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 2wwa_1_B DATA FIRST_RESID 21 DATA SEQUENCE LVEAPVEFVR EGTQFLAKCK KPDLKEYTKI VKAVGIGFIA VGIIGYAIKL DATA SEQUENCE IHIPIRYVIV 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 21 L HA 0.000 nan 4.340 nan 0.000 0.249 21 L C 0.000 176.875 176.870 0.008 0.000 1.165 21 L CA 0.000 54.846 54.840 0.009 0.000 0.813 21 L CB 0.000 42.068 42.059 0.015 0.000 0.961 22 V N -1.057 118.860 119.914 0.005 0.000 3.485 22 V HA 0.581 4.701 4.120 0.000 0.000 0.293 22 V C 1.198 177.299 176.094 0.010 0.000 1.253 22 V CA -0.093 62.210 62.300 0.004 0.000 0.991 22 V CB 1.295 33.117 31.823 -0.003 0.000 1.252 22 V HN 0.726 nan 8.190 nan 0.000 0.473 23 E N -0.093 120.113 120.200 0.009 0.000 2.072 23 E HA -0.115 4.236 4.350 0.000 0.000 0.191 23 E C 2.015 178.629 176.600 0.024 0.000 0.985 23 E CA 1.634 58.044 56.400 0.016 0.000 0.801 23 E CB -0.287 29.420 29.700 0.012 0.000 0.750 23 E HN 0.860 nan 8.360 nan 0.000 0.452 24 A N 1.471 124.298 122.820 0.012 0.000 1.877 24 A HA -0.085 4.235 4.320 0.000 0.000 0.216 24 A C -0.342 177.263 177.584 0.036 0.000 1.186 24 A CA 1.419 53.462 52.037 0.010 0.000 0.620 24 A CB -1.219 17.760 19.000 -0.035 0.000 0.822 24 A HN 0.369 nan 8.150 nan 0.000 0.443 25 P HA 0.057 nan 4.420 nan 0.000 0.239 25 P C 1.504 178.879 177.300 0.125 0.000 1.188 25 P CA 0.673 63.818 63.100 0.076 0.000 0.794 25 P CB 0.145 31.860 31.700 0.026 0.000 0.937 26 V N 1.048 121.011 119.914 0.081 0.000 2.548 26 V HA -0.135 3.985 4.120 0.000 0.000 0.249 26 V C 2.536 178.677 176.094 0.078 0.000 1.055 26 V CA 1.929 64.271 62.300 0.070 0.000 1.065 26 V CB -0.815 31.034 31.823 0.044 0.000 0.681 26 V HN 0.024 nan 8.190 nan 0.000 0.462 27 E N -0.386 119.868 120.200 0.091 0.000 2.106 27 E HA -0.247 4.103 4.350 0.000 0.000 0.192 27 E C 2.066 178.742 176.600 0.127 0.000 0.984 27 E CA 1.640 58.095 56.400 0.091 0.000 0.806 27 E CB -0.385 29.368 29.700 0.088 0.000 0.750 27 E HN 0.612 nan 8.360 nan 0.000 0.458 28 F N 0.702 120.647 119.950 -0.008 0.000 2.171 28 F HA -0.120 4.407 4.527 0.000 0.000 0.300 28 F C 2.254 178.046 175.800 -0.013 0.000 1.090 28 F CA 1.192 59.183 58.000 -0.016 0.000 1.293 28 F CB -0.045 38.943 39.000 -0.020 0.000 1.013 28 F HN -0.065 nan 8.300 nan 0.000 0.486 29 V N -0.376 119.585 119.914 0.077 0.000 3.647 29 V HA 0.057 4.177 4.120 0.000 0.000 0.279 29 V C 2.110 178.203 176.094 -0.001 0.000 1.314 29 V CA 0.467 62.775 62.300 0.013 0.000 1.125 29 V CB -0.219 31.649 31.823 0.075 0.000 0.907 29 V HN 0.196 nan 8.190 nan 0.000 0.434 30 R N 0.964 121.465 120.500 0.003 0.000 2.073 30 R HA -0.025 4.315 4.340 0.000 0.000 0.229 30 R C 1.859 178.151 176.300 -0.013 0.000 1.120 30 R CA 1.872 57.974 56.100 0.003 0.000 0.967 30 R CB -0.233 30.074 30.300 0.012 0.000 0.862 30 R HN 0.447 nan 8.270 nan 0.000 0.436 31 E N -1.001 119.168 120.200 -0.051 0.000 2.447 31 E HA 0.112 4.462 4.350 0.000 0.000 0.195 31 E C 1.401 177.959 176.600 -0.070 0.000 1.028 31 E CA 0.844 57.209 56.400 -0.059 0.000 0.876 31 E CB 0.283 29.926 29.700 -0.094 0.000 0.885 31 E HN 0.524 nan 8.360 nan 0.000 0.500 32 G N 1.407 110.137 108.800 -0.116 0.000 2.920 32 G HA2 -0.111 3.849 3.960 0.000 0.000 0.208 32 G HA3 -0.111 3.849 3.960 0.000 0.000 0.208 32 G C 1.360 176.328 174.900 0.113 0.000 1.159 32 G CA 1.084 46.130 45.100 -0.092 0.000 0.784 32 G HN 0.297 nan 8.290 nan 0.000 0.535 33 T N -3.701 110.899 114.554 0.077 0.000 3.043 33 T HA 0.209 4.559 4.350 0.000 0.000 0.272 33 T C 1.694 176.426 174.700 0.054 0.000 0.990 33 T CA -0.139 62.005 62.100 0.074 0.000 0.897 33 T CB 0.285 69.177 68.868 0.040 0.000 1.111 33 T HN 0.238 nan 8.240 nan 0.000 0.529 34 Q N -0.285 119.554 119.800 0.065 0.000 2.354 34 Q HA 0.232 4.572 4.340 0.000 0.000 0.203 34 Q C 1.489 177.534 176.000 0.075 0.000 0.933 34 Q CA 0.398 56.229 55.803 0.047 0.000 0.901 34 Q CB -0.132 28.627 28.738 0.035 0.000 1.007 34 Q HN 0.572 nan 8.270 nan 0.000 0.495 35 F N 1.086 121.006 119.950 -0.050 0.000 2.134 35 F HA -0.169 4.358 4.527 0.000 0.000 0.299 35 F C 1.549 177.328 175.800 -0.035 0.000 1.097 35 F CA 1.000 58.971 58.000 -0.049 0.000 1.264 35 F CB 0.051 39.008 39.000 -0.071 0.000 1.001 35 F HN 0.060 nan 8.300 nan 0.000 0.479 36 L N -0.239 120.850 121.223 -0.223 0.000 2.607 36 L HA 0.448 4.788 4.340 0.000 0.000 0.228 36 L C 1.435 178.197 176.870 -0.180 0.000 1.123 36 L CA 0.972 55.612 54.840 -0.333 0.000 0.890 36 L CB -0.477 41.502 42.059 -0.133 0.000 1.103 36 L HN 0.173 nan 8.230 nan 0.000 0.468 37 A N -1.494 121.262 122.820 -0.107 0.000 2.538 37 A HA 0.304 4.624 4.320 0.000 0.000 0.269 37 A C 0.278 177.826 177.584 -0.061 0.000 1.231 37 A CA -0.322 51.675 52.037 -0.067 0.000 0.948 37 A CB -0.087 18.894 19.000 -0.032 0.000 1.110 37 A HN -0.005 nan 8.150 nan 0.000 0.529 38 K N 1.135 121.487 120.400 -0.080 0.000 2.231 38 K HA 0.460 4.780 4.320 0.000 0.000 0.275 38 K C -1.171 175.389 176.600 -0.067 0.000 1.105 38 K CA 0.133 56.385 56.287 -0.059 0.000 0.931 38 K CB -0.103 32.369 32.500 -0.047 0.000 1.296 38 K HN 0.407 nan 8.250 nan 0.000 0.446 39 C N 1.103 120.373 119.300 -0.051 0.000 2.880 39 C HA 0.374 4.834 4.460 0.000 0.000 0.320 39 C C 0.154 175.124 174.990 -0.033 0.000 1.176 39 C CA -1.295 57.695 59.018 -0.047 0.000 1.390 39 C CB 1.272 28.982 27.740 -0.051 0.000 1.846 39 C HN 0.914 nan 8.230 nan 0.000 0.478 40 K N 1.218 121.602 120.400 -0.027 0.000 3.239 40 K HA -0.164 4.156 4.320 0.000 0.000 0.270 40 K C -0.243 176.340 176.600 -0.028 0.000 1.049 40 K CA 0.571 56.843 56.287 -0.025 0.000 0.769 40 K CB -0.604 31.882 32.500 -0.023 0.000 1.305 40 K HN 0.803 nan 8.250 nan 0.000 0.469 41 K N 1.470 121.853 120.400 -0.029 0.000 2.382 41 K HA 0.096 4.416 4.320 0.000 0.000 0.275 41 K C -1.933 174.653 176.600 -0.023 0.000 1.009 41 K CA -1.123 55.146 56.287 -0.030 0.000 0.970 41 K CB 0.242 32.721 32.500 -0.034 0.000 0.934 41 K HN 0.157 nan 8.250 nan 0.000 0.479 42 P HA -0.053 nan 4.420 nan 0.000 0.267 42 P C -0.760 176.539 177.300 -0.001 0.000 1.209 42 P CA -0.009 63.092 63.100 0.001 0.000 0.763 42 P CB 0.497 32.210 31.700 0.021 0.000 0.816 43 D N 2.699 123.108 120.400 0.015 0.000 2.433 43 D HA 0.066 4.706 4.640 0.000 0.000 0.255 43 D C 0.981 177.314 176.300 0.054 0.000 1.226 43 D CA -0.631 53.379 54.000 0.017 0.000 1.015 43 D CB 1.183 41.991 40.800 0.014 0.000 1.091 43 D HN 0.242 nan 8.370 nan 0.000 0.527 44 L N -0.703 120.553 121.223 0.055 0.000 2.558 44 L HA -0.011 4.329 4.340 0.000 0.000 0.225 44 L C 1.875 178.822 176.870 0.128 0.000 1.128 44 L CA 0.348 55.253 54.840 0.108 0.000 0.868 44 L CB -0.193 41.906 42.059 0.067 0.000 1.006 44 L HN 0.171 nan 8.230 nan 0.000 0.454 45 K N -0.095 120.351 120.400 0.077 0.000 2.348 45 K HA 0.088 4.408 4.320 0.000 0.000 0.194 45 K C 1.582 178.208 176.600 0.044 0.000 1.052 45 K CA 0.384 56.700 56.287 0.050 0.000 1.004 45 K CB 0.335 32.852 32.500 0.028 0.000 0.873 45 K HN 0.283 nan 8.250 nan 0.000 0.523 46 E N 0.108 120.344 120.200 0.059 0.000 2.152 46 E HA -0.152 4.199 4.350 0.000 0.000 0.192 46 E C 1.625 178.273 176.600 0.079 0.000 0.983 46 E CA 0.685 57.117 56.400 0.053 0.000 0.818 46 E CB -0.115 29.614 29.700 0.049 0.000 0.758 46 E HN 0.175 nan 8.360 nan 0.000 0.467 47 Y N 1.897 122.189 120.300 -0.014 0.000 2.181 47 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 47 Y C 2.290 178.182 175.900 -0.014 0.000 1.146 47 Y CA 1.672 59.763 58.100 -0.015 0.000 1.164 47 Y CB -0.461 37.989 38.460 -0.017 0.000 0.982 47 Y HN -0.091 nan 8.280 nan 0.000 0.515 48 T N 0.411 114.899 114.554 -0.110 0.000 2.788 48 T HA -0.165 4.185 4.350 0.000 0.000 0.268 48 T C 1.821 176.431 174.700 -0.150 0.000 1.044 48 T CA 1.788 63.786 62.100 -0.169 0.000 1.139 48 T CB -0.143 68.691 68.868 -0.056 0.000 0.867 48 T HN 0.298 nan 8.240 nan 0.000 0.454 49 K N 0.517 120.867 120.400 -0.084 0.000 2.097 49 K HA 0.071 4.391 4.320 0.000 0.000 0.205 49 K C 2.184 178.739 176.600 -0.076 0.000 1.050 49 K CA 0.961 57.212 56.287 -0.061 0.000 0.938 49 K CB -0.257 32.227 32.500 -0.026 0.000 0.718 49 K HN 0.346 nan 8.250 nan 0.000 0.442 50 I N 0.516 121.027 120.570 -0.098 0.000 2.252 50 I HA -0.251 3.919 4.170 0.000 0.000 0.245 50 I C 2.159 178.188 176.117 -0.147 0.000 1.102 50 I CA 0.947 62.191 61.300 -0.094 0.000 1.385 50 I CB -0.212 37.755 38.000 -0.055 0.000 1.064 50 I HN -0.082 nan 8.210 nan 0.000 0.414 51 V N 1.877 121.629 119.914 -0.271 0.000 2.407 51 V HA -0.262 3.858 4.120 0.000 0.000 0.248 51 V C 2.335 178.342 176.094 -0.145 0.000 1.055 51 V CA 2.202 64.340 62.300 -0.271 0.000 1.049 51 V CB -0.762 30.806 31.823 -0.425 0.000 0.662 51 V HN 0.564 nan 8.190 nan 0.000 0.455 52 K N 0.727 121.059 120.400 -0.113 0.000 2.400 52 K HA 0.245 4.565 4.320 0.000 0.000 0.194 52 K C 1.566 178.145 176.600 -0.035 0.000 1.033 52 K CA 1.043 57.293 56.287 -0.063 0.000 1.021 52 K CB 0.048 32.516 32.500 -0.053 0.000 0.808 52 K HN 0.326 nan 8.250 nan 0.000 0.505 53 A N 0.908 123.706 122.820 -0.037 0.000 2.348 53 A HA 0.222 4.542 4.320 0.000 0.000 0.224 53 A C 1.219 178.803 177.584 0.001 0.000 1.227 53 A CA -0.140 51.888 52.037 -0.015 0.000 0.885 53 A CB 0.497 19.487 19.000 -0.016 0.000 0.933 53 A HN 0.112 nan 8.150 nan 0.000 0.506 54 V N -1.041 118.869 119.914 -0.006 0.000 3.253 54 V HA 0.213 4.333 4.120 0.000 0.000 0.320 54 V C 1.732 177.854 176.094 0.047 0.000 1.442 54 V CA 0.722 63.035 62.300 0.021 0.000 1.097 54 V CB 0.411 32.225 31.823 -0.014 0.000 1.008 54 V HN 0.467 nan 8.190 nan 0.000 0.463 55 G N -0.064 108.756 108.800 0.033 0.000 2.641 55 G HA2 0.086 4.046 3.960 0.000 0.000 0.207 55 G HA3 0.086 4.046 3.960 0.000 0.000 0.207 55 G C 1.298 176.244 174.900 0.076 0.000 1.137 55 G CA 0.288 45.424 45.100 0.060 0.000 0.824 55 G HN 0.395 nan 8.290 nan 0.000 0.547 56 I N 1.504 122.097 120.570 0.039 0.000 2.439 56 I HA -0.000 4.170 4.170 0.000 0.000 0.251 56 I C 2.653 178.792 176.117 0.037 0.000 1.139 56 I CA 1.012 62.328 61.300 0.027 0.000 1.438 56 I CB 0.057 38.063 38.000 0.010 0.000 1.085 56 I HN 0.237 nan 8.210 nan 0.000 0.427 57 G N -0.779 108.057 108.800 0.060 0.000 3.088 57 G HA2 -0.134 3.826 3.960 0.000 0.000 0.212 57 G HA3 -0.134 3.826 3.960 0.000 0.000 0.212 57 G C 0.992 175.979 174.900 0.145 0.000 1.173 57 G CA -0.077 45.067 45.100 0.073 0.000 0.779 57 G HN 0.319 nan 8.290 nan 0.000 0.540 58 F N -0.434 119.503 119.950 -0.021 0.000 2.746 58 F HA 0.505 5.032 4.527 0.000 0.000 0.320 58 F C 1.418 177.203 175.800 -0.025 0.000 1.097 58 F CA -0.784 57.203 58.000 -0.022 0.000 1.195 58 F CB 0.563 39.547 39.000 -0.027 0.000 1.056 58 F HN 0.087 nan 8.300 nan 0.000 0.562 59 I N -0.905 119.623 120.570 -0.070 0.000 4.181 59 I HA 0.252 4.422 4.170 0.000 0.000 0.331 59 I C 1.957 178.014 176.117 -0.099 0.000 1.312 59 I CA 0.731 61.958 61.300 -0.122 0.000 1.146 59 I CB 0.140 38.113 38.000 -0.045 0.000 1.074 59 I HN 0.026 nan 8.210 nan 0.000 0.402 60 A N 0.252 123.034 122.820 -0.064 0.000 1.897 60 A HA -0.090 4.230 4.320 0.000 0.000 0.215 60 A C 2.161 179.702 177.584 -0.071 0.000 1.181 60 A CA 1.468 53.477 52.037 -0.047 0.000 0.620 60 A CB -0.732 18.258 19.000 -0.018 0.000 0.821 60 A HN 0.245 nan 8.150 nan 0.000 0.443 61 V N -0.094 119.752 119.914 -0.113 0.000 2.343 61 V HA -0.164 3.956 4.120 0.000 0.000 0.247 61 V C 2.621 178.573 176.094 -0.236 0.000 1.051 61 V CA 1.962 64.165 62.300 -0.162 0.000 1.036 61 V CB -1.082 30.621 31.823 -0.199 0.000 0.654 61 V HN 0.615 nan 8.190 nan 0.000 0.451 62 G N -1.553 107.048 108.800 -0.330 0.000 2.744 62 G HA2 -0.057 3.903 3.960 0.000 0.000 0.211 62 G HA3 -0.057 3.903 3.960 0.000 0.000 0.211 62 G C 1.350 176.146 174.900 -0.174 0.000 1.143 62 G CA 0.475 45.356 45.100 -0.365 0.000 0.788 62 G HN 0.532 nan 8.290 nan 0.000 0.534 63 I N -1.155 119.371 120.570 -0.075 0.000 4.323 63 I HA 0.358 4.528 4.170 0.000 0.000 0.328 63 I C 1.912 178.059 176.117 0.050 0.000 1.310 63 I CA -0.049 61.267 61.300 0.026 0.000 1.186 63 I CB 0.372 38.377 38.000 0.008 0.000 1.130 63 I HN 0.048 nan 8.210 nan 0.000 0.411 64 I N 0.497 121.071 120.570 0.007 0.000 2.339 64 I HA -0.027 4.143 4.170 0.000 0.000 0.245 64 I C 2.286 178.414 176.117 0.019 0.000 1.096 64 I CA 1.454 62.758 61.300 0.008 0.000 1.408 64 I CB -0.386 37.608 38.000 -0.010 0.000 1.092 64 I HN 0.259 nan 8.210 nan 0.000 0.423 65 G N -0.878 107.933 108.800 0.017 0.000 2.712 65 G HA2 -0.235 3.725 3.960 0.000 0.000 0.212 65 G HA3 -0.235 3.725 3.960 0.000 0.000 0.212 65 G C 1.448 176.393 174.900 0.075 0.000 1.142 65 G CA 0.029 45.144 45.100 0.025 0.000 0.789 65 G HN 0.262 nan 8.290 nan 0.000 0.535 66 Y N 1.909 122.175 120.300 -0.057 0.000 2.243 66 Y HA 0.198 4.748 4.550 0.000 0.000 0.293 66 Y C 2.760 178.645 175.900 -0.025 0.000 1.124 66 Y CA 0.721 58.794 58.100 -0.045 0.000 1.159 66 Y CB -0.335 38.090 38.460 -0.058 0.000 1.008 66 Y HN 0.206 nan 8.280 nan 0.000 0.527 67 A N 0.282 123.083 122.820 -0.031 0.000 1.902 67 A HA -0.153 4.167 4.320 0.000 0.000 0.217 67 A C 2.309 179.842 177.584 -0.085 0.000 1.181 67 A CA 1.910 53.891 52.037 -0.094 0.000 0.623 67 A CB -1.083 17.904 19.000 -0.022 0.000 0.818 67 A HN 0.515 nan 8.150 nan 0.000 0.443 68 I N -0.831 119.717 120.570 -0.036 0.000 2.179 68 I HA -0.243 3.927 4.170 0.000 0.000 0.242 68 I C 2.566 178.685 176.117 0.004 0.000 1.088 68 I CA 1.857 63.155 61.300 -0.004 0.000 1.357 68 I CB -0.213 37.789 38.000 0.004 0.000 1.051 68 I HN 0.325 nan 8.210 nan 0.000 0.409 69 K N 1.076 121.454 120.400 -0.036 0.000 2.103 69 K HA -0.075 4.245 4.320 0.000 0.000 0.204 69 K C 2.165 178.741 176.600 -0.040 0.000 1.052 69 K CA 0.904 57.175 56.287 -0.026 0.000 0.945 69 K CB 0.066 32.550 32.500 -0.027 0.000 0.722 69 K HN 0.238 nan 8.250 nan 0.000 0.443 70 L N 0.588 121.714 121.223 -0.162 0.000 2.083 70 L HA -0.131 4.209 4.340 0.000 0.000 0.209 70 L C 2.330 179.146 176.870 -0.090 0.000 1.083 70 L CA 1.008 55.735 54.840 -0.188 0.000 0.752 70 L CB -0.125 41.729 42.059 -0.343 0.000 0.899 70 L HN 0.271 nan 8.230 nan 0.000 0.433 71 I N -1.942 118.597 120.570 -0.052 0.000 3.860 71 I HA -0.146 4.025 4.170 0.000 0.000 0.319 71 I C 2.367 178.485 176.117 0.003 0.000 1.279 71 I CA 0.170 61.453 61.300 -0.027 0.000 1.220 71 I CB -0.088 37.894 38.000 -0.031 0.000 1.027 71 I HN 0.278 nan 8.210 nan 0.000 0.428 72 H N 1.318 120.365 119.070 -0.038 0.000 2.363 72 H HA -0.091 4.465 4.556 0.000 0.000 0.301 72 H C 2.127 177.453 175.328 -0.004 0.000 1.074 72 H CA 1.861 57.898 56.048 -0.018 0.000 1.354 72 H CB 0.207 29.959 29.762 -0.018 0.000 1.397 72 H HN 0.359 nan 8.280 nan 0.000 0.516 73 I N 0.913 121.538 120.570 0.092 0.000 2.226 73 I HA -0.170 4.000 4.170 0.000 0.000 0.245 73 I C -0.579 175.556 176.117 0.030 0.000 1.100 73 I CA 0.665 62.003 61.300 0.062 0.000 1.374 73 I CB -1.311 36.715 38.000 0.043 0.000 1.057 73 I HN 0.203 nan 8.210 nan 0.000 0.413 74 P HA -0.139 nan 4.420 nan 0.000 0.223 74 P C 1.730 179.065 177.300 0.058 0.000 1.144 74 P CA 1.383 64.526 63.100 0.072 0.000 0.783 74 P CB -0.075 31.647 31.700 0.037 0.000 0.771 75 I N -1.206 119.333 120.570 -0.051 0.000 2.252 75 I HA -0.205 3.965 4.170 0.000 0.000 0.245 75 I C 2.397 178.478 176.117 -0.061 0.000 1.102 75 I CA 1.243 62.483 61.300 -0.100 0.000 1.385 75 I CB -0.260 37.594 38.000 -0.243 0.000 1.064 75 I HN -0.170 nan 8.210 nan 0.000 0.414 76 R N -0.283 120.197 120.500 -0.033 0.000 2.275 76 R HA -0.117 4.223 4.340 0.000 0.000 0.199 76 R C 2.069 178.406 176.300 0.062 0.000 0.989 76 R CA 0.690 56.793 56.100 0.005 0.000 1.016 76 R CB -0.368 29.947 30.300 0.025 0.000 0.918 76 R HN 0.343 nan 8.270 nan 0.000 0.473 77 Y N -0.746 119.532 120.300 -0.037 0.000 2.206 77 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 77 Y C 1.651 177.535 175.900 -0.027 0.000 1.123 77 Y CA 1.411 59.496 58.100 -0.026 0.000 1.142 77 Y CB -0.271 38.174 38.460 -0.024 0.000 1.006 77 Y HN -0.143 nan 8.280 nan 0.000 0.518 78 V N 0.917 120.745 119.914 -0.145 0.000 2.379 78 V HA -0.142 3.978 4.120 0.000 0.000 0.245 78 V C 0.833 176.825 176.094 -0.169 0.000 1.044 78 V CA 1.348 63.518 62.300 -0.217 0.000 1.036 78 V CB -0.330 31.444 31.823 -0.081 0.000 0.664 78 V HN 0.161 nan 8.190 nan 0.000 0.453 79 I N 0.180 120.688 120.570 -0.103 0.000 2.382 79 I HA 0.331 4.501 4.170 0.000 0.000 0.286 79 I C -0.079 175.999 176.117 -0.064 0.000 1.002 79 I CA -0.292 60.961 61.300 -0.079 0.000 1.135 79 I CB 1.890 39.855 38.000 -0.059 0.000 1.288 79 I HN -0.052 nan 8.210 nan 0.000 0.448 80 V N 0.000 119.876 119.914 -0.063 0.000 2.409 80 V HA 0.000 4.120 4.120 0.000 0.000 0.244 80 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 80 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 80 V HN 0.000 nan 8.190 nan 0.000 0.556