K N 0.398 120.811 120.400 0.021 0.000 2.211 29 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 29 K C 1.800 178.375 176.600 -0.042 0.000 1.047 29 K CA 1.328 57.615 56.287 -0.001 0.000 0.935 29 K CB -0.013 32.480 32.500 -0.012 0.000 0.728 29 K HN 0.368 nan 8.250 nan 0.000 0.452 30 N N 0.048 118.664 118.700 -0.141 0.000 2.223 30 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 30 N C 0.830 176.200 175.510 -0.234 0.000 1.016 30 N CA 1.159 54.062 53.050 -0.244 0.000 0.863 30 N CB -0.175 38.064 38.487 -0.413 0.000 0.983 30 N HN 0.319 nan 8.380 nan 0.000 0.429 31 Y N 0.509 120.819 120.300 0.018 0.000 2.462 31 Y HA 0.217 4.767 4.550 -0.000 0.000 0.293 31 Y C 0.456 176.361 175.900 0.009 0.000 1.195 31 Y CA -0.164 57.947 58.100 0.019 0.000 1.276 31 Y CB 0.130 38.605 38.460 0.026 0.000 1.082 31 Y HN -0.100 nan 8.280 nan 0.000 0.514 32 I N 0.289 120.919 120.570 0.099 0.000 2.354 32 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 32 I C 0.731 176.869 176.117 0.036 0.000 0.989 32 I CA -0.547 60.789 61.300 0.060 0.000 1.188 32 I CB 1.118 39.138 38.000 0.034 0.000 1.342 32 I HN 0.003 nan 8.210 nan 0.000 0.457 33 T N 4.770 119.346 114.554 0.037 0.000 2.715 33 T HA 0.062 4.412 4.350 -0.000 0.000 0.320 33 T C 1.304 176.017 174.700 0.022 0.000 1.046 33 T CA -0.354 61.765 62.100 0.032 0.000 0.983 33 T CB 0.534 69.427 68.868 0.041 0.000 1.183 33 T HN 0.461 nan 8.240 nan 0.000 0.522 34 E N 0.321 120.541 120.200 0.033 0.000 2.273 34 E HA -0.019 4.331 4.350 -0.000 0.000 0.198 34 E C 0.580 177.163 176.600 -0.029 0.000 1.002 34 E CA 0.830 57.245 56.400 0.026 0.000 0.828 34 E CB -0.034 29.720 29.700 0.089 0.000 0.747 34 E HN 0.310 nan 8.360 nan 0.000 0.491 35 S N -1.850 113.827 115.700 -0.039 0.000 2.726 35 S HA 0.517 4.987 4.470 -0.000 0.000 0.308 35 S C 1.190 175.778 174.600 -0.020 0.000 1.115 35 S CA -0.428 57.727 58.200 -0.076 0.000 0.965 35 S CB 1.626 64.748 63.200 -0.130 0.000 1.145 35 S HN 0.218 nan 8.310 nan 0.000 0.532 36 G N 0.379 109.174 108.800 -0.008 0.000 2.653 36 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.212 36 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.212 36 G C 0.223 175.130 174.900 0.011 0.000 1.138 36 G CA 0.515 45.622 45.100 0.012 0.000 0.782 36 G HN 0.479 nan 8.290 nan 0.000 0.535 37 K N -0.070 120.340 120.400 0.017 0.000 2.414 37 K HA 0.202 4.522 4.320 -0.000 0.000 0.272 37 K C -0.470 176.147 176.600 0.028 0.000 0.993 37 K CA -0.448 55.854 56.287 0.025 0.000 0.964 37 K CB 1.076 33.595 32.500 0.031 0.000 0.925 37 K HN -0.034 nan 8.250 nan 0.000 0.487 38 I N 2.566 123.152 120.570 0.028 0.000 2.416 38 I HA -0.049 4.121 4.170 -0.000 0.000 0.288 38 I C 0.137 176.282 176.117 0.046 0.000 1.051 38 I CA -0.291 61.031 61.300 0.037 0.000 1.375 38 I CB 0.860 38.871 38.000 0.019 0.000 1.407 38 I HN 0.291 nan 8.210 nan 0.000 0.516 39 V N 6.092 126.050 119.914 0.072 0.000 2.599 39 V HA 0.258 4.378 4.120 -0.000 0.000 0.300 39 V C -2.220 173.906 176.094 0.053 0.000 1.034 39 V CA -1.309 61.032 62.300 0.069 0.000 1.115 39 V CB -0.453 31.432 31.823 0.103 0.000 0.934 39 V HN 0.571 nan 8.190 nan 0.000 0.485 40 P HA 0.157 nan 4.420 nan 0.000 0.273 40 P C 1.039 178.358 177.300 0.032 0.000 1.258 40 P CA 0.099 63.214 63.100 0.025 0.000 0.802 40 P CB 0.358 32.066 31.700 0.013 0.000 1.040 41 S N -0.425 115.294 115.700 0.033 0.000 2.402 41 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 41 S C 1.687 176.324 174.600 0.061 0.000 1.021 41 S CA 1.080 59.312 58.200 0.053 0.000 0.974 41 S CB -0.517 62.714 63.200 0.051 0.000 0.800 41 S HN 0.383 nan 8.310 nan 0.000 0.484 42 R N 0.659 121.167 120.500 0.014 0.000 2.091 42 R HA 0.011 4.351 4.340 -0.000 0.000 0.238 42 R C 2.330 178.505 176.300 -0.208 0.000 1.136 42 R CA 1.527 57.594 56.100 -0.054 0.000 0.959 42 R CB -0.334 29.927 30.300 -0.066 0.000 0.856 42 R HN 0.439 nan 8.270 nan 0.000 0.437 43 I N -0.523 119.973 120.570 -0.123 0.000 2.628 43 I HA -0.142 4.028 4.170 -0.000 0.000 0.255 43 I C 2.234 178.352 176.117 0.002 0.000 1.119 43 I CA 1.102 62.314 61.300 -0.146 0.000 1.448 43 I CB -0.033 37.929 38.000 -0.064 0.000 1.133 43 I HN 0.047 nan 8.210 nan 0.000 0.438 44 T N -0.001 114.620 114.554 0.112 0.000 2.759 44 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 44 T C 1.547 176.429 174.700 0.303 0.000 1.042 44 T CA 1.995 64.248 62.100 0.255 0.000 1.140 44 T CB -0.597 68.377 68.868 0.178 0.000 0.864 44 T HN 0.788 nan 8.240 nan 0.000 0.455 45 G N 0.469 109.453 108.800 0.307 0.000 2.234 45 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.260 45 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.260 45 G C 0.600 175.612 174.900 0.186 0.000 0.987 45 G CA 1.201 46.575 45.100 0.457 0.000 0.625 45 G HN 1.085 nan 8.290 nan 0.000 0.532 46 T N -0.936 113.687 114.554 0.115 0.000 2.667 46 T HA 0.591 4.941 4.350 -0.000 0.000 0.305 46 T C 0.789 175.494 174.700 0.007 0.000 1.022 46 T CA 0.618 62.719 62.100 0.003 0.000 0.995 46 T CB 1.108 69.985 68.868 0.015 0.000 1.026 46 T HN 1.173 nan 8.240 nan 0.000 0.527 47 R N -0.613 119.886 120.500 -0.002 0.000 3.055 47 R HA 0.789 5.129 4.340 -0.000 0.000 0.231 47 R C 1.594 177.947 176.300 0.089 0.000 1.443 47 R CA -0.565 55.558 56.100 0.039 0.000 1.063 47 R CB 0.287 30.598 30.300 0.020 0.000 1.514 47 R HN 0.563 nan 8.270 nan 0.000 0.510 48 A N 0.569 123.434 122.820 0.075 0.000 1.908 48 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 48 A C 1.714 179.346 177.584 0.079 0.000 1.181 48 A CA 1.268 53.343 52.037 0.064 0.000 0.627 48 A CB -0.530 18.497 19.000 0.046 0.000 0.818 48 A HN 0.626 nan 8.150 nan 0.000 0.445 49 K N -1.145 119.329 120.400 0.124 0.000 2.103 49 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 49 K C 1.768 178.411 176.600 0.072 0.000 1.052 49 K CA 1.347 57.691 56.287 0.096 0.000 0.945 49 K CB -0.612 31.959 32.500 0.117 0.000 0.722 49 K HN 0.645 nan 8.250 nan 0.000 0.443 50 Y N 1.352 121.637 120.300 -0.024 0.000 2.206 50 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 50 Y C 2.771 178.627 175.900 -0.074 0.000 1.123 50 Y CA 0.973 59.047 58.100 -0.043 0.000 1.142 50 Y CB -0.597 37.841 38.460 -0.037 0.000 1.006 50 Y HN 0.065 nan 8.280 nan 0.000 0.518 51 Q N 1.386 121.248 119.800 0.104 0.000 2.112 51 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 51 Q C 2.259 178.250 176.000 -0.016 0.000 0.987 51 Q CA 2.316 58.122 55.803 0.005 0.000 0.858 51 Q CB -0.273 28.474 28.738 0.016 0.000 0.905 51 Q HN 0.570 nan 8.270 nan 0.000 0.420 52 R N -0.533 119.968 120.500 0.001 0.000 2.081 52 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 52 R C 2.124 178.407 176.300 -0.028 0.000 1.131 52 R CA 1.733 57.826 56.100 -0.012 0.000 0.960 52 R CB -0.577 29.719 30.300 -0.006 0.000 0.856 52 R HN 0.358 nan 8.270 nan 0.000 0.436 53 Q N 0.669 120.443 119.800 -0.043 0.000 2.083 53 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 53 Q C 2.232 178.202 176.000 -0.050 0.000 0.969 53 Q CA 1.125 56.895 55.803 -0.055 0.000 0.838 53 Q CB -0.152 28.526 28.738 -0.100 0.000 0.900 53 Q HN 0.241 nan 8.270 nan 0.000 0.436 54 L N 1.159 122.338 121.223 -0.073 0.000 2.012 54 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 54 L C 2.207 179.035 176.870 -0.070 0.000 1.073 54 L CA 2.186 56.960 54.840 -0.109 0.000 0.748 54 L CB -0.939 40.972 42.059 -0.247 0.000 0.891 54 L HN 0.148 nan 8.230 nan 0.000 0.431 55 A N -0.184 122.601 122.820 -0.058 0.000 1.859 55 A HA -0.332 3.988 4.320 -0.000 0.000 0.217 55 A C 2.568 180.139 177.584 -0.023 0.000 1.198 55 A CA 2.340 54.356 52.037 -0.035 0.000 0.629 55 A CB -0.863 18.122 19.000 -0.025 0.000 0.830 55 A HN 0.556 nan 8.150 nan 0.000 0.446 56 R N -0.445 120.045 120.500 -0.017 0.000 2.091 56 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 56 R C 2.280 178.587 176.300 0.011 0.000 1.136 56 R CA 1.641 57.736 56.100 -0.007 0.000 0.959 56 R CB -0.474 29.823 30.300 -0.006 0.000 0.856 56 R HN 0.457 nan 8.270 nan 0.000 0.437 57 A N 1.308 124.143 122.820 0.025 0.000 1.908 57 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 57 A C 2.085 179.706 177.584 0.063 0.000 1.181 57 A CA 1.350 53.432 52.037 0.074 0.000 0.627 57 A CB -0.411 18.626 19.000 0.062 0.000 0.818 57 A HN 0.312 nan 8.150 nan 0.000 0.445 58 I N -0.103 120.478 120.570 0.018 0.000 2.315 58 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 58 I C 2.169 178.252 176.117 -0.057 0.000 1.117 58 I CA 1.275 62.571 61.300 -0.007 0.000 1.404 58 I CB -1.145 36.843 38.000 -0.020 0.000 1.071 58 I HN 0.256 nan 8.210 nan 0.000 0.419 59 K N 1.167 121.538 120.400 -0.048 0.000 1.991 59 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 59 K C 2.147 178.733 176.600 -0.023 0.000 1.049 59 K CA 1.415 57.667 56.287 -0.059 0.000 0.932 59 K CB -0.673 31.813 32.500 -0.024 0.000 0.717 59 K HN 0.354 nan 8.250 nan 0.000 0.441 60 R N 0.518 121.019 120.500 0.002 0.000 2.083 60 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 60 R C 2.444 178.777 176.300 0.056 0.000 1.137 60 R CA 1.344 57.454 56.100 0.016 0.000 0.951 60 R CB -0.572 29.677 30.300 -0.086 0.000 0.851 60 R HN 0.262 nan 8.270 nan 0.000 0.434 61 A N 1.412 124.263 122.820 0.050 0.000 1.948 61 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 61 A C 2.098 179.683 177.584 0.002 0.000 1.177 61 A CA 1.346 53.419 52.037 0.059 0.000 0.636 61 A CB -0.402 18.638 19.000 0.066 0.000 0.815 61 A HN 0.236 nan 8.150 nan 0.000 0.449 62 R N -2.363 118.078 120.500 -0.098 0.000 2.075 62 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 62 R C 2.148 178.516 176.300 0.113 0.000 1.126 62 R CA 1.524 57.456 56.100 -0.279 0.000 0.963 62 R CB -0.544 29.113 30.300 -1.071 0.000 0.858 62 R HN 0.703 nan 8.270 nan 0.000 0.435 63 Y N 1.844 122.192 120.300 0.080 0.000 2.224 63 Y HA -0.112 4.437 4.550 -0.000 0.000 0.289 63 Y C 1.804 177.758 175.900 0.090 0.000 1.146 63 Y CA 1.250 59.448 58.100 0.163 0.000 1.182 63 Y CB -0.315 38.186 38.460 0.068 0.000 0.983 63 Y HN -0.063 nan 8.280 nan 0.000 0.524 64 L N -0.259 120.950 121.223 -0.023 0.000 2.633 64 L HA -0.097 4.243 4.340 -0.000 0.000 0.235 64 L C 1.819 178.643 176.870 -0.077 0.000 1.163 64 L CA 1.325 56.101 54.840 -0.107 0.000 0.859 64 L CB -0.621 41.437 42.059 -0.003 0.000 0.973 64 L HN 0.371 nan 8.230 nan 0.000 0.451 65 S N -1.364 114.327 115.700 -0.015 0.000 3.228 65 S HA -0.177 4.293 4.470 -0.000 0.000 0.282 65 S C 0.988 175.607 174.600 0.031 0.000 1.286 65 S CA 0.669 58.886 58.200 0.029 0.000 1.066 65 S CB -1.012 62.173 63.200 -0.025 0.000 1.277 65 S HN 0.333 nan 8.310 nan 0.000 0.661 66 L N 0.524 121.762 121.223 0.025 0.000 2.162 66 L HA 0.441 4.781 4.340 -0.000 0.000 0.205 66 L C 0.931 177.813 176.870 0.019 0.000 1.086 66 L CA 1.476 56.331 54.840 0.025 0.000 0.778 66 L CB -0.126 41.955 42.059 0.038 0.000 0.928 66 L HN 0.501 nan 8.230 nan 0.000 0.446 67 L N 0.167 121.389 121.223 -0.002 0.000 2.325 67 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 67 L C -2.296 174.545 176.870 -0.049 0.000 1.004 67 L CA -1.971 52.851 54.840 -0.030 0.000 0.823 67 L CB 1.596 43.621 42.059 -0.057 0.000 1.236 67 L HN -0.189 nan 8.230 nan 0.000 0.415 68 P HA 0.018 nan 4.420 nan 0.000 0.268 68 P C -0.351 176.991 177.300 0.070 0.000 1.205 68 P CA 0.058 63.219 63.100 0.102 0.000 0.771 68 P CB 0.434 32.174 31.700 0.067 0.000 0.858 69 Y N -0.050 120.257 120.300 0.011 0.000 2.365 69 Y HA 0.100 4.650 4.550 0.000 0.000 0.293 69 Y C 0.964 176.864 175.900 0.000 0.000 1.119 69 Y CA 0.991 59.099 58.100 0.013 0.000 1.203 69 Y CB -0.040 38.430 38.460 0.017 0.000 1.026 69 Y HN 0.210 nan 8.280 nan 0.000 0.549 70 T N 0.650 115.299 114.554 0.157 0.000 3.041 70 T HA 0.303 4.653 4.350 -0.000 0.000 0.321 70 T C -1.473 173.234 174.700 0.013 0.000 1.184 70 T CA -1.016 61.118 62.100 0.056 0.000 1.050 70 T CB 2.395 71.289 68.868 0.043 0.000 1.159 70 T HN -0.142 nan 8.240 nan 0.000 0.469 71 D N 1.524 121.898 120.400 -0.044 0.000 2.419 71 D HA 0.393 5.033 4.640 -0.000 0.000 0.234 71 D C 0.057 176.274 176.300 -0.137 0.000 1.014 71 D CA 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