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 1r5u_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 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.421 55.300 0.201 0.000 0.988 1 M CB 0.000 32.743 32.600 0.239 0.000 1.302 2 I N 1.778 122.372 120.570 0.041 0.000 3.378 2 I HA -0.220 3.950 4.170 0.000 0.000 0.126 2 I C -0.072 175.696 176.117 -0.581 0.000 0.955 2 I CA 0.984 62.184 61.300 -0.166 0.000 2.755 2 I CB -0.073 37.869 38.000 -0.096 0.000 1.039 2 I HN 0.426 nan 8.210 nan 0.000 0.345 3 V N 8.134 127.586 119.914 -0.769 0.000 2.475 3 V HA 0.012 4.132 4.120 0.000 0.000 0.292 3 V C -1.701 174.104 176.094 -0.481 0.000 1.003 3 V CA -0.846 60.925 62.300 -0.882 0.000 1.120 3 V CB -0.166 31.371 31.823 -0.477 0.000 0.937 3 V HN 0.569 nan 8.190 nan 0.000 0.476 4 P HA 0.015 nan 4.420 nan 0.000 0.260 4 P C -0.251 176.905 177.300 -0.239 0.000 1.172 4 P CA 0.128 63.034 63.100 -0.324 0.000 0.760 4 P CB 0.221 31.646 31.700 -0.458 0.000 0.773 5 V N 6.238 126.057 119.914 -0.158 0.000 2.479 5 V HA 0.138 4.258 4.120 0.000 0.000 0.281 5 V C 0.795 176.816 176.094 -0.122 0.000 1.031 5 V CA -0.017 62.219 62.300 -0.107 0.000 1.038 5 V CB -0.949 30.837 31.823 -0.062 0.000 0.981 5 V HN 0.672 nan 8.190 nan 0.000 0.478 6 R N 1.679 122.108 120.500 -0.118 0.000 1.041 6 R HA -0.155 4.185 4.340 0.000 0.000 0.426 6 R C -0.143 176.030 176.300 -0.212 0.000 1.363 6 R CA 0.391 56.419 56.100 -0.119 0.000 1.277 6 R CB -0.888 29.372 30.300 -0.067 0.000 3.597 6 R HN 1.008 nan 8.270 nan 0.000 0.505 7 C N 5.170 124.361 119.300 -0.182 0.000 2.482 7 C HA 0.318 4.778 4.460 0.000 0.000 0.378 7 C C 1.972 176.882 174.990 -0.132 0.000 1.284 7 C CA -0.472 58.403 59.018 -0.240 0.000 1.826 7 C CB -1.117 26.545 27.740 -0.130 0.000 2.473 7 C HN 0.650 nan 8.230 nan 0.000 0.562 8 F N 3.598 123.541 119.950 -0.010 0.000 2.050 8 F HA -0.276 4.251 4.527 0.000 0.000 0.294 8 F C 2.732 178.530 175.800 -0.003 0.000 1.113 8 F CA 2.121 60.117 58.000 -0.006 0.000 1.225 8 F CB -0.911 38.089 39.000 -0.000 0.000 0.953 8 F HN 0.708 nan 8.300 nan 0.000 0.501 9 S N 0.004 115.827 115.700 0.206 0.000 2.444 9 S HA -0.314 4.156 4.470 0.000 0.000 0.225 9 S C 2.024 176.655 174.600 0.052 0.000 1.042 9 S CA 1.893 60.159 58.200 0.111 0.000 1.132 9 S CB -0.994 62.258 63.200 0.087 0.000 1.099 9 S HN 0.673 nan 8.310 nan 0.000 0.417 10 C N -0.259 119.050 119.300 0.016 0.000 2.674 10 C HA 0.679 5.139 4.460 0.000 0.000 0.276 10 C C 1.912 176.897 174.990 -0.008 0.000 1.300 10 C CA 0.013 59.028 59.018 -0.005 0.000 1.732 10 C CB -0.479 27.243 27.740 -0.030 0.000 2.076 10 C HN 0.859 nan 8.230 nan 0.000 0.548 11 G N 0.701 109.492 108.800 -0.014 0.000 2.176 11 G HA2 -0.207 3.753 3.960 0.000 0.000 0.232 11 G HA3 -0.207 3.753 3.960 0.000 0.000 0.232 11 G C 0.026 174.908 174.900 -0.030 0.000 0.986 11 G CA 0.211 45.300 45.100 -0.018 0.000 0.643 11 G HN 0.728 nan 8.290 nan 0.000 0.522 12 K N 1.612 121.989 120.400 -0.038 0.000 2.402 12 K HA 0.404 4.724 4.320 0.000 0.000 0.285 12 K C 1.062 177.635 176.600 -0.045 0.000 1.054 12 K CA -0.353 55.912 56.287 -0.036 0.000 1.001 12 K CB 0.433 32.911 32.500 -0.036 0.000 0.946 12 K HN 0.093 nan 8.250 nan 0.000 0.473 13 V N 5.194 125.087 119.914 -0.035 0.000 2.726 13 V HA -0.130 3.990 4.120 0.000 0.000 0.304 13 V C 1.101 177.171 176.094 -0.040 0.000 1.115 13 V CA 0.477 62.754 62.300 -0.038 0.000 1.264 13 V CB 0.941 32.751 31.823 -0.021 0.000 0.867 13 V HN 0.699 nan 8.190 nan 0.000 0.498 14 V N 3.377 123.258 119.914 -0.056 0.000 3.408 14 V HA 0.169 4.289 4.120 0.000 0.000 0.263 14 V C 2.048 178.131 176.094 -0.019 0.000 1.503 14 V CA 0.828 63.101 62.300 -0.044 0.000 1.046 14 V CB 0.353 32.125 31.823 -0.085 0.000 0.851 14 V HN 0.945 nan 8.190 nan 0.000 0.435 15 G N 1.478 110.253 108.800 -0.043 0.000 2.535 15 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 15 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 15 G C 0.849 175.772 174.900 0.038 0.000 1.122 15 G CA 1.164 46.249 45.100 -0.024 0.000 0.769 15 G HN 0.691 nan 8.290 nan 0.000 0.549 16 D N -0.654 119.769 120.400 0.038 0.000 2.491 16 D HA 0.144 4.784 4.640 0.000 0.000 0.228 16 D C 1.025 177.370 176.300 0.074 0.000 1.183 16 D CA -0.188 53.844 54.000 0.054 0.000 0.827 16 D CB 0.101 40.919 40.800 0.030 0.000 0.989 16 D HN 0.266 nan 8.370 nan 0.000 0.494 17 K N -0.914 119.553 120.400 0.111 0.000 2.553 17 K HA 0.094 4.414 4.320 0.000 0.000 0.205 17 K C 0.943 177.651 176.600 0.180 0.000 1.168 17 K CA -0.606 55.750 56.287 0.115 0.000 1.043 17 K CB 0.544 33.092 32.500 0.080 0.000 0.967 17 K HN 0.069 nan 8.250 nan 0.000 0.585 18 W N 2.796 124.123 121.300 0.045 0.000 2.380 18 W HA -0.131 4.529 4.660 0.000 0.000 0.317 18 W C 1.137 177.744 176.519 0.148 0.000 1.196 18 W CA 1.740 59.140 57.345 0.091 0.000 1.307 18 W CB 0.232 29.733 29.460 0.069 0.000 1.157 18 W HN 0.081 nan 8.180 nan 0.000 0.483 19 E N 0.356 120.643 120.200 0.144 0.000 2.058 19 E HA -0.192 4.158 4.350 0.000 0.000 0.194 19 E C 2.212 178.783 176.600 -0.047 0.000 0.997 19 E CA 1.903 58.316 56.400 0.022 0.000 0.801 19 E CB -0.526 29.232 29.700 0.098 0.000 0.746 19 E HN 0.144 nan 8.360 nan 0.000 0.450 20 S N 0.839 116.542 115.700 0.006 0.000 2.359 20 S HA -0.245 4.226 4.470 0.000 0.000 0.223 20 S C 1.794 176.364 174.600 -0.050 0.000 1.039 20 S CA 1.621 59.816 58.200 -0.009 0.000 1.042 20 S CB -0.643 62.574 63.200 0.027 0.000 0.915 20 S HN 0.368 nan 8.310 nan 0.000 0.439 21 Y N 1.931 122.119 120.300 -0.187 0.000 2.081 21 Y HA -0.228 4.322 4.550 0.000 0.000 0.280 21 Y C 2.131 177.837 175.900 -0.323 0.000 1.163 21 Y CA 1.456 59.403 58.100 -0.255 0.000 1.135 21 Y CB -0.719 37.538 38.460 -0.337 0.000 0.970 21 Y HN 0.098 nan 8.280 nan 0.000 0.498 22 L N 1.094 122.072 121.223 -0.408 0.000 1.990 22 L HA -0.312 4.028 4.340 0.000 0.000 0.213 22 L C 2.272 178.959 176.870 -0.304 0.000 1.072 22 L CA 2.032 56.618 54.840 -0.423 0.000 0.755 22 L CB -1.241 40.605 42.059 -0.355 0.000 0.889 22 L HN 0.331 nan 8.230 nan 0.000 0.432 23 N N -0.399 118.176 118.700 -0.208 0.000 2.018 23 N HA -0.200 4.540 4.740 0.000 0.000 0.196 23 N C 1.928 177.333 175.510 -0.175 0.000 1.043 23 N CA 1.569 54.531 53.050 -0.147 0.000 0.856 23 N CB -0.487 37.944 38.487 -0.094 0.000 1.042 23 N HN 0.310 nan 8.380 nan 0.000 0.423 24 L N 0.936 122.036 121.223 -0.204 0.000 2.197 24 L HA -0.206 4.134 4.340 0.000 0.000 0.215 24 L C 2.181 178.904 176.870 -0.245 0.000 1.095 24 L CA 0.870 55.587 54.840 -0.205 0.000 0.764 24 L CB -0.443 41.486 42.059 -0.217 0.000 0.897 24 L HN 0.190 nan 8.230 nan 0.000 0.436 25 L N -1.263 119.761 121.223 -0.333 0.000 2.056 25 L HA -0.157 4.183 4.340 0.000 0.000 0.202 25 L C 2.618 179.379 176.870 -0.181 0.000 1.086 25 L CA 1.025 55.688 54.840 -0.294 0.000 0.758 25 L CB -0.825 41.005 42.059 -0.381 0.000 0.912 25 L HN 0.266 nan 8.230 nan 0.000 0.446 26 Q N 0.437 120.140 119.800 -0.161 0.000 1.956 26 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 26 Q C 2.061 178.010 176.000 -0.084 0.000 0.998 26 Q CA 2.182 57.922 55.803 -0.105 0.000 0.855 26 Q CB -0.005 28.680 28.738 -0.089 0.000 0.928 26 Q HN 0.453 nan 8.270 nan 0.000 0.418 27 E N 0.095 120.246 120.200 -0.083 0.000 2.030 27 E HA -0.118 4.232 4.350 0.000 0.000 0.189 27 E C 1.656 178.217 176.600 -0.065 0.000 0.974 27 E CA 1.109 57.471 56.400 -0.064 0.000 0.807 27 E CB -0.092 29.576 29.700 -0.055 0.000 0.771 27 E HN 0.441 nan 8.360 nan 0.000 0.451 28 D N 1.179 121.533 120.400 -0.077 0.000 2.411 28 D HA -0.085 4.555 4.640 0.000 0.000 0.226 28 D C -0.456 175.801 176.300 -0.071 0.000 0.988 28 D CA 0.446 54.403 54.000 -0.071 0.000 0.938 28 D CB -0.213 40.539 40.800 -0.079 0.000 0.883 28 D HN 0.159 nan 8.370 nan 0.000 0.525 29 E N -0.241 119.912 120.200 -0.078 0.000 2.160 29 E HA -0.235 4.115 4.350 0.000 0.000 0.180 29 E C -0.412 176.145 176.600 -0.072 0.000 1.452 29 E CA 0.142 56.500 56.400 -0.071 0.000 0.683 29 E CB -1.234 28.435 29.700 -0.052 0.000 1.072 29 E HN 0.476 nan 8.360 nan 0.000 0.332 30 L N 1.110 122.276 121.223 -0.095 0.000 2.286 30 L HA 0.370 4.710 4.340 0.000 0.000 0.265 30 L C 0.643 177.455 176.870 -0.097 0.000 1.012 30 L CA -1.096 53.690 54.840 -0.089 0.000 0.818 30 L CB 1.185 43.184 42.059 -0.101 0.000 1.337 30 L HN 0.144 nan 8.230 nan 0.000 0.438 31 D N -0.082 120.276 120.400 -0.069 0.000 2.210 31 D HA 0.085 4.725 4.640 0.000 0.000 0.249 31 D C 0.343 176.612 176.300 -0.053 0.000 1.078 31 D CA -0.435 53.533 54.000 -0.053 0.000 0.875 31 D CB 1.743 42.528 40.800 -0.025 0.000 1.175 31 D HN 0.443 nan 8.370 nan 0.000 0.440 32 E N 2.018 122.193 120.200 -0.042 0.000 2.200 32 E HA -0.246 4.104 4.350 0.000 0.000 0.211 32 E C 2.049 178.698 176.600 0.081 0.000 1.048 32 E CA 2.078 58.492 56.400 0.022 0.000 0.851 32 E CB -0.651 29.115 29.700 0.110 0.000 0.747 32 E HN 0.777 nan 8.360 nan 0.000 0.462 33 G N -0.211 108.619 108.800 0.051 0.000 2.459 33 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 33 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 33 G C 1.706 176.634 174.900 0.047 0.000 1.183 33 G CA 1.514 46.647 45.100 0.055 0.000 0.776 33 G HN 0.324 nan 8.290 nan 0.000 0.552 34 T N 1.623 116.188 114.554 0.018 0.000 2.770 34 T HA 0.141 4.491 4.350 0.000 0.000 0.263 34 T C 2.840 177.545 174.700 0.008 0.000 1.039 34 T CA 1.343 63.448 62.100 0.009 0.000 1.142 34 T CB -0.480 68.383 68.868 -0.009 0.000 0.868 34 T HN 0.381 nan 8.240 nan 0.000 0.435 35 A N 1.772 124.579 122.820 -0.022 0.000 1.915 35 A HA -0.166 4.154 4.320 0.000 0.000 0.220 35 A C 2.277 179.901 177.584 0.066 0.000 1.198 35 A CA 1.637 53.643 52.037 -0.052 0.000 0.647 35 A CB -1.130 17.730 19.000 -0.233 0.000 0.825 35 A HN 0.482 nan 8.150 nan 0.000 0.456 36 L N -0.801 120.511 121.223 0.148 0.000 1.955 36 L HA -0.208 4.132 4.340 0.000 0.000 0.213 36 L C 2.920 179.843 176.870 0.088 0.000 1.072 36 L CA 1.813 56.754 54.840 0.169 0.000 0.755 36 L CB -0.826 41.324 42.059 0.150 0.000 0.888 36 L HN 0.378 nan 8.230 nan 0.000 0.432 37 S N -0.646 115.092 115.700 0.062 0.000 2.387 37 S HA -0.274 4.196 4.470 0.000 0.000 0.230 37 S C 2.016 176.633 174.600 0.029 0.000 1.035 37 S CA 1.632 59.855 58.200 0.040 0.000 1.014 37 S CB -0.421 62.797 63.200 0.031 0.000 0.836 37 S HN 0.315 nan 8.310 nan 0.000 0.466 38 R N 0.896 121.411 120.500 0.025 0.000 2.115 38 R HA 0.062 4.402 4.340 0.000 0.000 0.230 38 R C 1.549 177.862 176.300 0.021 0.000 1.111 38 R CA 0.903 57.011 56.100 0.014 0.000 0.976 38 R CB -0.241 30.059 30.300 0.000 0.000 0.870 38 R HN 0.366 nan 8.270 nan 0.000 0.445 39 L N -0.056 121.190 121.223 0.038 0.000 2.650 39 L HA 0.162 4.502 4.340 0.000 0.000 0.235 39 L C 1.130 178.019 176.870 0.031 0.000 1.149 39 L CA 0.581 55.447 54.840 0.043 0.000 0.887 39 L CB 0.106 42.211 42.059 0.077 0.000 1.021 39 L HN 0.604 nan 8.230 nan 0.000 0.441 40 G N 0.361 109.175 108.800 0.024 0.000 2.159 40 G HA2 -0.287 3.673 3.960 0.000 0.000 0.256 40 G HA3 -0.287 3.673 3.960 0.000 0.000 0.256 40 G C 0.301 175.208 174.900 0.012 0.000 0.977 40 G CA -0.234 44.875 45.100 0.015 0.000 0.652 40 G HN 0.284 nan 8.290 nan 0.000 0.531 41 L N 1.014 122.250 121.223 0.022 0.000 2.387 41 L HA 0.298 4.638 4.340 0.000 0.000 0.267 41 L C 1.802 178.684 176.870 0.021 0.000 1.197 41 L CA 0.334 55.184 54.840 0.017 0.000 1.070 41 L CB 0.290 42.364 42.059 0.024 0.000 1.349 41 L HN 0.484 nan 8.230 nan 0.000 0.422 42 K N 2.369 122.773 120.400 0.007 0.000 2.284 42 K HA 0.065 4.385 4.320 0.000 0.000 0.198 42 K C 0.626 177.226 176.600 0.000 0.000 1.048 42 K CA -0.101 56.191 56.287 0.009 0.000 0.987 42 K CB 0.264 32.764 32.500 0.000 0.000 0.800 42 K HN 0.449 nan 8.250 nan 0.000 0.486 43 R N 0.810 121.288 120.500 -0.038 0.000 2.486 43 R HA 0.148 4.488 4.340 0.000 0.000 0.286 43 R C 0.400 176.670 176.300 -0.050 0.000 0.999 43 R CA -0.754 55.279 56.100 -0.112 0.000 0.993 43 R CB 0.046 30.219 30.300 -0.211 0.000 1.084 43 R HN 0.115 nan 8.270 nan 0.000 0.487 44 Y N 0.384 120.694 120.300 0.016 0.000 2.333 44 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 44 Y C 2.124 178.037 175.900 0.021 0.000 1.144 44 Y CA 0.491 58.602 58.100 0.020 0.000 1.228 44 Y CB -1.226 37.248 38.460 0.023 0.000 0.985 44 Y HN 0.730 nan 8.280 nan 0.000 0.542 45 C N -0.781 118.552 119.300 0.055 0.000 2.425 45 C HA -0.151 4.309 4.460 0.000 0.000 0.277 45 C C 2.292 177.311 174.990 0.047 0.000 1.280 45 C CA 0.511 59.581 59.018 0.088 0.000 1.744 45 C CB -1.673 26.057 27.740 -0.017 0.000 1.989 45 C HN 0.682 nan 8.230 nan 0.000 0.491 46 C N 0.017 119.318 119.300 0.001 0.000 2.696 46 C HA 0.234 4.694 4.460 0.000 0.000 0.264 46 C C 2.890 177.882 174.990 0.004 0.000 1.288 46 C CA 0.203 59.211 59.018 -0.016 0.000 1.717 46 C CB -1.630 26.090 27.740 -0.033 0.000 1.893 46 C HN 0.655 nan 8.230 nan 0.000 0.577 47 R N 1.368 121.897 120.500 0.049 0.000 2.156 47 R HA -0.004 4.336 4.340 0.000 0.000 0.207 47 R C 2.345 178.675 176.300 0.050 0.000 1.040 47 R CA 0.618 56.750 56.100 0.054 0.000 1.013 47 R CB -0.048 30.308 30.300 0.093 0.000 0.931 47 R HN 0.514 nan 8.270 nan 0.000 0.465 48 R N -0.253 120.294 120.500 0.079 0.000 2.148 48 R HA 0.018 4.358 4.340 0.000 0.000 0.223 48 R C 1.749 178.081 176.300 0.053 0.000 1.088 48 R CA 1.110 57.257 56.100 0.077 0.000 0.985 48 R CB -0.552 29.811 30.300 0.105 0.000 0.880 48 R HN -0.001 nan 8.270 nan 0.000 0.451 49 M N 0.690 120.298 119.600 0.012 0.000 2.082 49 M HA -0.060 4.420 4.480 0.000 0.000 0.258 49 M C 1.713 177.996 176.300 -0.029 0.000 1.069 49 M CA 1.641 56.904 55.300 -0.061 0.000 1.102 49 M CB -0.125 32.387 32.600 -0.146 0.000 1.336 49 M HN 0.239 nan 8.290 nan 0.000 0.404 50 I N -1.491 119.064 120.570 -0.025 0.000 2.429 50 I HA -0.126 4.044 4.170 0.000 0.000 0.247 50 I C 2.161 178.283 176.117 0.009 0.000 1.099 50 I CA 0.638 61.940 61.300 0.003 0.000 1.422 50 I CB -1.288 36.568 38.000 -0.241 0.000 1.112 50 I HN 0.265 nan 8.210 nan 0.000 0.430 51 L N 1.024 122.210 121.223 -0.062 0.000 2.081 51 L HA -0.207 4.133 4.340 0.000 0.000 0.212 51 L C 2.200 179.130 176.870 0.099 0.000 1.080 51 L CA 2.109 56.960 54.840 0.018 0.000 0.754 51 L CB -0.938 41.153 42.059 0.054 0.000 0.893 51 L HN 0.158 nan 8.230 nan 0.000 0.433 52 T N -2.155 112.462 114.554 0.104 0.000 3.051 52 T HA -0.022 4.328 4.350 0.000 0.000 0.255 52 T C 0.696 175.476 174.700 0.133 0.000 1.085 52 T CA -0.108 62.059 62.100 0.111 0.000 1.109 52 T CB -0.442 68.487 68.868 0.101 0.000 0.921 52 T HN 0.479 nan 8.240 nan 0.000 0.488 53 H N 1.542 120.639 119.070 0.046 0.000 3.064 53 H HA 0.107 4.663 4.556 0.000 0.000 0.329 53 H C -0.972 174.344 175.328 -0.020 0.000 1.020 53 H CA 0.287 56.308 56.048 -0.046 0.000 1.402 53 H CB 0.419 30.042 29.762 -0.232 0.000 1.379 53 H HN -0.038 nan 8.280 nan 0.000 0.594 54 V N 5.814 125.425 119.914 -0.504 0.000 2.250 54 V HA -0.050 4.070 4.120 0.000 0.000 0.268 54 V C 0.177 175.827 176.094 -0.740 0.000 1.043 54 V CA -0.641 61.378 62.300 -0.468 0.000 0.814 54 V CB 0.670 32.402 31.823 -0.153 0.000 1.072 54 V HN 0.804 nan 8.190 nan 0.000 0.451 55 D N 3.240 122.976 120.400 -1.106 0.000 2.773 55 D HA -0.028 4.612 4.640 0.000 0.000 0.225 55 D C 1.350 177.480 176.300 -0.283 0.000 1.065 55 D CA 0.524 54.152 54.000 -0.620 0.000 1.308 55 D CB -0.065 40.512 40.800 -0.371 0.000 1.144 55 D HN 0.553 nan 8.370 nan 0.000 0.462 56 L N 1.122 122.176 121.223 -0.281 0.000 2.187 56 L HA -0.179 4.161 4.340 0.000 0.000 0.213 56 L C 2.397 178.827 176.870 -0.733 0.000 1.100 56 L CA 0.586 55.127 54.840 -0.498 0.000 0.765 56 L CB -0.398 41.345 42.059 -0.526 0.000 0.904 56 L HN 0.477 nan 8.230 nan 0.000 0.437 57 I N 0.033 120.425 120.570 -0.297 0.000 2.248 57 I HA -0.304 3.866 4.170 0.000 0.000 0.248 57 I C 2.292 178.368 176.117 -0.068 0.000 1.107 57 I CA 1.407 62.680 61.300 -0.044 0.000 1.373 57 I CB -0.058 38.004 38.000 0.104 0.000 1.055 57 I HN 0.321 nan 8.210 nan 0.000 0.418 58 E N 1.039 121.182 120.200 -0.096 0.000 2.331 58 E HA -0.214 4.136 4.350 0.000 0.000 0.199 58 E C 1.767 178.330 176.600 -0.061 0.000 1.008 58 E CA 0.941 57.318 56.400 -0.038 0.000 0.843 58 E CB -0.078 29.612 29.700 -0.016 0.000 0.761 58 E HN 0.651 nan 8.360 nan 0.000 0.507 59 K N -0.853 119.444 120.400 -0.172 0.000 2.348 59 K HA 0.094 4.414 4.320 0.000 0.000 0.194 59 K C 1.560 178.230 176.600 0.116 0.000 1.052 59 K CA 0.004 56.224 56.287 -0.112 0.000 1.004 59 K CB 0.193 32.574 32.500 -0.198 0.000 0.873 59 K HN 0.032 nan 8.250 nan 0.000 0.523 60 F N 1.282 121.347 119.950 0.191 0.000 2.456 60 F HA 0.060 4.587 4.527 0.000 0.000 0.298 60 F C 1.830 177.804 175.800 0.289 0.000 1.104 60 F CA 0.439 58.614 58.000 0.292 0.000 1.435 60 F CB -0.592 38.480 39.000 0.120 0.000 1.078 60 F HN -0.137 nan 8.300 nan 0.000 0.546 61 L N -0.729 120.682 121.223 0.313 0.000 2.395 61 L HA -0.026 4.314 4.340 0.000 0.000 0.218 61 L C 2.278 179.229 176.870 0.136 0.000 1.130 61 L CA 0.720 55.678 54.840 0.196 0.000 0.826 61 L CB -0.488 41.644 42.059 0.122 0.000 0.941 61 L HN -0.051 nan 8.230 nan 0.000 0.451 62 R N -0.828 119.719 120.500 0.079 0.000 2.307 62 R HA -0.034 4.306 4.340 0.000 0.000 0.199 62 R C -0.179 176.057 176.300 -0.106 0.000 1.000 62 R CA 0.149 56.217 56.100 -0.053 0.000 1.023 62 R CB 0.102 30.311 30.300 -0.152 0.000 0.908 62 R HN 0.181 nan 8.270 nan 0.000 0.473 63 Y N 0.990 121.332 120.300 0.070 0.000 2.585 63 Y HA -0.007 4.543 4.550 0.000 0.000 0.354 63 Y C 1.197 177.122 175.900 0.042 0.000 1.024 63 Y CA -0.403 57.732 58.100 0.058 0.000 1.321 63 Y CB 0.363 38.864 38.460 0.069 0.000 1.151 63 Y HN 0.074 nan 8.280 nan 0.000 0.525 64 N N 3.176 121.953 118.700 0.129 0.000 2.150 64 N HA -0.212 4.528 4.740 0.000 0.000 0.196 64 N C -1.033 174.528 175.510 0.085 0.000 0.982 64 N CA 1.740 54.841 53.050 0.085 0.000 0.896 64 N CB -0.842 37.681 38.487 0.059 0.000 1.077 64 N HN 0.542 nan 8.380 nan 0.000 0.621 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.135 63.100 0.058 0.000 0.000 65 P CB 0.000 31.727 31.700 0.045 0.000 0.000