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 2ww9_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 0.000 176.881 176.870 0.018 0.000 1.165 21 L CA 0.000 54.851 54.840 0.019 0.000 0.813 21 L CB 0.000 42.071 42.059 0.020 0.000 0.961 22 V N -0.972 118.955 119.914 0.021 0.000 3.184 22 V HA 0.631 4.751 4.120 0.000 0.000 0.308 22 V C 1.067 177.177 176.094 0.027 0.000 1.243 22 V CA -0.325 61.987 62.300 0.020 0.000 1.058 22 V CB 1.760 33.592 31.823 0.015 0.000 1.183 22 V HN 0.776 nan 8.190 nan 0.000 0.471 23 E N 0.087 120.303 120.200 0.026 0.000 2.077 23 E HA -0.145 4.205 4.350 0.000 0.000 0.193 23 E C 1.963 178.589 176.600 0.045 0.000 0.989 23 E CA 1.902 58.321 56.400 0.031 0.000 0.800 23 E CB -0.235 29.480 29.700 0.025 0.000 0.746 23 E HN 0.904 nan 8.360 nan 0.000 0.452 24 A N 1.365 124.211 122.820 0.045 0.000 1.873 24 A HA -0.070 4.250 4.320 0.000 0.000 0.215 24 A C -0.303 177.337 177.584 0.094 0.000 1.186 24 A CA 1.294 53.368 52.037 0.062 0.000 0.616 24 A CB -1.274 17.748 19.000 0.036 0.000 0.823 24 A HN 0.365 nan 8.150 nan 0.000 0.442 25 P HA 0.022 nan 4.420 nan 0.000 0.230 25 P C 1.548 178.920 177.300 0.120 0.000 1.168 25 P CA 0.749 63.913 63.100 0.107 0.000 0.793 25 P CB 0.030 31.766 31.700 0.060 0.000 0.851 26 V N 0.870 120.833 119.914 0.082 0.000 2.453 26 V HA -0.175 3.945 4.120 0.000 0.000 0.247 26 V C 2.626 178.760 176.094 0.066 0.000 1.048 26 V CA 2.306 64.644 62.300 0.064 0.000 1.049 26 V CB -0.754 31.093 31.823 0.040 0.000 0.672 26 V HN -0.002 nan 8.190 nan 0.000 0.457 27 E N -0.064 120.184 120.200 0.080 0.000 2.072 27 E HA -0.244 4.107 4.350 0.000 0.000 0.191 27 E C 1.860 178.501 176.600 0.069 0.000 0.985 27 E CA 1.976 58.416 56.400 0.067 0.000 0.801 27 E CB -0.606 29.140 29.700 0.078 0.000 0.750 27 E HN 0.617 nan 8.360 nan 0.000 0.452 28 F N -0.335 119.626 119.950 0.019 0.000 2.186 28 F HA -0.071 4.456 4.527 0.000 0.000 0.299 28 F C 2.239 178.059 175.800 0.033 0.000 1.090 28 F CA 1.232 59.247 58.000 0.024 0.000 1.307 28 F CB -0.273 38.740 39.000 0.021 0.000 1.019 28 F HN 0.027 nan 8.300 nan 0.000 0.489 29 V N 1.183 121.171 119.914 0.122 0.000 2.453 29 V HA -0.229 3.891 4.120 0.000 0.000 0.247 29 V C 2.359 178.446 176.094 -0.011 0.000 1.048 29 V CA 2.015 64.356 62.300 0.070 0.000 1.049 29 V CB -0.400 31.478 31.823 0.092 0.000 0.672 29 V HN 0.426 nan 8.190 nan 0.000 0.457 30 R N 0.051 120.538 120.500 -0.021 0.000 2.236 30 R HA 0.052 4.392 4.340 0.000 0.000 0.208 30 R C 1.729 177.987 176.300 -0.069 0.000 1.036 30 R CA 1.110 57.189 56.100 -0.035 0.000 1.001 30 R CB -0.936 29.353 30.300 -0.019 0.000 0.896 30 R HN 0.400 nan 8.270 nan 0.000 0.464 31 E N 0.818 120.939 120.200 -0.131 0.000 2.072 31 E HA -0.009 4.341 4.350 0.000 0.000 0.190 31 E C 1.816 178.317 176.600 -0.164 0.000 0.982 31 E CA 1.613 57.904 56.400 -0.181 0.000 0.803 31 E CB -0.381 29.127 29.700 -0.320 0.000 0.755 31 E HN 0.589 nan 8.360 nan 0.000 0.453 32 G N 0.858 109.545 108.800 -0.188 0.000 2.813 32 G HA2 -0.119 3.841 3.960 0.000 0.000 0.209 32 G HA3 -0.119 3.841 3.960 0.000 0.000 0.209 32 G C 1.486 176.414 174.900 0.045 0.000 1.150 32 G CA 1.065 46.142 45.100 -0.038 0.000 0.785 32 G HN 0.316 nan 8.290 nan 0.000 0.535 33 T N -2.403 112.131 114.554 -0.033 0.000 3.065 33 T HA 0.091 4.441 4.350 0.000 0.000 0.252 33 T C 1.961 176.604 174.700 -0.096 0.000 1.099 33 T CA 0.324 62.378 62.100 -0.076 0.000 1.063 33 T CB 0.091 68.924 68.868 -0.058 0.000 0.948 33 T HN 0.323 nan 8.240 nan 0.000 0.506 34 Q N 0.003 119.773 119.800 -0.050 0.000 2.245 34 Q HA 0.124 4.464 4.340 0.000 0.000 0.201 34 Q C 1.766 177.762 176.000 -0.008 0.000 0.955 34 Q CA 0.878 56.660 55.803 -0.034 0.000 0.870 34 Q CB -0.276 28.452 28.738 -0.017 0.000 0.945 34 Q HN 0.712 nan 8.270 nan 0.000 0.461 35 F N 0.727 120.648 119.950 -0.049 0.000 2.146 35 F HA -0.129 4.398 4.527 0.000 0.000 0.298 35 F C 1.654 177.442 175.800 -0.021 0.000 1.096 35 F CA 0.804 58.783 58.000 -0.034 0.000 1.275 35 F CB -0.378 38.600 39.000 -0.036 0.000 1.008 35 F HN 0.017 nan 8.300 nan 0.000 0.480 36 L N 0.899 121.584 121.223 -0.896 0.000 2.240 36 L HA 0.248 4.588 4.340 0.000 0.000 0.211 36 L C 2.353 178.996 176.870 -0.378 0.000 1.106 36 L CA 1.580 55.902 54.840 -0.864 0.000 0.793 36 L CB -1.270 40.395 42.059 -0.656 0.000 0.927 36 L HN 0.253 nan 8.230 nan 0.000 0.446 37 A N -1.288 121.391 122.820 -0.236 0.000 1.897 37 A HA -0.069 4.251 4.320 0.000 0.000 0.215 37 A C 1.329 178.856 177.584 -0.095 0.000 1.181 37 A CA 0.824 52.782 52.037 -0.131 0.000 0.620 37 A CB -0.318 18.629 19.000 -0.087 0.000 0.821 37 A HN 0.186 nan 8.150 nan 0.000 0.443 38 K N 1.169 121.523 120.400 -0.076 0.000 2.278 38 K HA 0.249 4.569 4.320 0.000 0.000 0.237 38 K C -1.066 175.529 176.600 -0.009 0.000 1.229 38 K CA -0.032 56.243 56.287 -0.020 0.000 1.155 38 K CB -0.825 31.691 32.500 0.026 0.000 1.590 38 K HN 0.412 nan 8.250 nan 0.000 0.290 39 C N 1.745 121.027 119.300 -0.031 0.000 2.350 39 C HA 0.268 4.728 4.460 0.000 0.000 0.348 39 C C 0.719 175.713 174.990 0.007 0.000 1.260 39 C CA -0.991 58.022 59.018 -0.009 0.000 1.966 39 C CB 0.752 28.472 27.740 -0.033 0.000 2.380 39 C HN 0.479 nan 8.230 nan 0.000 0.535 40 K N 3.324 123.739 120.400 0.025 0.000 2.349 40 K HA 0.221 4.541 4.320 0.000 0.000 0.289 40 K C -0.248 176.362 176.600 0.016 0.000 1.064 40 K CA 0.759 57.059 56.287 0.021 0.000 0.947 40 K CB -0.016 32.502 32.500 0.031 0.000 1.007 40 K HN 0.590 nan 8.250 nan 0.000 0.478 41 K N 5.042 125.446 120.400 0.006 0.000 2.098 41 K HA 0.365 4.685 4.320 0.000 0.000 0.258 41 K C -2.214 174.387 176.600 0.002 0.000 0.973 41 K CA -2.140 54.147 56.287 -0.001 0.000 0.898 41 K CB 0.760 33.253 32.500 -0.012 0.000 1.057 41 K HN 0.496 nan 8.250 nan 0.000 0.447 42 P HA -0.113 nan 4.420 nan 0.000 0.261 42 P C -1.087 176.217 177.300 0.008 0.000 1.165 42 P CA 0.469 63.570 63.100 0.002 0.000 0.759 42 P CB 0.333 32.011 31.700 -0.036 0.000 0.772 43 D N 1.464 121.884 120.400 0.033 0.000 2.350 43 D HA 0.204 4.844 4.640 0.000 0.000 0.245 43 D C 0.965 177.307 176.300 0.071 0.000 1.036 43 D CA -0.601 53.421 54.000 0.037 0.000 0.848 43 D CB 1.072 41.893 40.800 0.036 0.000 1.307 43 D HN 0.103 nan 8.370 nan 0.000 0.469 44 L N 2.079 123.341 121.223 0.066 0.000 2.141 44 L HA -0.068 4.272 4.340 0.000 0.000 0.209 44 L C 1.881 178.824 176.870 0.122 0.000 1.094 44 L CA 0.738 55.642 54.840 0.108 0.000 0.763 44 L CB -0.301 41.800 42.059 0.070 0.000 0.908 44 L HN 0.370 nan 8.230 nan 0.000 0.437 45 K N 0.171 120.615 120.400 0.073 0.000 2.365 45 K HA -0.027 4.293 4.320 0.000 0.000 0.197 45 K C 1.528 178.155 176.600 0.046 0.000 1.042 45 K CA 0.771 57.088 56.287 0.049 0.000 0.987 45 K CB 0.041 32.559 32.500 0.031 0.000 0.779 45 K HN 0.454 nan 8.250 nan 0.000 0.484 46 E N -0.563 119.678 120.200 0.068 0.000 2.447 46 E HA -0.056 4.294 4.350 0.000 0.000 0.195 46 E C 1.213 177.870 176.600 0.094 0.000 1.028 46 E CA 0.063 56.501 56.400 0.063 0.000 0.876 46 E CB 0.054 29.791 29.700 0.062 0.000 0.885 46 E HN 0.197 nan 8.360 nan 0.000 0.500 47 Y N 1.576 121.876 120.300 0.000 0.000 2.420 47 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 47 Y C 2.097 177.995 175.900 -0.004 0.000 1.119 47 Y CA 1.145 59.244 58.100 -0.002 0.000 1.229 47 Y CB 0.045 38.502 38.460 -0.005 0.000 1.026 47 Y HN -0.128 nan 8.280 nan 0.000 0.554 48 T N 0.217 114.724 114.554 -0.078 0.000 2.857 48 T HA -0.124 4.226 4.350 0.000 0.000 0.266 48 T C 1.783 176.407 174.700 -0.128 0.000 1.048 48 T CA 1.508 63.531 62.100 -0.128 0.000 1.139 48 T CB -0.060 68.786 68.868 -0.037 0.000 0.874 48 T HN 0.269 nan 8.240 nan 0.000 0.455 49 K N 0.666 121.023 120.400 -0.072 0.000 2.097 49 K HA 0.048 4.368 4.320 0.000 0.000 0.206 49 K C 2.185 178.738 176.600 -0.078 0.000 1.049 49 K CA 1.045 57.300 56.287 -0.054 0.000 0.933 49 K CB -0.285 32.205 32.500 -0.017 0.000 0.717 49 K HN 0.333 nan 8.250 nan 0.000 0.442 50 I N 0.572 121.075 120.570 -0.112 0.000 2.252 50 I HA -0.256 3.914 4.170 0.000 0.000 0.245 50 I C 2.211 178.212 176.117 -0.193 0.000 1.102 50 I CA 0.964 62.191 61.300 -0.121 0.000 1.385 50 I CB -0.162 37.791 38.000 -0.078 0.000 1.064 50 I HN -0.072 nan 8.210 nan 0.000 0.414 51 V N 1.916 121.625 119.914 -0.343 0.000 2.358 51 V HA -0.278 3.842 4.120 0.000 0.000 0.246 51 V C 2.494 178.490 176.094 -0.163 0.000 1.047 51 V CA 2.261 64.372 62.300 -0.315 0.000 1.035 51 V CB -0.782 30.788 31.823 -0.421 0.000 0.658 51 V HN 0.545 nan 8.190 nan 0.000 0.452 52 K N 1.135 121.460 120.400 -0.125 0.000 2.103 52 K HA 0.010 4.330 4.320 0.000 0.000 0.204 52 K C 2.128 178.705 176.600 -0.039 0.000 1.052 52 K CA 1.471 57.718 56.287 -0.068 0.000 0.945 52 K CB -0.455 32.014 32.500 -0.052 0.000 0.722 52 K HN 0.314 nan 8.250 nan 0.000 0.443 53 A N 1.635 124.430 122.820 -0.041 0.000 1.898 53 A HA -0.029 4.291 4.320 0.000 0.000 0.216 53 A C 2.351 179.936 177.584 0.003 0.000 1.181 53 A CA 1.303 53.331 52.037 -0.015 0.000 0.620 53 A CB -0.602 18.390 19.000 -0.013 0.000 0.819 53 A HN 0.138 nan 8.150 nan 0.000 0.442 54 V N -0.352 119.558 119.914 -0.007 0.000 2.667 54 V HA -0.095 4.025 4.120 0.000 0.000 0.252 54 V C 2.593 178.727 176.094 0.067 0.000 1.065 54 V CA 1.750 64.065 62.300 0.025 0.000 1.083 54 V CB -0.856 30.963 31.823 -0.007 0.000 0.692 54 V HN 0.615 nan 8.190 nan 0.000 0.468 55 G N -0.750 108.068 108.800 0.029 0.000 2.551 55 G HA2 -0.044 3.916 3.960 0.000 0.000 0.216 55 G HA3 -0.044 3.916 3.960 0.000 0.000 0.216 55 G C 1.505 176.459 174.900 0.089 0.000 1.137 55 G CA 0.199 45.337 45.100 0.063 0.000 0.798 55 G HN 0.474 nan 8.290 nan 0.000 0.536 56 I N 1.196 121.797 120.570 0.051 0.000 2.353 56 I HA 0.002 4.172 4.170 0.000 0.000 0.248 56 I C 2.919 179.066 176.117 0.049 0.000 1.119 56 I CA 0.891 62.215 61.300 0.040 0.000 1.417 56 I CB -0.033 37.979 38.000 0.019 0.000 1.078 56 I HN 0.218 nan 8.210 nan 0.000 0.421 57 G N 0.062 108.901 108.800 0.065 0.000 2.421 57 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 57 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 57 G C 1.508 176.456 174.900 0.080 0.000 1.143 57 G CA 0.218 45.356 45.100 0.064 0.000 0.784 57 G HN 0.307 nan 8.290 nan 0.000 0.541 58 F N 0.338 120.280 119.950 -0.014 0.000 2.615 58 F HA 0.382 4.909 4.527 0.000 0.000 0.297 58 F C 2.032 177.821 175.800 -0.018 0.000 1.124 58 F CA 0.054 58.045 58.000 -0.016 0.000 1.451 58 F CB 0.218 39.206 39.000 -0.021 0.000 1.103 58 F HN 0.118 nan 8.300 nan 0.000 0.569 59 I N -0.870 119.734 120.570 0.056 0.000 2.852 59 I HA 0.010 4.180 4.170 0.000 0.000 0.264 59 I C 2.217 178.303 176.117 -0.051 0.000 1.179 59 I CA 1.029 62.327 61.300 -0.003 0.000 1.480 59 I CB -0.165 37.856 38.000 0.035 0.000 1.111 59 I HN 0.058 nan 8.210 nan 0.000 0.441 60 A N 0.134 122.930 122.820 -0.041 0.000 1.929 60 A HA -0.108 4.212 4.320 0.000 0.000 0.216 60 A C 2.260 179.795 177.584 -0.081 0.000 1.176 60 A CA 1.491 53.503 52.037 -0.042 0.000 0.628 60 A CB -0.886 18.102 19.000 -0.020 0.000 0.816 60 A HN 0.298 nan 8.150 nan 0.000 0.444 61 V N -0.119 119.705 119.914 -0.150 0.000 2.407 61 V HA -0.194 3.926 4.120 0.000 0.000 0.248 61 V C 2.734 178.672 176.094 -0.260 0.000 1.055 61 V CA 2.056 64.216 62.300 -0.234 0.000 1.049 61 V CB -1.136 30.443 31.823 -0.406 0.000 0.662 61 V HN 0.617 nan 8.190 nan 0.000 0.455 62 G N -0.876 107.747 108.800 -0.296 0.000 2.394 62 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 62 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 62 G C 1.644 176.488 174.900 -0.094 0.000 1.165 62 G CA 0.885 45.835 45.100 -0.250 0.000 0.784 62 G HN 0.490 nan 8.290 nan 0.000 0.535 63 I N 0.112 120.656 120.570 -0.043 0.000 2.286 63 I HA 0.003 4.173 4.170 0.000 0.000 0.245 63 I C 2.529 178.675 176.117 0.048 0.000 1.104 63 I CA 0.765 62.084 61.300 0.033 0.000 1.397 63 I CB 0.018 38.032 38.000 0.022 0.000 1.072 63 I HN 0.134 nan 8.210 nan 0.000 0.417 64 I N 0.491 121.064 120.570 0.005 0.000 2.252 64 I HA -0.170 4.000 4.170 0.000 0.000 0.245 64 I C 2.416 178.545 176.117 0.020 0.000 1.102 64 I CA 1.546 62.850 61.300 0.006 0.000 1.385 64 I CB -0.738 37.254 38.000 -0.013 0.000 1.064 64 I HN 0.315 nan 8.210 nan 0.000 0.414 65 G N -0.929 107.879 108.800 0.013 0.000 2.551 65 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 65 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 65 G C 1.525 176.483 174.900 0.096 0.000 1.137 65 G CA 0.036 45.152 45.100 0.027 0.000 0.798 65 G HN 0.251 nan 8.290 nan 0.000 0.536 66 Y N 2.058 122.331 120.300 -0.044 0.000 2.220 66 Y HA 0.153 4.703 4.550 0.000 0.000 0.291 66 Y C 2.805 178.700 175.900 -0.010 0.000 1.129 66 Y CA 0.763 58.847 58.100 -0.027 0.000 1.161 66 Y CB -0.391 38.051 38.460 -0.030 0.000 0.997 66 Y HN 0.218 nan 8.280 nan 0.000 0.522 67 A N 0.171 123.024 122.820 0.056 0.000 1.902 67 A HA -0.154 4.167 4.320 0.000 0.000 0.217 67 A C 2.342 179.906 177.584 -0.034 0.000 1.181 67 A CA 1.887 53.904 52.037 -0.034 0.000 0.623 67 A CB -1.070 17.934 19.000 0.007 0.000 0.818 67 A HN 0.510 nan 8.150 nan 0.000 0.443 68 I N -0.816 119.758 120.570 0.006 0.000 2.202 68 I HA -0.241 3.929 4.170 0.000 0.000 0.242 68 I C 2.567 178.710 176.117 0.043 0.000 1.091 68 I CA 1.876 63.191 61.300 0.026 0.000 1.368 68 I CB -0.175 37.847 38.000 0.037 0.000 1.058 68 I HN 0.355 nan 8.210 nan 0.000 0.410 69 K N 1.143 121.554 120.400 0.019 0.000 2.062 69 K HA -0.099 4.221 4.320 0.000 0.000 0.205 69 K C 2.180 178.774 176.600 -0.010 0.000 1.051 69 K CA 1.034 57.328 56.287 0.012 0.000 0.941 69 K CB 0.018 32.520 32.500 0.002 0.000 0.719 69 K HN 0.205 nan 8.250 nan 0.000 0.440 70 L N 0.773 121.935 121.223 -0.101 0.000 2.046 70 L HA -0.158 4.182 4.340 0.000 0.000 0.208 70 L C 2.472 179.309 176.870 -0.055 0.000 1.077 70 L CA 1.152 55.904 54.840 -0.146 0.000 0.747 70 L CB -0.224 41.640 42.059 -0.325 0.000 0.896 70 L HN 0.311 nan 8.230 nan 0.000 0.432 71 I N -1.706 118.847 120.570 -0.029 0.000 3.059 71 I HA -0.212 3.958 4.170 0.000 0.000 0.270 71 I C 2.500 178.644 176.117 0.045 0.000 1.238 71 I CA 0.431 61.729 61.300 -0.004 0.000 1.478 71 I CB -0.163 37.822 38.000 -0.025 0.000 1.097 71 I HN 0.307 nan 8.210 nan 0.000 0.455 72 H N 1.482 120.536 119.070 -0.026 0.000 2.389 72 H HA -0.115 4.441 4.556 0.000 0.000 0.299 72 H C 2.116 177.443 175.328 -0.001 0.000 1.081 72 H CA 1.885 57.925 56.048 -0.012 0.000 1.345 72 H CB -0.008 29.745 29.762 -0.014 0.000 1.393 72 H HN 0.384 nan 8.280 nan 0.000 0.520 73 I N 0.742 121.409 120.570 0.163 0.000 2.226 73 I HA -0.182 3.988 4.170 0.000 0.000 0.245 73 I C -0.550 175.647 176.117 0.134 0.000 1.100 73 I CA 0.827 62.187 61.300 0.100 0.000 1.374 73 I CB -1.232 36.786 38.000 0.029 0.000 1.057 73 I HN 0.204 nan 8.210 nan 0.000 0.413 74 P HA -0.104 nan 4.420 nan 0.000 0.222 74 P C 1.767 179.140 177.300 0.121 0.000 1.147 74 P CA 1.338 64.534 63.100 0.160 0.000 0.790 74 P CB -0.020 31.730 31.700 0.083 0.000 0.780 75 I N -0.982 119.638 120.570 0.083 0.000 2.252 75 I HA -0.217 3.953 4.170 0.000 0.000 0.245 75 I C 2.544 178.710 176.117 0.083 0.000 1.102 75 I CA 1.180 62.505 61.300 0.041 0.000 1.385 75 I CB -0.302 37.669 38.000 -0.049 0.000 1.064 75 I HN -0.149 nan 8.210 nan 0.000 0.414 76 R N 0.415 120.994 120.500 0.132 0.000 2.092 76 R HA -0.190 4.151 4.340 0.000 0.000 0.231 76 R C 2.311 178.699 176.300 0.145 0.000 1.119 76 R CA 1.569 57.741 56.100 0.120 0.000 0.970 76 R CB -0.694 29.669 30.300 0.104 0.000 0.864 76 R HN 0.417 nan 8.270 nan 0.000 0.440 77 Y N -0.848 119.466 120.300 0.023 0.000 2.184 77 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 77 Y C 1.919 177.823 175.900 0.006 0.000 1.129 77 Y CA 1.013 59.120 58.100 0.012 0.000 1.144 77 Y CB 0.267 38.731 38.460 0.008 0.000 0.995 77 Y HN -0.093 nan 8.280 nan 0.000 0.513 78 V N 0.924 120.928 119.914 0.151 0.000 2.358 78 V HA -0.226 3.894 4.120 0.000 0.000 0.246 78 V C 0.716 176.837 176.094 0.044 0.000 1.047 78 V CA 1.306 63.628 62.300 0.036 0.000 1.035 78 V CB -0.185 31.640 31.823 0.003 0.000 0.658 78 V HN 0.161 nan 8.190 nan 0.000 0.452 79 I N 0.023 120.627 120.570 0.058 0.000 2.339 79 I HA 0.300 4.470 4.170 0.000 0.000 0.290 79 I C 0.053 176.203 176.117 0.055 0.000 0.994 79 I CA -0.226 61.099 61.300 0.041 0.000 1.191 79 I CB 1.796 39.812 38.000 0.027 0.000 1.343 79 I HN -0.061 nan 8.210 nan 0.000 0.458 80 V N 0.000 119.942 119.914 0.046 0.000 2.409 80 V HA 0.000 4.120 4.120 0.000 0.000 0.244 80 V CA 0.000 62.328 62.300 0.047 0.000 1.235 80 V CB 0.000 31.846 31.823 0.039 0.000 1.184 80 V HN 0.000 nan 8.190 nan 0.000 0.556