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 1u35_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.305 176.300 0.008 0.000 2.045 24 D CA 0.000 54.004 54.000 0.007 0.000 0.868 24 D CB 0.000 40.804 40.800 0.008 0.000 0.688 25 N N 2.091 120.797 118.700 0.009 0.000 2.417 25 N HA 0.142 4.882 4.740 -0.000 0.000 0.272 25 N C 0.915 176.434 175.510 0.015 0.000 1.304 25 N CA 0.659 53.716 53.050 0.011 0.000 0.906 25 N CB 1.479 39.972 38.487 0.011 0.000 1.135 25 N HN 0.732 nan 8.380 nan 0.000 0.483 26 I N 0.724 121.304 120.570 0.017 0.000 3.301 26 I HA -0.230 3.940 4.170 -0.000 0.000 0.234 26 I C 0.460 176.590 176.117 0.022 0.000 1.024 26 I CA -0.012 61.301 61.300 0.022 0.000 1.515 26 I CB -0.341 37.672 38.000 0.023 0.000 2.321 26 I HN 0.184 nan 8.210 nan 0.000 0.394 27 Q N 1.621 121.432 119.800 0.018 0.000 2.443 27 Q HA -0.039 4.301 4.340 -0.000 0.000 0.213 27 Q C 1.727 177.731 176.000 0.006 0.000 0.982 27 Q CA 1.497 57.307 55.803 0.012 0.000 0.894 27 Q CB -0.541 28.201 28.738 0.007 0.000 0.947 27 Q HN 0.778 nan 8.270 nan 0.000 0.480 28 G N 0.390 109.195 108.800 0.009 0.000 2.559 28 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 28 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 28 G C 0.734 175.639 174.900 0.009 0.000 1.126 28 G CA -0.089 45.015 45.100 0.007 0.000 0.778 28 G HN 0.185 nan 8.290 nan 0.000 0.543 29 I N 3.259 123.838 120.570 0.015 0.000 2.241 29 I HA 0.136 4.306 4.170 -0.000 0.000 0.294 29 I C 1.214 177.340 176.117 0.015 0.000 1.145 29 I CA -0.807 60.506 61.300 0.021 0.000 1.261 29 I CB -0.841 37.179 38.000 0.033 0.000 1.475 29 I HN 0.006 nan 8.210 nan 0.000 0.533 30 T N 1.648 116.200 114.554 -0.003 0.000 2.802 30 T HA 0.086 4.436 4.350 -0.000 0.000 0.305 30 T C 1.338 176.006 174.700 -0.055 0.000 1.053 30 T CA -0.330 61.749 62.100 -0.035 0.000 1.058 30 T CB 1.496 70.340 68.868 -0.040 0.000 0.988 30 T HN 0.654 nan 8.240 nan 0.000 0.539 31 K N 1.298 121.596 120.400 -0.170 0.000 2.026 31 K HA -0.045 4.275 4.320 -0.000 0.000 0.208 31 K C -0.850 175.643 176.600 -0.178 0.000 1.048 31 K CA 1.210 57.264 56.287 -0.388 0.000 0.929 31 K CB -1.327 30.713 32.500 -0.767 0.000 0.713 31 K HN 0.440 nan 8.250 nan 0.000 0.439 32 P HA -0.161 nan 4.420 nan 0.000 0.216 32 P C 0.912 178.212 177.300 0.000 0.000 1.150 32 P CA 2.004 65.074 63.100 -0.049 0.000 0.843 32 P CB -0.051 31.621 31.700 -0.047 0.000 0.787 33 A N -0.704 122.118 122.820 0.004 0.000 1.855 33 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 33 A C 2.210 179.824 177.584 0.050 0.000 1.191 33 A CA 1.376 53.427 52.037 0.023 0.000 0.613 33 A CB -1.593 17.417 19.000 0.018 0.000 0.829 33 A HN 0.072 nan 8.150 nan 0.000 0.442 34 I N -0.753 119.867 120.570 0.084 0.000 2.151 34 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 34 I C 2.755 178.953 176.117 0.135 0.000 1.080 34 I CA 1.952 63.329 61.300 0.129 0.000 1.339 34 I CB -0.344 37.807 38.000 0.252 0.000 1.039 34 I HN 0.390 nan 8.210 nan 0.000 0.409 35 R N 0.965 121.579 120.500 0.189 0.000 2.091 35 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 35 R C 2.495 178.839 176.300 0.073 0.000 1.136 35 R CA 1.502 57.697 56.100 0.159 0.000 0.959 35 R CB -0.136 30.262 30.300 0.164 0.000 0.856 35 R HN 0.277 nan 8.270 nan 0.000 0.437 36 R N 0.201 120.733 120.500 0.053 0.000 2.081 36 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 36 R C 2.414 178.727 176.300 0.022 0.000 1.131 36 R CA 1.515 57.633 56.100 0.030 0.000 0.960 36 R CB -0.349 29.964 30.300 0.022 0.000 0.856 36 R HN 0.267 nan 8.270 nan 0.000 0.436 37 L N -0.029 121.207 121.223 0.022 0.000 1.970 37 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 37 L C 2.672 179.542 176.870 -0.000 0.000 1.071 37 L CA 1.543 56.386 54.840 0.006 0.000 0.751 37 L CB -0.682 41.377 42.059 0.001 0.000 0.889 37 L HN 0.250 nan 8.230 nan 0.000 0.432 38 A N -0.481 122.341 122.820 0.004 0.000 1.986 38 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 38 A C 2.340 179.922 177.584 -0.003 0.000 1.171 38 A CA 1.448 53.480 52.037 -0.008 0.000 0.640 38 A CB -0.455 18.538 19.000 -0.011 0.000 0.811 38 A HN 0.293 nan 8.150 nan 0.000 0.451 39 R N -0.596 119.908 120.500 0.008 0.000 2.070 39 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 39 R C 2.318 178.618 176.300 -0.000 0.000 1.137 39 R CA 1.698 57.801 56.100 0.006 0.000 0.945 39 R CB -0.805 29.502 30.300 0.012 0.000 0.845 39 R HN 0.693 nan 8.270 nan 0.000 0.430 40 R N 0.291 120.791 120.500 -0.001 0.000 2.127 40 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 40 R C 1.984 178.278 176.300 -0.010 0.000 1.134 40 R CA 1.672 57.769 56.100 -0.004 0.000 0.975 40 R CB -0.538 29.759 30.300 -0.005 0.000 0.865 40 R HN 0.324 nan 8.270 nan 0.000 0.447 41 G N -1.192 107.599 108.800 -0.014 0.000 2.776 41 G HA2 0.050 4.010 3.960 -0.000 0.000 0.209 41 G HA3 0.050 4.010 3.960 -0.000 0.000 0.209 41 G C 0.862 175.751 174.900 -0.018 0.000 1.145 41 G CA 0.449 45.537 45.100 -0.021 0.000 0.791 41 G HN 0.579 nan 8.290 nan 0.000 0.530 42 G N -1.369 107.424 108.800 -0.012 0.000 2.143 42 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.249 42 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.249 42 G C 0.263 175.157 174.900 -0.011 0.000 0.981 42 G CA 0.146 45.239 45.100 -0.011 0.000 0.665 42 G HN 0.653 nan 8.290 nan 0.000 0.528 43 V N 0.061 119.968 119.914 -0.013 0.000 2.732 43 V HA 0.488 4.608 4.120 -0.000 0.000 0.297 43 V C 1.443 177.533 176.094 -0.007 0.000 1.060 43 V CA 0.885 63.176 62.300 -0.015 0.000 1.038 43 V CB 1.708 33.517 31.823 -0.023 0.000 1.003 43 V HN 0.374 nan 8.190 nan 0.000 0.481 44 K N 2.189 122.585 120.400 -0.008 0.000 2.266 44 K HA 0.272 4.592 4.320 -0.000 0.000 0.209 44 K C 0.740 177.341 176.600 0.002 0.000 1.065 44 K CA -0.161 56.125 56.287 -0.001 0.000 0.946 44 K CB 0.418 32.917 32.500 -0.002 0.000 1.069 44 K HN 0.449 nan 8.250 nan 0.000 0.472 45 R N 0.990 121.488 120.500 -0.004 0.000 2.598 45 R HA 0.448 4.788 4.340 -0.000 0.000 0.279 45 R C -0.537 175.753 176.300 -0.016 0.000 0.984 45 R CA -0.474 55.625 56.100 -0.002 0.000 0.999 45 R CB 1.229 31.526 30.300 -0.005 0.000 1.114 45 R HN 0.235 nan 8.270 nan 0.000 0.493 46 I N 0.891 121.454 120.570 -0.013 0.000 2.531 46 I HA 0.058 4.228 4.170 -0.000 0.000 0.283 46 I C 0.296 176.373 176.117 -0.067 0.000 1.083 46 I CA -0.577 60.685 61.300 -0.063 0.000 1.071 46 I CB 1.977 39.935 38.000 -0.070 0.000 1.210 46 I HN 0.472 nan 8.210 nan 0.000 0.450 47 S N 3.685 119.331 115.700 -0.089 0.000 2.558 47 S HA 0.047 4.517 4.470 -0.000 0.000 0.291 47 S C 1.530 176.080 174.600 -0.083 0.000 1.306 47 S CA 0.681 58.843 58.200 -0.064 0.000 1.056 47 S CB 1.097 64.256 63.200 -0.068 0.000 0.836 47 S HN 0.844 nan 8.310 nan 0.000 0.504 48 G N 3.687 112.499 108.800 0.021 0.000 2.470 48 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.220 48 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.220 48 G C 1.164 176.117 174.900 0.088 0.000 1.121 48 G CA 0.635 45.812 45.100 0.128 0.000 0.766 48 G HN 0.732 nan 8.290 nan 0.000 0.553 49 L N 0.525 121.746 121.223 -0.003 0.000 2.376 49 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 49 L C 2.559 179.383 176.870 -0.076 0.000 1.133 49 L CA -0.175 54.659 54.840 -0.010 0.000 0.816 49 L CB -0.288 41.761 42.059 -0.017 0.000 0.933 49 L HN 0.074 nan 8.230 nan 0.000 0.449 50 I N -0.219 120.218 120.570 -0.220 0.000 2.118 50 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 50 I C 2.612 178.556 176.117 -0.289 0.000 1.070 50 I CA 1.999 63.105 61.300 -0.322 0.000 1.327 50 I CB -1.100 36.593 38.000 -0.512 0.000 1.034 50 I HN 0.205 nan 8.210 nan 0.000 0.405 51 Y N 1.249 121.547 120.300 -0.004 0.000 2.040 51 Y HA -0.260 4.290 4.550 0.000 0.000 0.275 51 Y C 2.713 178.612 175.900 -0.001 0.000 1.171 51 Y CA 1.521 59.619 58.100 -0.003 0.000 1.123 51 Y CB -1.012 37.447 38.460 -0.002 0.000 0.963 51 Y HN 0.189 nan 8.280 nan 0.000 0.493 52 E N 0.105 120.390 120.200 0.141 0.000 2.051 52 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 52 E C 2.204 178.828 176.600 0.041 0.000 0.991 52 E CA 1.331 57.779 56.400 0.080 0.000 0.799 52 E CB -0.394 29.342 29.700 0.060 0.000 0.748 52 E HN 0.456 nan 8.360 nan 0.000 0.449 53 E N 0.259 120.466 120.200 0.011 0.000 2.130 53 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 53 E C 1.919 178.513 176.600 -0.009 0.000 0.998 53 E CA 1.880 58.274 56.400 -0.010 0.000 0.806 53 E CB -0.337 29.340 29.700 -0.038 0.000 0.738 53 E HN 0.105 nan 8.360 nan 0.000 0.459 54 T N -0.069 114.477 114.554 -0.013 0.000 2.904 54 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 54 T C 1.703 176.416 174.700 0.021 0.000 1.059 54 T CA 0.939 63.035 62.100 -0.007 0.000 1.137 54 T CB -0.108 68.754 68.868 -0.010 0.000 0.879 54 T HN 0.171 nan 8.240 nan 0.000 0.467 55 R N 0.404 120.929 120.500 0.042 0.000 2.115 55 R HA 0.009 4.349 4.340 -0.000 0.000 0.230 55 R C 2.784 179.107 176.300 0.039 0.000 1.111 55 R CA 1.179 57.307 56.100 0.046 0.000 0.976 55 R CB -0.540 29.792 30.300 0.054 0.000 0.870 55 R HN 0.392 nan 8.270 nan 0.000 0.445 56 G N 0.545 109.364 108.800 0.032 0.000 2.414 56 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 56 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 56 G C 1.473 176.395 174.900 0.037 0.000 1.188 56 G CA 0.455 45.573 45.100 0.031 0.000 0.783 56 G HN 0.095 nan 8.290 nan 0.000 0.537 57 V N 0.860 120.792 119.914 0.030 0.000 2.287 57 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 57 V C 2.738 178.873 176.094 0.068 0.000 1.053 57 V CA 1.866 64.188 62.300 0.037 0.000 1.027 57 V CB -0.430 31.399 31.823 0.009 0.000 0.646 57 V HN 0.375 nan 8.190 nan 0.000 0.447 58 L N 0.308 121.564 121.223 0.054 0.000 2.093 58 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 58 L C 2.403 179.351 176.870 0.131 0.000 1.085 58 L CA 2.218 57.108 54.840 0.084 0.000 0.755 58 L CB -0.810 41.278 42.059 0.048 0.000 0.904 58 L HN 0.266 nan 8.230 nan 0.000 0.435 59 K N -0.794 119.657 120.400 0.086 0.000 2.032 59 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 59 K C 1.900 178.546 176.600 0.077 0.000 1.048 59 K CA 2.074 58.403 56.287 0.071 0.000 0.927 59 K CB -0.216 32.312 32.500 0.047 0.000 0.712 59 K HN 0.305 nan 8.250 nan 0.000 0.441 60 V N 1.294 121.257 119.914 0.081 0.000 2.332 60 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 60 V C 2.103 178.253 176.094 0.093 0.000 1.055 60 V CA 1.969 64.311 62.300 0.071 0.000 1.038 60 V CB -0.636 31.228 31.823 0.068 0.000 0.651 60 V HN 0.335 nan 8.190 nan 0.000 0.450 61 F N 0.328 120.277 119.950 -0.001 0.000 2.026 61 F HA -0.219 4.308 4.527 -0.000 0.000 0.296 61 F C 2.165 177.964 175.800 -0.001 0.000 1.133 61 F CA 1.876 59.875 58.000 -0.001 0.000 1.188 61 F CB -0.437 38.561 39.000 -0.003 0.000 0.968 61 F HN -0.010 nan 8.300 nan 0.000 0.476 62 L N 0.016 121.296 121.223 0.096 0.000 2.081 62 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 62 L C 2.430 179.250 176.870 -0.084 0.000 1.080 62 L CA 1.759 56.589 54.840 -0.017 0.000 0.754 62 L CB -0.689 41.416 42.059 0.077 0.000 0.893 62 L HN 0.297 nan 8.230 nan 0.000 0.433 63 E N -0.142 120.032 120.200 -0.044 0.000 2.023 63 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 63 E C 1.944 178.490 176.600 -0.090 0.000 1.003 63 E CA 1.434 57.806 56.400 -0.047 0.000 0.809 63 E CB -0.133 29.555 29.700 -0.020 0.000 0.755 63 E HN 0.523 nan 8.360 nan 0.000 0.449 64 N N 0.608 119.235 118.700 -0.121 0.000 2.061 64 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 64 N C 2.066 177.470 175.510 -0.177 0.000 1.030 64 N CA 1.317 54.283 53.050 -0.141 0.000 0.856 64 N CB -0.548 37.848 38.487 -0.152 0.000 1.023 64 N HN 0.036 nan 8.380 nan 0.000 0.424 65 V N 2.109 121.850 119.914 -0.289 0.000 2.244 65 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 65 V C 2.433 178.454 176.094 -0.122 0.000 1.042 65 V CA 1.268 63.418 62.300 -0.250 0.000 1.006 65 V CB -0.542 31.049 31.823 -0.386 0.000 0.641 65 V HN 0.183 nan 8.190 nan 0.000 0.446 66 I N -0.135 120.369 120.570 -0.110 0.000 2.335 66 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 66 I C 2.764 178.857 176.117 -0.040 0.000 1.129 66 I CA 1.760 63.027 61.300 -0.054 0.000 1.402 66 I CB -0.442 37.533 38.000 -0.042 0.000 1.069 66 I HN 0.275 nan 8.210 nan 0.000 0.424 67 R N 1.051 121.518 120.500 -0.056 0.000 2.070 67 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 67 R C 1.840 178.104 176.300 -0.060 0.000 1.137 67 R CA 2.110 58.179 56.100 -0.052 0.000 0.945 67 R CB -0.206 30.059 30.300 -0.058 0.000 0.845 67 R HN 0.268 nan 8.270 nan 0.000 0.430 68 D N 0.230 120.590 120.400 -0.066 0.000 2.178 68 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 68 D C 1.714 178.009 176.300 -0.007 0.000 0.974 68 D CA 1.259 55.205 54.000 -0.091 0.000 0.841 68 D CB -0.151 40.618 40.800 -0.050 0.000 0.953 68 D HN 0.408 nan 8.370 nan 0.000 0.478 69 A N 0.697 123.561 122.820 0.073 0.000 1.865 69 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 69 A C 2.565 180.228 177.584 0.133 0.000 1.191 69 A CA 1.452 53.584 52.037 0.157 0.000 0.623 69 A CB -0.911 18.126 19.000 0.062 0.000 0.826 69 A HN 0.129 nan 8.150 nan 0.000 0.444 70 V N -0.063 119.880 119.914 0.049 0.000 2.252 70 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 70 V C 2.740 178.853 176.094 0.032 0.000 1.056 70 V CA 2.628 64.949 62.300 0.035 0.000 1.022 70 V CB -1.487 30.340 31.823 0.006 0.000 0.641 70 V HN 0.644 nan 8.190 nan 0.000 0.445 71 T N -1.049 113.485 114.554 -0.034 0.000 2.680 71 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 71 T C 1.662 176.341 174.700 -0.034 0.000 1.033 71 T CA 2.496 64.542 62.100 -0.090 0.000 1.152 71 T CB -0.490 68.233 68.868 -0.242 0.000 0.859 71 T HN 0.563 nan 8.240 nan 0.000 0.452 72 Y N 1.016 121.359 120.300 0.070 0.000 2.163 72 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 72 Y C 3.133 179.095 175.900 0.103 0.000 1.136 72 Y CA 1.053 59.218 58.100 0.108 0.000 1.147 72 Y CB -0.594 37.934 38.460 0.113 0.000 0.987 72 Y HN 0.143 nan 8.280 nan 0.000 0.509 73 T N -0.299 114.387 114.554 0.221 0.000 2.720 73 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 73 T C 1.651 176.409 174.700 0.097 0.000 1.037 73 T CA 1.820 63.995 62.100 0.125 0.000 1.144 73 T CB -0.231 68.682 68.868 0.076 0.000 0.864 73 T HN 0.407 nan 8.240 nan 0.000 0.444 74 E N -0.263 119.991 120.200 0.090 0.000 2.051 74 E HA -0.140 4.210 4.350 -0.000 0.000 0.189 74 E C 2.057 178.698 176.600 0.069 0.000 0.979 74 E CA 0.671 57.107 56.400 0.060 0.000 0.803 74 E CB -0.097 29.628 29.700 0.041 0.000 0.761 74 E HN 0.626 nan 8.360 nan 0.000 0.451 75 H N -0.336 118.759 119.070 0.043 0.000 2.489 75 H HA -0.033 4.523 4.556 -0.000 0.000 0.295 75 H C 1.339 176.707 175.328 0.067 0.000 1.082 75 H CA 1.552 57.630 56.048 0.050 0.000 1.295 75 H CB 0.041 29.840 29.762 0.062 0.000 1.380 75 H HN 0.195 nan 8.280 nan 0.000 0.548 76 A N 0.121 122.978 122.820 0.061 0.000 2.251 76 A HA 0.110 4.430 4.320 -0.000 0.000 0.209 76 A C 0.900 178.466 177.584 -0.030 0.000 1.187 76 A CA 0.446 52.496 52.037 0.023 0.000 0.823 76 A CB -0.153 18.907 19.000 0.101 0.000 0.846 76 A HN 0.525 nan 8.150 nan 0.000 0.486 77 K N -0.893 119.482 120.400 -0.041 0.000 3.117 77 K HA -0.169 4.151 4.320 -0.000 0.000 0.269 77 K C -0.184 176.411 176.600 -0.009 0.000 1.098 77 K CA 0.797 57.064 56.287 -0.034 0.000 0.785 77 K CB -1.138 31.329 32.500 -0.054 0.000 1.242 77 K HN 0.639 nan 8.250 nan 0.000 0.491 78 R N 0.010 120.515 120.500 0.008 0.000 2.782 78 R HA 0.352 4.692 4.340 -0.000 0.000 0.258 78 R C 0.929 177.236 176.300 0.012 0.000 1.055 78 R CA -0.906 55.201 56.100 0.011 0.000 1.065 78 R CB 0.733 31.045 30.300 0.019 0.000 1.172 78 R HN -0.095 nan 8.270 nan 0.000 0.510 79 K N 0.249 120.655 120.400 0.010 0.000 2.412 79 K HA 0.153 4.473 4.320 -0.000 0.000 0.202 79 K C -0.277 176.329 176.600 0.010 0.000 1.102 79 K CA 0.491 56.783 56.287 0.009 0.000 1.027 79 K CB 1.302 33.806 32.500 0.005 0.000 0.931 79 K HN 0.518 nan 8.250 nan 0.000 0.557 80 T N 1.638 116.198 114.554 0.011 0.000 2.770 80 T HA 0.274 4.624 4.350 -0.000 0.000 0.283 80 T C -0.099 174.608 174.700 0.011 0.000 0.988 80 T CA -0.469 61.637 62.100 0.010 0.000 0.957 80 T CB 2.430 71.302 68.868 0.007 0.000 0.930 80 T HN -0.286 nan 8.240 nan 0.000 0.443 81 V N 5.319 125.240 119.914 0.011 0.000 2.397 81 V HA 0.183 4.303 4.120 -0.000 0.000 0.262 81 V C 1.411 177.504 176.094 -0.002 0.000 1.047 81 V CA -0.455 61.852 62.300 0.011 0.000 1.003 81 V CB -0.497 31.333 31.823 0.011 0.000 1.037 81 V HN 1.094 nan 8.190 nan 0.000 0.480 82 T N 2.741 117.286 114.554 -0.014 0.000 2.754 82 T HA 0.469 4.819 4.350 -0.000 0.000 0.286 82 T C 1.442 176.114 174.700 -0.046 0.000 0.997 82 T CA 0.029 62.112 62.100 -0.028 0.000 0.982 82 T CB 1.490 70.329 68.868 -0.047 0.000 1.027 82 T HN 0.613 nan 8.240 nan 0.000 0.529 83 A N 1.035 123.837 122.820 -0.030 0.000 1.933 83 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 83 A C 2.403 179.924 177.584 -0.105 0.000 1.175 83 A CA 1.208 53.234 52.037 -0.018 0.000 0.628 83 A CB -0.854 18.197 19.000 0.085 0.000 0.814 83 A HN 0.771 nan 8.150 nan 0.000 0.444 84 M N 0.323 119.810 119.600 -0.188 0.000 2.279 84 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 84 M C 1.177 177.105 176.300 -0.620 0.000 1.062 84 M CA 1.084 56.119 55.300 -0.442 0.000 1.099 84 M CB -1.340 30.959 32.600 -0.502 0.000 1.394 84 M HN 0.389 nan 8.290 nan 0.000 0.426 85 D N -0.118 120.088 120.400 -0.325 0.000 2.117 85 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 85 D C 2.228 178.482 176.300 -0.077 0.000 0.982 85 D CA 1.081 54.971 54.000 -0.184 0.000 0.828 85 D CB -0.124 40.673 40.800 -0.005 0.000 0.967 85 D HN 0.191 nan 8.370 nan 0.000 0.464 86 V N 1.002 120.867 119.914 -0.082 0.000 2.358 86 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 86 V C 2.720 178.790 176.094 -0.040 0.000 1.047 86 V CA 0.881 63.150 62.300 -0.051 0.000 1.035 86 V CB -0.435 31.334 31.823 -0.089 0.000 0.658 86 V HN 0.032 nan 8.190 nan 0.000 0.452 87 V N -0.915 118.951 119.914 -0.080 0.000 2.332 87 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 87 V C 2.145 178.324 176.094 0.141 0.000 1.055 87 V CA 2.213 64.517 62.300 0.006 0.000 1.038 87 V CB -0.682 31.137 31.823 -0.006 0.000 0.651 87 V HN 0.571 nan 8.190 nan 0.000 0.450 88 Y N -0.337 119.914 120.300 -0.081 0.000 2.200 88 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 88 Y C 2.615 178.535 175.900 0.033 0.000 1.137 88 Y CA 0.540 58.563 58.100 -0.129 0.000 1.163 88 Y CB -0.370 37.786 38.460 -0.507 0.000 0.988 88 Y HN 0.290 nan 8.280 nan 0.000 0.518 89 A N 0.911 123.894 122.820 0.272 0.000 1.859 89 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 89 A C 2.190 179.837 177.584 0.106 0.000 1.198 89 A CA 1.742 53.914 52.037 0.225 0.000 0.629 89 A CB -1.240 17.833 19.000 0.122 0.000 0.830 89 A HN 0.453 nan 8.150 nan 0.000 0.446 90 L N -0.974 120.288 121.223 0.065 0.000 1.997 90 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 90 L C 2.628 179.545 176.870 0.078 0.000 1.074 90 L CA 2.187 57.056 54.840 0.048 0.000 0.763 90 L CB -0.472 41.621 42.059 0.057 0.000 0.890 90 L HN 0.434 nan 8.230 nan 0.000 0.434 91 K N 0.600 121.064 120.400 0.107 0.000 1.988 91 K HA -0.245 4.075 4.320 -0.000 0.000 0.221 91 K C 2.145 178.785 176.600 0.067 0.000 1.053 91 K CA 2.050 58.391 56.287 0.091 0.000 0.959 91 K CB -0.283 32.268 32.500 0.086 0.000 0.728 91 K HN 0.276 nan 8.250 nan 0.000 0.447 92 R N 0.262 120.806 120.500 0.074 0.000 2.249 92 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 92 R C 1.244 177.567 176.300 0.038 0.000 1.121 92 R CA 1.242 57.376 56.100 0.055 0.000 0.997 92 R CB -0.480 29.866 30.300 0.076 0.000 0.867 92 R HN 0.320 nan 8.270 nan 0.000 0.465 93 Q N 0.331 120.153 119.800 0.036 0.000 2.482 93 Q HA 0.087 4.427 4.340 -0.000 0.000 0.209 93 Q C 1.283 177.312 176.000 0.047 0.000 0.961 93 Q CA 0.942 56.759 55.803 0.023 0.000 0.945 93 Q CB 0.614 29.347 28.738 -0.008 0.000 1.012 93 Q HN 0.731 nan 8.270 nan 0.000 0.515 94 G N 1.637 110.466 108.800 0.048 0.000 2.217 94 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 94 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 94 G C 0.158 175.092 174.900 0.056 0.000 0.990 94 G CA -0.211 44.917 45.100 0.047 0.000 0.627 94 G HN 0.269 nan 8.290 nan 0.000 0.522 95 R N 1.797 122.344 120.500 0.078 0.000 2.235 95 R HA 0.436 4.776 4.340 -0.000 0.000 0.338 95 R C -0.434 175.914 176.300 0.080 0.000 1.087 95 R CA -0.113 56.041 56.100 0.089 0.000 0.948 95 R CB 0.428 30.825 30.300 0.162 0.000 1.099 95 R HN 0.201 nan 8.270 nan 0.000 0.483 96 T N 3.437 118.025 114.554 0.056 0.000 2.889 96 T HA 0.328 4.678 4.350 -0.000 0.000 0.291 96 T C -0.216 174.530 174.700 0.076 0.000 0.995 96 T CA -0.341 61.808 62.100 0.083 0.000 1.092 96 T CB 0.876 69.795 68.868 0.085 0.000 0.954 96 T HN 0.276 nan 8.240 nan 0.000 0.506 97 L N 3.916 125.238 121.223 0.166 0.000 2.376 97 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 97 L C -1.703 175.415 176.870 0.415 0.000 0.987 97 L CA -0.757 54.201 54.840 0.196 0.000 0.828 97 L CB 0.900 43.032 42.059 0.122 0.000 1.249 97 L HN 0.474 nan 8.230 nan 0.000 0.409 98 Y N 3.509 123.891 120.300 0.136 0.000 2.352 98 Y HA 0.646 5.196 4.550 -0.000 0.000 0.326 98 Y C 1.293 177.308 175.900 0.191 0.000 1.166 98 Y CA -0.901 57.276 58.100 0.129 0.000 1.182 98 Y CB 1.917 40.426 38.460 0.082 0.000 1.216 98 Y HN 0.749 nan 8.280 nan 0.000 0.474 99 G N 1.113 110.069 108.800 0.259 0.000 2.184 99 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 99 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 99 G C -0.124 174.667 174.900 -0.183 0.000 0.995 99 G CA -0.196 44.949 45.100 0.075 0.000 0.651 99 G HN 0.470 nan 8.290 nan 0.000 0.511 100 F N 0.440 120.411 119.950 0.035 0.000 2.856 100 F HA 0.445 4.972 4.527 -0.000 0.000 0.333 100 F C 1.790 177.581 175.800 -0.015 0.000 1.200 100 F CA 0.175 58.180 58.000 0.010 0.000 1.128 100 F CB 0.790 39.798 39.000 0.014 0.000 1.172 100 F HN 0.161 nan 8.300 nan 0.000 0.511 101 G N 0.001 108.857 108.800 0.094 0.000 2.939 101 G HA2 0.287 4.247 3.960 -0.000 0.000 0.210 101 G HA3 0.287 4.247 3.960 -0.000 0.000 0.210 101 G C 1.020 175.918 174.900 -0.002 0.000 1.160 101 G CA 0.394 45.517 45.100 0.038 0.000 0.770 101 G HN 0.403 nan 8.290 nan 0.000 0.543 102 G N 0.000 108.787 108.800 -0.022 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925