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 1h3o_1_B DATA FIRST_RESID 55 DATA SEQUENCE HXVLTKKKLQ DLVREVDPNE QLDEDVEEXL LQIADDFIES VVTAACQLAR DATA SEQUENCE HRKSSTLEVK DVQLHLERQW NXWI 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 55 H HA 0.000 nan 4.556 nan 0.000 0.000 55 H C 0.000 175.329 175.328 0.002 0.000 0.000 55 H CA 0.000 56.049 56.048 0.001 0.000 0.000 55 H CB 0.000 29.762 29.762 0.000 0.000 0.000 58 L N 2.688 123.912 121.223 0.002 0.000 2.431 58 L HA 0.944 5.284 4.340 0.000 0.000 0.266 58 L C -0.087 176.782 176.870 -0.002 0.000 0.978 58 L CA 0.536 55.375 54.840 -0.001 0.000 0.822 58 L CB 2.134 44.192 42.059 -0.002 0.000 1.310 58 L HN 0.508 nan 8.230 nan 0.000 0.409 59 T N 0.026 114.578 114.554 -0.003 0.000 2.934 59 T HA 0.419 4.769 4.350 0.000 0.000 0.283 59 T C 0.908 175.605 174.700 -0.005 0.000 1.005 59 T CA -0.707 61.391 62.100 -0.003 0.000 1.041 59 T CB 1.321 70.187 68.868 -0.003 0.000 1.042 59 T HN 0.585 nan 8.240 nan 0.000 0.505 60 K N 0.580 120.978 120.400 -0.004 0.000 2.057 60 K HA -0.108 4.213 4.320 0.000 0.000 0.207 60 K C 2.074 178.671 176.600 -0.006 0.000 1.049 60 K CA 1.421 57.705 56.287 -0.005 0.000 0.931 60 K CB -0.404 32.094 32.500 -0.003 0.000 0.714 60 K HN 0.649 nan 8.250 nan 0.000 0.440 61 K N 2.046 122.443 120.400 -0.005 0.000 1.991 61 K HA -0.188 4.132 4.320 0.000 0.000 0.212 61 K C 2.009 178.605 176.600 -0.007 0.000 1.049 61 K CA 1.876 58.160 56.287 -0.005 0.000 0.932 61 K CB -0.400 32.098 32.500 -0.004 0.000 0.717 61 K HN -0.171 nan 8.250 nan 0.000 0.441 62 K N 0.246 120.642 120.400 -0.007 0.000 2.103 62 K HA -0.082 4.238 4.320 0.000 0.000 0.207 62 K C 2.073 178.666 176.600 -0.012 0.000 1.048 62 K CA 1.374 57.656 56.287 -0.009 0.000 0.930 62 K CB -0.614 31.881 32.500 -0.008 0.000 0.716 62 K HN 0.258 nan 8.250 nan 0.000 0.444 63 L N 0.923 122.138 121.223 -0.012 0.000 2.017 63 L HA -0.213 4.127 4.340 0.000 0.000 0.208 63 L C 2.060 178.921 176.870 -0.015 0.000 1.073 63 L CA 1.776 56.607 54.840 -0.016 0.000 0.745 63 L CB -0.365 41.685 42.059 -0.014 0.000 0.894 63 L HN 0.286 nan 8.230 nan 0.000 0.432 64 Q N -0.799 118.994 119.800 -0.011 0.000 2.167 64 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 64 Q C 1.786 177.780 176.000 -0.010 0.000 0.970 64 Q CA 1.542 57.339 55.803 -0.010 0.000 0.855 64 Q CB -0.114 28.620 28.738 -0.007 0.000 0.911 64 Q HN 0.590 nan 8.270 nan 0.000 0.438 65 D N 0.640 121.034 120.400 -0.010 0.000 2.117 65 D HA -0.158 4.482 4.640 0.000 0.000 0.198 65 D C 1.848 178.141 176.300 -0.012 0.000 0.982 65 D CA 0.633 54.628 54.000 -0.009 0.000 0.828 65 D CB -0.145 40.650 40.800 -0.008 0.000 0.967 65 D HN 0.170 nan 8.370 nan 0.000 0.464 66 L N 1.421 122.635 121.223 -0.015 0.000 1.989 66 L HA -0.160 4.180 4.340 0.000 0.000 0.211 66 L C 2.308 179.167 176.870 -0.018 0.000 1.071 66 L CA 1.423 56.251 54.840 -0.019 0.000 0.749 66 L CB -0.790 41.254 42.059 -0.027 0.000 0.890 66 L HN -0.095 nan 8.230 nan 0.000 0.431 67 V N 0.489 120.393 119.914 -0.017 0.000 2.252 67 V HA -0.317 3.803 4.120 0.000 0.000 0.249 67 V C 2.782 178.869 176.094 -0.011 0.000 1.056 67 V CA 2.194 64.486 62.300 -0.015 0.000 1.022 67 V CB -0.783 31.032 31.823 -0.013 0.000 0.641 67 V HN 0.424 nan 8.190 nan 0.000 0.445 68 R N 0.081 120.575 120.500 -0.010 0.000 2.103 68 R HA -0.191 4.149 4.340 0.000 0.000 0.242 68 R C 2.386 178.682 176.300 -0.008 0.000 1.142 68 R CA 1.908 58.003 56.100 -0.008 0.000 0.960 68 R CB -0.610 29.686 30.300 -0.007 0.000 0.858 68 R HN 0.684 nan 8.270 nan 0.000 0.439 69 E N -0.346 119.849 120.200 -0.009 0.000 2.118 69 E HA -0.178 4.172 4.350 0.000 0.000 0.195 69 E C 1.576 178.171 176.600 -0.008 0.000 0.992 69 E CA 1.619 58.014 56.400 -0.008 0.000 0.804 69 E CB 0.124 29.818 29.700 -0.010 0.000 0.741 69 E HN 0.205 nan 8.360 nan 0.000 0.458 70 V N 0.406 120.314 119.914 -0.010 0.000 2.488 70 V HA -0.090 4.030 4.120 0.000 0.000 0.246 70 V C 0.707 176.797 176.094 -0.007 0.000 1.046 70 V CA 1.459 63.753 62.300 -0.009 0.000 1.053 70 V CB 0.058 31.873 31.823 -0.012 0.000 0.679 70 V HN 0.211 nan 8.190 nan 0.000 0.458 71 D N -1.340 119.056 120.400 -0.007 0.000 2.318 71 D HA 0.184 4.824 4.640 0.000 0.000 0.233 71 D C -1.943 174.354 176.300 -0.005 0.000 1.348 71 D CA -1.341 52.656 54.000 -0.005 0.000 0.983 71 D CB 1.834 42.631 40.800 -0.005 0.000 1.416 71 D HN 0.022 nan 8.370 nan 0.000 0.558 72 P HA -0.167 nan 4.420 nan 0.000 0.217 72 P C -0.115 177.183 177.300 -0.004 0.000 1.151 72 P CA 1.018 64.115 63.100 -0.004 0.000 0.849 72 P CB -0.054 31.644 31.700 -0.003 0.000 0.787 73 N N 0.114 118.812 118.700 -0.003 0.000 2.816 73 N HA 0.305 5.045 4.740 0.000 0.000 0.236 73 N C -0.627 174.881 175.510 -0.003 0.000 1.076 73 N CA -0.614 52.435 53.050 -0.003 0.000 0.902 73 N CB 0.785 39.271 38.487 -0.002 0.000 1.149 73 N HN 0.042 nan 8.380 nan 0.000 0.506 74 E N 2.116 122.314 120.200 -0.003 0.000 2.749 74 E HA -0.070 4.281 4.350 0.000 0.000 0.360 74 E C -1.706 174.891 176.600 -0.004 0.000 1.037 74 E CA -0.414 55.984 56.400 -0.004 0.000 0.684 74 E CB 0.688 30.386 29.700 -0.004 0.000 1.422 74 E HN 0.453 nan 8.360 nan 0.000 0.407 75 Q N 3.653 123.451 119.800 -0.004 0.000 2.288 75 Q HA 0.348 4.689 4.340 0.000 0.000 0.258 75 Q C -1.340 174.658 176.000 -0.004 0.000 0.957 75 Q CA -0.293 55.508 55.803 -0.004 0.000 0.919 75 Q CB 0.989 29.725 28.738 -0.003 0.000 1.185 75 Q HN 0.572 nan 8.270 nan 0.000 0.408 76 L N 3.684 124.904 121.223 -0.005 0.000 2.395 76 L HA 0.275 4.615 4.340 0.000 0.000 0.269 76 L C 0.056 176.924 176.870 -0.003 0.000 1.133 76 L CA 0.298 55.136 54.840 -0.005 0.000 0.812 76 L CB 1.099 43.154 42.059 -0.007 0.000 1.125 76 L HN 0.781 nan 8.230 nan 0.000 0.452 77 D N 2.255 122.653 120.400 -0.003 0.000 2.455 77 D HA -0.083 4.557 4.640 0.000 0.000 0.241 77 D C 0.856 177.155 176.300 -0.002 0.000 1.138 77 D CA 0.132 54.131 54.000 -0.002 0.000 0.877 77 D CB 1.047 41.846 40.800 -0.001 0.000 1.187 77 D HN 0.730 nan 8.370 nan 0.000 0.451 78 E N 2.637 122.836 120.200 -0.001 0.000 2.086 78 E HA -0.263 4.087 4.350 0.000 0.000 0.200 78 E C 0.992 177.592 176.600 -0.000 0.000 1.012 78 E CA 1.908 58.308 56.400 -0.001 0.000 0.812 78 E CB 0.203 29.902 29.700 -0.000 0.000 0.743 78 E HN 0.495 nan 8.360 nan 0.000 0.453 79 D N -0.494 119.907 120.400 0.001 0.000 2.182 79 D HA -0.138 4.502 4.640 0.000 0.000 0.201 79 D C 1.961 178.262 176.300 0.002 0.000 0.986 79 D CA 1.083 55.084 54.000 0.002 0.000 0.847 79 D CB -0.109 40.693 40.800 0.003 0.000 0.942 79 D HN 0.156 nan 8.370 nan 0.000 0.467 80 V N 1.069 120.984 119.914 0.000 0.000 2.453 80 V HA -0.162 3.958 4.120 0.000 0.000 0.247 80 V C 2.273 178.365 176.094 -0.003 0.000 1.048 80 V CA 1.297 63.597 62.300 -0.001 0.000 1.049 80 V CB -0.365 31.457 31.823 -0.002 0.000 0.672 80 V HN 0.173 nan 8.190 nan 0.000 0.457 81 E N 0.124 120.321 120.200 -0.004 0.000 2.051 81 E HA -0.172 4.178 4.350 0.000 0.000 0.192 81 E C 1.118 177.716 176.600 -0.004 0.000 0.991 81 E CA 0.824 57.220 56.400 -0.006 0.000 0.799 81 E CB -0.008 29.689 29.700 -0.005 0.000 0.748 81 E HN 0.627 nan 8.360 nan 0.000 0.449 85 L N 0.791 122.010 121.223 -0.006 0.000 2.083 85 L HA -0.203 4.137 4.340 0.000 0.000 0.209 85 L C 2.437 179.312 176.870 0.009 0.000 1.083 85 L CA 1.794 56.633 54.840 -0.001 0.000 0.752 85 L CB -0.235 41.824 42.059 0.001 0.000 0.899 85 L HN 0.406 nan 8.230 nan 0.000 0.433 86 Q N -0.051 119.757 119.800 0.013 0.000 2.079 86 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 86 Q C 2.325 178.347 176.000 0.036 0.000 0.974 86 Q CA 1.195 57.012 55.803 0.023 0.000 0.840 86 Q CB 0.195 28.946 28.738 0.022 0.000 0.898 86 Q HN 0.412 nan 8.270 nan 0.000 0.430 87 I N 0.661 121.248 120.570 0.029 0.000 2.286 87 I HA -0.232 3.938 4.170 0.000 0.000 0.248 87 I C 2.342 178.490 176.117 0.052 0.000 1.115 87 I CA 1.303 62.627 61.300 0.040 0.000 1.392 87 I CB -1.464 36.540 38.000 0.005 0.000 1.065 87 I HN 0.215 nan 8.210 nan 0.000 0.418 88 A N 0.517 123.351 122.820 0.023 0.000 1.933 88 A HA -0.216 4.104 4.320 0.000 0.000 0.218 88 A C 2.003 179.651 177.584 0.105 0.000 1.175 88 A CA 1.851 53.916 52.037 0.048 0.000 0.628 88 A CB -0.530 18.477 19.000 0.011 0.000 0.814 88 A HN 0.334 nan 8.150 nan 0.000 0.444 89 D N 0.404 120.844 120.400 0.068 0.000 2.097 89 D HA -0.126 4.514 4.640 0.000 0.000 0.195 89 D C 1.381 177.726 176.300 0.075 0.000 0.989 89 D CA 1.489 55.524 54.000 0.059 0.000 0.827 89 D CB -0.420 40.404 40.800 0.039 0.000 0.966 89 D HN 0.400 nan 8.370 nan 0.000 0.456 90 D N -0.184 120.274 120.400 0.097 0.000 2.144 90 D HA -0.151 4.490 4.640 0.000 0.000 0.199 90 D C 1.888 178.281 176.300 0.156 0.000 0.984 90 D CA 0.379 54.449 54.000 0.115 0.000 0.834 90 D CB -0.486 40.394 40.800 0.134 0.000 0.955 90 D HN 0.180 nan 8.370 nan 0.000 0.465 91 F N 1.450 121.399 119.950 -0.001 0.000 2.075 91 F HA -0.127 4.400 4.527 0.000 0.000 0.297 91 F C 2.228 178.001 175.800 -0.045 0.000 1.113 91 F CA 1.048 59.013 58.000 -0.058 0.000 1.218 91 F CB -0.402 38.485 39.000 -0.188 0.000 0.984 91 F HN -0.155 nan 8.300 nan 0.000 0.472 92 I N 0.027 120.586 120.570 -0.017 0.000 2.208 92 I HA -0.286 3.884 4.170 0.000 0.000 0.245 92 I C 2.387 178.431 176.117 -0.120 0.000 1.097 92 I CA 1.696 62.931 61.300 -0.109 0.000 1.363 92 I CB -0.519 37.476 38.000 -0.010 0.000 1.051 92 I HN 0.170 nan 8.210 nan 0.000 0.413 93 E N 1.219 121.388 120.200 -0.051 0.000 2.023 93 E HA -0.230 4.120 4.350 0.000 0.000 0.196 93 E C 2.301 178.862 176.600 -0.065 0.000 1.003 93 E CA 2.324 58.700 56.400 -0.041 0.000 0.809 93 E CB -0.254 29.446 29.700 0.000 0.000 0.755 93 E HN 0.497 nan 8.360 nan 0.000 0.449 94 S N -0.598 115.080 115.700 -0.036 0.000 2.356 94 S HA -0.142 4.328 4.470 0.000 0.000 0.223 94 S C 2.202 176.723 174.600 -0.132 0.000 1.032 94 S CA 1.370 59.559 58.200 -0.019 0.000 1.005 94 S CB -0.841 62.439 63.200 0.133 0.000 0.867 94 S HN 0.127 nan 8.310 nan 0.000 0.449 95 V N 1.957 121.741 119.914 -0.215 0.000 2.237 95 V HA -0.151 3.969 4.120 0.000 0.000 0.245 95 V C 2.743 178.662 176.094 -0.291 0.000 1.046 95 V CA 1.851 63.976 62.300 -0.293 0.000 1.007 95 V CB -0.937 30.567 31.823 -0.532 0.000 0.638 95 V HN 0.469 nan 8.190 nan 0.000 0.445 96 V N -0.080 119.702 119.914 -0.220 0.000 2.332 96 V HA -0.311 3.810 4.120 0.000 0.000 0.248 96 V C 2.566 178.572 176.094 -0.147 0.000 1.055 96 V CA 2.680 64.888 62.300 -0.153 0.000 1.038 96 V CB -1.147 30.610 31.823 -0.111 0.000 0.651 96 V HN 0.640 nan 8.190 nan 0.000 0.450 97 T N 0.381 114.846 114.554 -0.148 0.000 2.708 97 T HA -0.172 4.178 4.350 0.000 0.000 0.266 97 T C 2.037 176.639 174.700 -0.163 0.000 1.037 97 T CA 1.740 63.765 62.100 -0.124 0.000 1.146 97 T CB -0.446 68.365 68.868 -0.095 0.000 0.865 97 T HN 0.590 nan 8.240 nan 0.000 0.435 98 A N 1.115 123.767 122.820 -0.280 0.000 1.969 98 A HA 0.250 4.570 4.320 0.000 0.000 0.218 98 A C 2.565 179.990 177.584 -0.265 0.000 1.169 98 A CA 1.668 53.492 52.037 -0.355 0.000 0.635 98 A CB -0.893 17.627 19.000 -0.800 0.000 0.810 98 A HN 0.501 nan 8.150 nan 0.000 0.445 99 A N -0.822 121.851 122.820 -0.245 0.000 1.855 99 A HA -0.150 4.170 4.320 0.000 0.000 0.215 99 A C 2.256 179.799 177.584 -0.069 0.000 1.191 99 A CA 1.534 53.501 52.037 -0.116 0.000 0.613 99 A CB -1.355 17.588 19.000 -0.095 0.000 0.829 99 A HN 0.576 nan 8.150 nan 0.000 0.442 100 C N -0.763 118.492 119.300 -0.075 0.000 2.403 100 C HA -0.174 4.286 4.460 0.000 0.000 0.279 100 C C 2.846 177.818 174.990 -0.029 0.000 1.269 100 C CA 1.358 60.348 59.018 -0.046 0.000 1.774 100 C CB -1.463 26.248 27.740 -0.049 0.000 1.993 100 C HN 0.676 nan 8.230 nan 0.000 0.496 101 Q N -0.312 119.463 119.800 -0.042 0.000 2.046 101 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 101 Q C 2.189 178.205 176.000 0.026 0.000 0.975 101 Q CA 1.268 57.058 55.803 -0.021 0.000 0.836 101 Q CB -0.148 28.564 28.738 -0.044 0.000 0.896 101 Q HN 0.504 nan 8.270 nan 0.000 0.428 102 L N 0.353 121.593 121.223 0.028 0.000 2.012 102 L HA -0.221 4.119 4.340 0.000 0.000 0.210 102 L C 2.327 179.240 176.870 0.072 0.000 1.073 102 L CA 2.117 57.004 54.840 0.078 0.000 0.748 102 L CB -1.342 40.746 42.059 0.049 0.000 0.891 102 L HN 0.188 nan 8.230 nan 0.000 0.431 103 A N -0.854 121.983 122.820 0.029 0.000 1.851 103 A HA -0.257 4.063 4.320 0.000 0.000 0.216 103 A C 2.527 180.130 177.584 0.033 0.000 1.195 103 A CA 1.838 53.885 52.037 0.016 0.000 0.622 103 A CB -0.637 18.362 19.000 -0.001 0.000 0.831 103 A HN 0.332 nan 8.150 nan 0.000 0.444 104 R N -1.363 119.159 120.500 0.037 0.000 2.139 104 R HA -0.234 4.106 4.340 0.000 0.000 0.243 104 R C 2.172 178.530 176.300 0.096 0.000 1.145 104 R CA 1.904 58.030 56.100 0.043 0.000 0.976 104 R CB -0.505 29.809 30.300 0.025 0.000 0.866 104 R HN 0.885 nan 8.270 nan 0.000 0.449 105 H N -0.080 118.983 119.070 -0.012 0.000 2.389 105 H HA -0.037 4.519 4.556 0.000 0.000 0.299 105 H C 1.449 176.774 175.328 -0.005 0.000 1.081 105 H CA 0.991 57.034 56.048 -0.008 0.000 1.345 105 H CB 0.225 29.983 29.762 -0.007 0.000 1.393 105 H HN 0.125 nan 8.280 nan 0.000 0.520 106 R N 0.641 121.130 120.500 -0.019 0.000 2.377 106 R HA -0.061 4.279 4.340 0.000 0.000 0.207 106 R C 0.166 176.446 176.300 -0.034 0.000 1.075 106 R CA 0.385 56.430 56.100 -0.092 0.000 1.035 106 R CB 0.161 30.426 30.300 -0.058 0.000 0.857 106 R HN 0.242 nan 8.270 nan 0.000 0.475 107 K N -0.188 120.221 120.400 0.015 0.000 3.192 107 K HA -0.158 4.162 4.320 0.000 0.000 0.278 107 K C -0.178 176.426 176.600 0.007 0.000 1.164 107 K CA 0.854 57.152 56.287 0.020 0.000 0.816 107 K CB -1.953 30.553 32.500 0.010 0.000 1.256 107 K HN 0.264 nan 8.250 nan 0.000 0.497 108 S N -0.520 115.184 115.700 0.007 0.000 2.768 108 S HA 0.659 5.129 4.470 0.000 0.000 0.300 108 S C 0.905 175.506 174.600 0.003 0.000 1.122 108 S CA 0.293 58.494 58.200 0.001 0.000 0.995 108 S CB 1.569 64.766 63.200 -0.005 0.000 1.195 108 S HN 0.418 nan 8.310 nan 0.000 0.547 109 S N -0.495 115.204 115.700 -0.001 0.000 2.800 109 S HA 0.266 4.736 4.470 0.000 0.000 0.266 109 S C -0.322 174.275 174.600 -0.006 0.000 1.029 109 S CA -0.343 57.856 58.200 -0.003 0.000 1.302 109 S CB 0.148 63.347 63.200 -0.003 0.000 1.212 109 S HN 0.518 nan 8.310 nan 0.000 0.683 110 T N 3.163 117.713 114.554 -0.006 0.000 2.758 110 T HA 0.471 4.822 4.350 0.000 0.000 0.285 110 T C -0.522 174.172 174.700 -0.010 0.000 0.981 110 T CA -0.448 61.647 62.100 -0.008 0.000 0.965 110 T CB 1.341 70.205 68.868 -0.007 0.000 0.927 110 T HN 0.332 nan 8.240 nan 0.000 0.448 111 L N 4.216 125.431 121.223 -0.013 0.000 2.410 111 L HA 0.318 4.659 4.340 0.000 0.000 0.273 111 L C 0.206 177.067 176.870 -0.014 0.000 1.144 111 L CA 0.259 55.089 54.840 -0.016 0.000 0.863 111 L CB 0.336 42.382 42.059 -0.022 0.000 1.140 111 L HN 0.685 nan 8.230 nan 0.000 0.463 112 E N 2.707 122.899 120.200 -0.013 0.000 2.343 112 E HA 0.156 4.507 4.350 0.000 0.000 0.270 112 E C 0.754 177.347 176.600 -0.010 0.000 0.895 112 E CA -0.867 55.527 56.400 -0.010 0.000 0.767 112 E CB 2.300 31.995 29.700 -0.008 0.000 1.248 112 E HN 0.345 nan 8.360 nan 0.000 0.440 113 V N 2.120 122.029 119.914 -0.008 0.000 2.277 113 V HA -0.396 3.724 4.120 0.000 0.000 0.255 113 V C 1.777 177.867 176.094 -0.007 0.000 1.074 113 V CA 2.327 64.623 62.300 -0.007 0.000 1.058 113 V CB -0.746 31.076 31.823 -0.002 0.000 0.656 113 V HN 0.656 nan 8.190 nan 0.000 0.449 114 K N 0.624 121.022 120.400 -0.004 0.000 2.071 114 K HA -0.245 4.075 4.320 0.000 0.000 0.217 114 K C 1.746 178.344 176.600 -0.004 0.000 1.054 114 K CA 2.272 58.557 56.287 -0.003 0.000 0.937 114 K CB -0.964 31.535 32.500 -0.002 0.000 0.719 114 K HN 0.586 nan 8.250 nan 0.000 0.454 115 D N 0.071 120.468 120.400 -0.004 0.000 2.092 115 D HA -0.129 4.511 4.640 0.000 0.000 0.193 115 D C 2.052 178.358 176.300 0.010 0.000 0.994 115 D CA 1.571 55.572 54.000 0.002 0.000 0.828 115 D CB -0.348 40.447 40.800 -0.008 0.000 0.963 115 D HN -0.006 nan 8.370 nan 0.000 0.450 116 V N 1.255 121.167 119.914 -0.003 0.000 2.295 116 V HA -0.257 3.863 4.120 0.000 0.000 0.246 116 V C 2.683 178.784 176.094 0.012 0.000 1.049 116 V CA 1.723 64.025 62.300 0.003 0.000 1.024 116 V CB -0.677 31.131 31.823 -0.024 0.000 0.648 116 V HN 0.213 nan 8.190 nan 0.000 0.447 117 Q N -0.493 119.295 119.800 -0.020 0.000 2.096 117 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 117 Q C 2.286 178.223 176.000 -0.105 0.000 0.982 117 Q CA 2.103 57.866 55.803 -0.066 0.000 0.850 117 Q CB -0.225 28.482 28.738 -0.052 0.000 0.901 117 Q HN 0.537 nan 8.270 nan 0.000 0.422 118 L N 0.390 121.585 121.223 -0.048 0.000 2.042 118 L HA -0.210 4.130 4.340 0.000 0.000 0.210 118 L C 2.325 179.182 176.870 -0.021 0.000 1.076 118 L CA 2.579 57.393 54.840 -0.044 0.000 0.749 118 L CB -0.851 41.212 42.059 0.007 0.000 0.893 118 L HN 0.408 nan 8.230 nan 0.000 0.432 119 H N -1.042 117.998 119.070 -0.049 0.000 2.326 119 H HA -0.108 4.448 4.556 0.000 0.000 0.301 119 H C 2.107 177.457 175.328 0.037 0.000 1.081 119 H CA 2.172 58.216 56.048 -0.007 0.000 1.334 119 H CB -0.242 29.525 29.762 0.008 0.000 1.385 119 H HN 0.358 nan 8.280 nan 0.000 0.504 120 L N 0.241 121.420 121.223 -0.073 0.000 2.013 120 L HA -0.203 4.137 4.340 0.000 0.000 0.212 120 L C 2.479 179.233 176.870 -0.193 0.000 1.073 120 L CA 2.008 56.809 54.840 -0.066 0.000 0.753 120 L CB -0.495 41.522 42.059 -0.070 0.000 0.890 120 L HN 0.474 nan 8.230 nan 0.000 0.432 121 E N -0.223 119.727 120.200 -0.416 0.000 2.051 121 E HA -0.207 4.143 4.350 0.000 0.000 0.192 121 E C 2.368 178.775 176.600 -0.322 0.000 0.991 121 E CA 1.090 57.043 56.400 -0.745 0.000 0.799 121 E CB -0.063 28.962 29.700 -1.125 0.000 0.748 121 E HN 0.452 nan 8.360 nan 0.000 0.449 122 R N 0.182 120.556 120.500 -0.211 0.000 2.062 122 R HA -0.037 4.303 4.340 0.000 0.000 0.226 122 R C 2.183 178.390 176.300 -0.156 0.000 1.125 122 R CA 0.922 56.955 56.100 -0.112 0.000 0.966 122 R CB 0.051 30.314 30.300 -0.062 0.000 0.861 122 R HN 0.112 nan 8.270 nan 0.000 0.433 123 Q N -1.608 118.013 119.800 -0.299 0.000 2.396 123 Q HA -0.011 4.329 4.340 0.000 0.000 0.209 123 Q C 0.939 176.576 176.000 -0.604 0.000 0.906 123 Q CA 0.785 56.314 55.803 -0.457 0.000 0.927 123 Q CB 0.391 28.760 28.738 -0.616 0.000 1.069 123 Q HN 0.419 nan 8.270 nan 0.000 0.523 124 W N 1.240 122.417 121.300 -0.205 0.000 2.868 124 W HA 0.250 4.910 4.660 0.000 0.000 0.320 124 W C 0.514 177.006 176.519 -0.045 0.000 1.076 124 W CA -0.339 56.956 57.345 -0.083 0.000 1.576 124 W CB 0.519 29.962 29.460 -0.028 0.000 1.030 124 W HN 0.118 nan 8.180 nan 0.000 0.558 128 I N 0.000 120.644 120.570 0.123 0.000 0.000 128 I HA 0.000 4.170 4.170 0.000 0.000 0.000 128 I CA 0.000 61.358 61.300 0.096 0.000 0.000 128 I CB 0.000 38.034 38.000 0.056 0.000 0.000 128 I HN 0.000 nan 8.210 nan 0.000 0.000