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 1y3d_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTM EYRIDRVALF DATA SEQUENCE VDRLDNIAQV PRVG 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.247 176.300 -0.088 0.000 1.140 20 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 20 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 21 K N 1.842 122.166 120.400 -0.127 0.000 2.339 21 K HA 0.573 4.892 4.320 -0.000 0.000 0.286 21 K C 0.423 176.760 176.600 -0.438 0.000 1.050 21 K CA 0.754 56.853 56.287 -0.313 0.000 0.956 21 K CB 0.630 32.909 32.500 -0.367 0.000 0.990 21 K HN 0.761 nan 8.250 nan 0.000 0.475 22 T N 0.200 114.446 114.554 -0.512 0.000 3.058 22 T HA 0.224 4.574 4.350 -0.000 0.000 0.278 22 T C -0.263 174.136 174.700 -0.502 0.000 0.974 22 T CA -0.470 61.380 62.100 -0.417 0.000 0.893 22 T CB 0.166 68.973 68.868 -0.101 0.000 1.138 22 T HN 0.556 nan 8.240 nan 0.000 0.529 23 E N 0.270 120.017 120.200 -0.755 0.000 2.356 23 E HA 0.298 4.648 4.350 -0.000 0.000 0.275 23 E C -1.403 174.894 176.600 -0.505 0.000 0.904 23 E CA -0.814 55.377 56.400 -0.349 0.000 0.757 23 E CB 1.747 31.371 29.700 -0.127 0.000 1.232 23 E HN 0.350 nan 8.360 nan 0.000 0.442 24 W N 3.190 124.507 121.300 0.028 0.000 1.950 24 W HA 0.196 4.856 4.660 -0.000 0.000 0.289 24 W C -2.141 174.392 176.519 0.024 0.000 0.883 24 W CA -1.447 55.911 57.345 0.022 0.000 2.031 24 W CB 1.103 30.574 29.460 0.018 0.000 2.266 24 W HN 0.450 nan 8.180 nan 0.000 0.400 25 P HA -0.220 nan 4.420 nan 0.000 0.222 25 P C 1.428 178.791 177.300 0.104 0.000 1.147 25 P CA 1.712 64.876 63.100 0.107 0.000 0.790 25 P CB 0.162 31.893 31.700 0.052 0.000 0.780 26 E N 0.620 120.889 120.200 0.115 0.000 2.418 26 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 26 E C 1.767 178.428 176.600 0.102 0.000 1.026 26 E CA 0.580 57.038 56.400 0.095 0.000 0.862 26 E CB -1.005 28.749 29.700 0.090 0.000 0.799 26 E HN 0.332 nan 8.360 nan 0.000 0.518 27 L N 1.179 122.483 121.223 0.135 0.000 2.509 27 L HA 0.103 4.443 4.340 -0.000 0.000 0.222 27 L C 0.691 177.604 176.870 0.072 0.000 1.123 27 L CA -0.179 54.718 54.840 0.095 0.000 0.856 27 L CB 0.273 42.388 42.059 0.092 0.000 0.985 27 L HN -0.119 nan 8.230 nan 0.000 0.456 28 V N 1.112 121.074 119.914 0.080 0.000 2.599 28 V HA 0.157 4.277 4.120 -0.000 0.000 0.300 28 V C 1.410 177.532 176.094 0.047 0.000 1.034 28 V CA 1.213 63.551 62.300 0.065 0.000 1.115 28 V CB 0.397 32.258 31.823 0.064 0.000 0.934 28 V HN 0.640 nan 8.190 nan 0.000 0.485 29 G N 3.706 112.530 108.800 0.039 0.000 2.225 29 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 29 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 29 G C 0.334 175.248 174.900 0.023 0.000 0.988 29 G CA 0.004 45.121 45.100 0.029 0.000 0.625 29 G HN 0.544 nan 8.290 nan 0.000 0.527 30 K N 1.470 121.885 120.400 0.024 0.000 2.107 30 K HA 0.558 4.878 4.320 -0.000 0.000 0.251 30 K C 1.165 177.768 176.600 0.005 0.000 1.012 30 K CA 0.252 56.547 56.287 0.014 0.000 0.920 30 K CB 0.912 33.420 32.500 0.013 0.000 1.033 30 K HN 0.683 nan 8.250 nan 0.000 0.478 31 S N -0.684 115.015 115.700 -0.002 0.000 2.573 31 S HA -0.024 4.446 4.470 -0.000 0.000 0.277 31 S C 1.354 175.941 174.600 -0.021 0.000 1.346 31 S CA -0.524 57.670 58.200 -0.010 0.000 1.034 31 S CB 0.873 64.066 63.200 -0.012 0.000 0.879 31 S HN 0.384 nan 8.310 nan 0.000 0.528 32 V N 1.940 121.838 119.914 -0.026 0.000 2.469 32 V HA -0.175 3.945 4.120 -0.000 0.000 0.251 32 V C 2.241 178.301 176.094 -0.056 0.000 1.064 32 V CA 2.516 64.790 62.300 -0.045 0.000 1.066 32 V CB -1.065 30.730 31.823 -0.046 0.000 0.667 32 V HN 0.966 nan 8.190 nan 0.000 0.461 33 E N 0.057 120.230 120.200 -0.044 0.000 2.047 33 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 33 E C 2.192 178.762 176.600 -0.050 0.000 0.987 33 E CA 1.687 58.060 56.400 -0.046 0.000 0.799 33 E CB -0.275 29.405 29.700 -0.033 0.000 0.752 33 E HN 0.782 nan 8.360 nan 0.000 0.449 34 E N 0.197 120.373 120.200 -0.040 0.000 2.072 34 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 34 E C 1.986 178.550 176.600 -0.061 0.000 0.985 34 E CA 0.920 57.297 56.400 -0.038 0.000 0.801 34 E CB -0.098 29.590 29.700 -0.020 0.000 0.750 34 E HN 0.243 nan 8.360 nan 0.000 0.452 35 A N 1.501 124.278 122.820 -0.072 0.000 1.883 35 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 35 A C 2.045 179.518 177.584 -0.185 0.000 1.186 35 A CA 1.932 53.896 52.037 -0.123 0.000 0.624 35 A CB -0.457 18.477 19.000 -0.109 0.000 0.822 35 A HN 0.173 nan 8.150 nan 0.000 0.444 36 K N -0.466 119.844 120.400 -0.150 0.000 2.063 36 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 36 K C 2.254 178.767 176.600 -0.144 0.000 1.048 36 K CA 1.709 57.900 56.287 -0.160 0.000 0.928 36 K CB -0.177 32.253 32.500 -0.117 0.000 0.713 36 K HN 0.548 nan 8.250 nan 0.000 0.442 37 K N 1.096 121.434 120.400 -0.103 0.000 2.026 37 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 37 K C 2.001 178.552 176.600 -0.082 0.000 1.048 37 K CA 1.278 57.519 56.287 -0.076 0.000 0.929 37 K CB 0.007 32.477 32.500 -0.050 0.000 0.713 37 K HN -0.075 nan 8.250 nan 0.000 0.439 38 V N 1.542 121.399 119.914 -0.095 0.000 2.295 38 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 38 V C 2.305 178.310 176.094 -0.148 0.000 1.049 38 V CA 1.804 64.058 62.300 -0.076 0.000 1.024 38 V CB -0.330 31.465 31.823 -0.047 0.000 0.648 38 V HN 0.320 nan 8.190 nan 0.000 0.447 39 I N -0.498 119.858 120.570 -0.357 0.000 2.286 39 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 39 I C 2.182 178.163 176.117 -0.228 0.000 1.115 39 I CA 1.540 62.507 61.300 -0.554 0.000 1.392 39 I CB -0.232 37.286 38.000 -0.803 0.000 1.065 39 I HN 0.244 nan 8.210 nan 0.000 0.418 40 L N -0.221 120.906 121.223 -0.159 0.000 2.291 40 L HA -0.171 4.169 4.340 -0.000 0.000 0.214 40 L C 2.450 179.303 176.870 -0.028 0.000 1.120 40 L CA 0.924 55.714 54.840 -0.083 0.000 0.799 40 L CB -0.459 41.553 42.059 -0.077 0.000 0.925 40 L HN 0.333 nan 8.230 nan 0.000 0.446 41 Q N -0.311 119.481 119.800 -0.013 0.000 2.123 41 Q HA -0.159 4.181 4.340 -0.000 0.000 0.199 41 Q C 1.425 177.463 176.000 0.064 0.000 0.966 41 Q CA 1.191 57.009 55.803 0.024 0.000 0.845 41 Q CB 0.070 28.827 28.738 0.032 0.000 0.907 41 Q HN 0.464 nan 8.270 nan 0.000 0.439 42 D N 0.351 120.820 120.400 0.116 0.000 2.213 42 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 42 D C 0.545 176.949 176.300 0.174 0.000 0.961 42 D CA 1.016 55.136 54.000 0.200 0.000 0.853 42 D CB 0.284 41.347 40.800 0.439 0.000 0.967 42 D HN -0.014 nan 8.370 nan 0.000 0.496 43 K N 0.260 120.737 120.400 0.128 0.000 2.992 43 K HA 0.190 4.510 4.320 -0.000 0.000 0.178 43 K C -2.335 174.282 176.600 0.028 0.000 1.122 43 K CA -1.310 55.036 56.287 0.100 0.000 0.926 43 K CB 1.763 34.360 32.500 0.162 0.000 1.121 43 K HN -0.284 nan 8.250 nan 0.000 0.610 44 P HA -0.138 nan 4.420 nan 0.000 0.219 44 P C 0.619 177.912 177.300 -0.011 0.000 1.146 44 P CA 0.940 64.039 63.100 -0.002 0.000 0.808 44 P CB 0.283 31.986 31.700 0.005 0.000 0.779 45 A N -1.027 121.792 122.820 -0.002 0.000 2.251 45 A HA 0.431 4.751 4.320 -0.000 0.000 0.209 45 A C 1.094 178.667 177.584 -0.018 0.000 1.187 45 A CA 0.060 52.092 52.037 -0.008 0.000 0.823 45 A CB -0.997 18.003 19.000 0.000 0.000 0.846 45 A HN 0.200 nan 8.150 nan 0.000 0.486 46 A N 0.209 123.014 122.820 -0.026 0.000 2.540 46 A HA 0.280 4.600 4.320 -0.000 0.000 0.239 46 A C 0.276 177.824 177.584 -0.060 0.000 1.061 46 A CA 0.221 52.230 52.037 -0.046 0.000 0.758 46 A CB -0.060 18.892 19.000 -0.080 0.000 0.991 46 A HN 0.559 nan 8.150 nan 0.000 0.502 47 Q N 1.668 121.431 119.800 -0.062 0.000 2.421 47 Q HA 0.410 4.750 4.340 -0.000 0.000 0.242 47 Q C -0.884 175.063 176.000 -0.088 0.000 1.024 47 Q CA 0.067 55.830 55.803 -0.067 0.000 0.891 47 Q CB 0.974 29.679 28.738 -0.056 0.000 1.222 47 Q HN 0.703 nan 8.270 nan 0.000 0.483 48 I N 3.623 124.134 120.570 -0.100 0.000 2.353 48 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 48 I C -0.202 175.841 176.117 -0.124 0.000 0.992 48 I CA -0.618 60.606 61.300 -0.127 0.000 1.268 48 I CB 1.120 39.034 38.000 -0.142 0.000 1.387 48 I HN 0.500 nan 8.210 nan 0.000 0.478 49 I N 6.482 126.961 120.570 -0.152 0.000 2.545 49 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 49 I C -1.173 174.813 176.117 -0.220 0.000 1.040 49 I CA -0.660 60.544 61.300 -0.159 0.000 1.068 49 I CB 1.964 39.878 38.000 -0.143 0.000 1.251 49 I HN 0.163 nan 8.210 nan 0.000 0.424 50 V N 7.881 127.683 119.914 -0.188 0.000 2.398 50 V HA 0.518 4.638 4.120 -0.000 0.000 0.286 50 V C -0.126 175.846 176.094 -0.204 0.000 1.026 50 V CA -0.384 61.791 62.300 -0.208 0.000 0.868 50 V CB 1.373 33.116 31.823 -0.133 0.000 0.982 50 V HN 0.534 nan 8.190 nan 0.000 0.443 51 L N 5.844 126.892 121.223 -0.292 0.000 2.350 51 L HA 0.616 4.956 4.340 -0.000 0.000 0.260 51 L C -2.667 174.203 176.870 0.001 0.000 1.015 51 L CA -2.182 52.559 54.840 -0.164 0.000 0.821 51 L CB 2.993 44.910 42.059 -0.238 0.000 1.370 51 L HN 0.387 nan 8.230 nan 0.000 0.416 52 P HA 0.075 nan 4.420 nan 0.000 0.276 52 P C -0.334 177.137 177.300 0.285 0.000 1.230 52 P CA -0.122 63.065 63.100 0.145 0.000 0.776 52 P CB 1.021 32.774 31.700 0.089 0.000 0.888 53 V N 3.441 123.502 119.914 0.245 0.000 2.999 53 V HA 0.293 4.413 4.120 -0.000 0.000 0.307 53 V C 1.449 177.579 176.094 0.060 0.000 1.084 53 V CA 1.733 64.133 62.300 0.167 0.000 1.155 53 V CB -0.178 31.709 31.823 0.107 0.000 0.975 53 V HN 0.986 nan 8.190 nan 0.000 0.490 54 G N 3.398 112.181 108.800 -0.028 0.000 2.143 54 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 54 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 54 G C 0.177 175.075 174.900 -0.002 0.000 0.991 54 G CA 0.634 45.720 45.100 -0.024 0.000 0.689 54 G HN 1.513 nan 8.290 nan 0.000 0.522 55 T N -1.833 112.730 114.554 0.015 0.000 2.937 55 T HA 0.798 5.148 4.350 -0.000 0.000 0.283 55 T C 0.240 174.947 174.700 0.011 0.000 1.012 55 T CA -1.126 60.997 62.100 0.039 0.000 0.997 55 T CB 2.377 71.306 68.868 0.101 0.000 1.136 55 T HN 0.253 nan 8.240 nan 0.000 0.551 56 I N 2.156 122.743 120.570 0.028 0.000 2.392 56 I HA 0.551 4.721 4.170 -0.000 0.000 0.295 56 I C 0.241 176.392 176.117 0.056 0.000 0.985 56 I CA -0.726 60.585 61.300 0.020 0.000 1.221 56 I CB 1.445 39.453 38.000 0.014 0.000 1.366 56 I HN 0.789 nan 8.210 nan 0.000 0.467 57 V N 1.991 121.943 119.914 0.063 0.000 3.102 57 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 57 V C 0.146 176.286 176.094 0.076 0.000 1.135 57 V CA -0.863 61.497 62.300 0.100 0.000 1.022 57 V CB 1.440 33.381 31.823 0.197 0.000 1.056 57 V HN 0.843 nan 8.190 nan 0.000 0.436 58 T N 0.200 114.798 114.554 0.074 0.000 2.937 58 T HA 0.238 4.588 4.350 -0.000 0.000 0.316 58 T C 0.424 175.167 174.700 0.073 0.000 1.079 58 T CA -0.165 61.972 62.100 0.061 0.000 1.131 58 T CB 0.346 69.246 68.868 0.052 0.000 1.000 58 T HN 0.686 nan 8.240 nan 0.000 0.549 59 M N 2.004 121.643 119.600 0.064 0.000 2.756 59 M HA 0.189 4.669 4.480 -0.000 0.000 0.320 59 M C 0.673 177.028 176.300 0.091 0.000 1.245 59 M CA -0.340 55.006 55.300 0.076 0.000 0.972 59 M CB -0.514 32.120 32.600 0.056 0.000 1.327 59 M HN 0.852 nan 8.290 nan 0.000 0.505 60 E N 0.455 120.709 120.200 0.090 0.000 2.345 60 E HA 0.084 4.434 4.350 -0.000 0.000 0.259 60 E C -1.607 175.089 176.600 0.161 0.000 1.117 60 E CA -0.244 56.220 56.400 0.107 0.000 0.913 60 E CB 1.356 31.098 29.700 0.071 0.000 1.057 60 E HN 0.249 nan 8.360 nan 0.000 0.432 61 Y N 1.306 121.624 120.300 0.031 0.000 2.328 61 Y HA 0.408 4.958 4.550 0.000 0.000 0.333 61 Y C -0.681 175.238 175.900 0.032 0.000 0.958 61 Y CA -0.726 57.395 58.100 0.035 0.000 1.167 61 Y CB 1.134 39.613 38.460 0.031 0.000 1.151 61 Y HN 0.434 nan 8.280 nan 0.000 0.470 62 R N 6.682 126.955 120.500 -0.378 0.000 2.388 62 R HA 0.255 4.595 4.340 -0.000 0.000 0.314 62 R C 0.445 176.504 176.300 -0.401 0.000 0.959 62 R CA -0.610 55.336 56.100 -0.256 0.000 0.851 62 R CB 1.578 31.796 30.300 -0.136 0.000 1.168 62 R HN 0.865 nan 8.270 nan 0.000 0.472 63 I N 1.706 122.104 120.570 -0.287 0.000 2.567 63 I HA -0.215 3.955 4.170 -0.000 0.000 0.257 63 I C 0.863 176.918 176.117 -0.104 0.000 1.184 63 I CA 1.672 62.852 61.300 -0.200 0.000 1.451 63 I CB 0.161 38.149 38.000 -0.020 0.000 1.089 63 I HN 0.578 nan 8.210 nan 0.000 0.441 64 D N -0.037 120.310 120.400 -0.088 0.000 2.354 64 D HA 0.012 4.652 4.640 -0.000 0.000 0.209 64 D C 0.960 177.226 176.300 -0.057 0.000 1.015 64 D CA 0.201 54.172 54.000 -0.049 0.000 0.867 64 D CB 0.025 40.803 40.800 -0.037 0.000 0.933 64 D HN 0.296 nan 8.370 nan 0.000 0.520 65 R N 0.810 121.257 120.500 -0.089 0.000 2.428 65 R HA 0.425 4.765 4.340 -0.000 0.000 0.294 65 R C -1.204 175.056 176.300 -0.066 0.000 1.000 65 R CA -0.335 55.715 56.100 -0.084 0.000 0.960 65 R CB 1.323 31.567 30.300 -0.095 0.000 1.076 65 R HN -0.292 nan 8.270 nan 0.000 0.475 66 V N 3.777 123.643 119.914 -0.079 0.000 2.409 66 V HA 0.442 4.562 4.120 -0.000 0.000 0.290 66 V C -0.264 175.756 176.094 -0.123 0.000 1.017 66 V CA -0.902 61.352 62.300 -0.077 0.000 0.841 66 V CB 1.324 33.055 31.823 -0.154 0.000 1.003 66 V HN 0.962 nan 8.190 nan 0.000 0.426 67 A N 6.289 129.045 122.820 -0.107 0.000 2.363 67 A HA 0.808 5.128 4.320 -0.000 0.000 0.270 67 A C -0.500 176.906 177.584 -0.298 0.000 1.121 67 A CA -0.262 51.618 52.037 -0.262 0.000 0.800 67 A CB 0.349 19.160 19.000 -0.315 0.000 1.052 67 A HN 0.820 nan 8.150 nan 0.000 0.493 68 L N 2.628 123.614 121.223 -0.396 0.000 2.298 68 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 68 L C -1.284 175.353 176.870 -0.389 0.000 1.013 68 L CA -0.244 54.435 54.840 -0.268 0.000 0.824 68 L CB 1.094 43.043 42.059 -0.183 0.000 1.221 68 L HN 0.636 nan 8.230 nan 0.000 0.418 69 F N 3.475 123.422 119.950 -0.006 0.000 2.404 69 F HA 0.399 4.926 4.527 0.000 0.000 0.358 69 F C 0.462 176.261 175.800 -0.002 0.000 1.120 69 F CA -0.674 57.326 58.000 -0.000 0.000 1.144 69 F CB 1.423 40.429 39.000 0.009 0.000 1.133 69 F HN 0.145 nan 8.300 nan 0.000 0.495 70 V N 0.260 120.250 119.914 0.126 0.000 2.769 70 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 70 V C -0.385 175.756 176.094 0.079 0.000 1.058 70 V CA -1.061 61.284 62.300 0.075 0.000 0.952 70 V CB 1.636 33.472 31.823 0.021 0.000 1.019 70 V HN 0.625 nan 8.190 nan 0.000 0.445 71 D N 2.961 123.394 120.400 0.056 0.000 2.414 71 D HA 0.146 4.786 4.640 -0.000 0.000 0.259 71 D C 1.236 177.554 176.300 0.030 0.000 1.269 71 D CA -0.273 53.753 54.000 0.043 0.000 1.028 71 D CB 0.424 41.245 40.800 0.035 0.000 1.093 71 D HN 0.737 nan 8.370 nan 0.000 0.545 72 R N -0.466 120.048 120.500 0.024 0.000 2.285 72 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 72 R C 1.139 177.446 176.300 0.012 0.000 1.068 72 R CA 0.790 56.900 56.100 0.017 0.000 1.004 72 R CB -0.654 29.654 30.300 0.015 0.000 0.873 72 R HN 0.452 nan 8.270 nan 0.000 0.467 73 L N 0.628 121.859 121.223 0.012 0.000 2.607 73 L HA 0.180 4.520 4.340 -0.000 0.000 0.228 73 L C -0.261 176.612 176.870 0.005 0.000 1.123 73 L CA -0.086 54.758 54.840 0.008 0.000 0.890 73 L CB -0.088 41.977 42.059 0.008 0.000 1.103 73 L HN 0.096 nan 8.230 nan 0.000 0.468 74 D N 0.579 120.983 120.400 0.006 0.000 2.907 74 D HA -0.153 4.487 4.640 -0.000 0.000 0.226 74 D C -0.213 176.087 176.300 0.001 0.000 1.141 74 D CA 0.611 54.611 54.000 0.000 0.000 0.779 74 D CB -0.762 40.033 40.800 -0.008 0.000 1.095 74 D HN 0.266 nan 8.370 nan 0.000 0.430 75 N N 0.249 118.956 118.700 0.010 0.000 2.466 75 N HA 0.316 5.056 4.740 -0.000 0.000 0.294 75 N C 0.558 176.083 175.510 0.025 0.000 1.129 75 N CA -0.544 52.514 53.050 0.013 0.000 0.931 75 N CB 0.815 39.312 38.487 0.016 0.000 1.193 75 N HN 0.030 nan 8.380 nan 0.000 0.500 76 I N 1.214 121.799 120.570 0.026 0.000 2.618 76 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 76 I C 1.168 177.322 176.117 0.062 0.000 1.146 76 I CA 0.218 61.546 61.300 0.046 0.000 1.425 76 I CB 0.158 38.183 38.000 0.041 0.000 1.383 76 I HN 0.606 nan 8.210 nan 0.000 0.562 77 A N 6.012 128.886 122.820 0.089 0.000 2.508 77 A HA 0.245 4.565 4.320 -0.000 0.000 0.250 77 A C 0.484 178.115 177.584 0.078 0.000 1.208 77 A CA -0.065 52.017 52.037 0.076 0.000 0.960 77 A CB 0.362 19.405 19.000 0.072 0.000 1.099 77 A HN 0.766 nan 8.150 nan 0.000 0.542 78 Q N -0.406 119.462 119.800 0.113 0.000 2.391 78 Q HA 0.500 4.840 4.340 -0.000 0.000 0.279 78 Q C -1.630 174.452 176.000 0.136 0.000 1.028 78 Q CA -0.603 55.261 55.803 0.102 0.000 0.836 78 Q CB 2.234 31.029 28.738 0.096 0.000 1.414 78 Q HN 0.038 nan 8.270 nan 0.000 0.397 79 V N 4.499 124.484 119.914 0.119 0.000 2.458 79 V HA 0.135 4.255 4.120 -0.000 0.000 0.287 79 V C -2.092 174.125 176.094 0.205 0.000 1.009 79 V CA -0.591 61.797 62.300 0.148 0.000 1.091 79 V CB 0.198 32.092 31.823 0.117 0.000 0.960 79 V HN 0.696 nan 8.190 nan 0.000 0.476 80 P HA 0.357 nan 4.420 nan 0.000 0.271 80 P C -0.529 177.027 177.300 0.425 0.000 1.216 80 P CA -0.206 63.058 63.100 0.273 0.000 0.776 80 P CB 0.505 32.308 31.700 0.171 0.000 0.881 81 R N 0.713 121.431 120.500 0.363 0.000 2.764 81 R HA 0.666 5.006 4.340 -0.000 0.000 0.270 81 R C -0.805 175.693 176.300 0.329 0.000 1.014 81 R CA -1.252 55.075 56.100 0.378 0.000 0.904 81 R CB 0.654 31.089 30.300 0.225 0.000 1.236 81 R HN 0.204 nan 8.270 nan 0.000 0.466 82 V N -0.325 119.778 119.914 0.315 0.000 2.843 82 V HA 0.783 4.903 4.120 -0.000 0.000 0.305 82 V C 0.559 176.659 176.094 0.011 0.000 1.065 82 V CA 0.993 63.386 62.300 0.156 0.000 1.116 82 V CB 0.164 32.070 31.823 0.139 0.000 0.968 82 V HN 1.276 nan 8.190 nan 0.000 0.487 83 G N 0.000 108.681 108.800 -0.199 0.000 5.446 83 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 83 G CA 0.000 44.809 45.100 -0.486 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925