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 1r0n_1_A DATA FIRST_RESID 99 DATA SEQUENCE HICAICGDRS SGKHYGVYSC EGCKGFFKRT VRKDLTYTCR DNKDCLIDKR DATA SEQUENCE QRNRCQYCRY QKCLAMGMKR EAVQAAAA 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 99 H HA 0.000 nan 4.556 nan 0.000 0.000 99 H C 0.000 175.247 175.328 -0.134 0.000 0.000 99 H CA 0.000 55.897 56.048 -0.251 0.000 0.000 99 H CB 0.000 29.455 29.762 -0.512 0.000 0.000 100 I N 0.911 121.482 120.570 0.002 0.000 2.530 100 I HA 0.190 4.361 4.170 0.000 0.000 0.297 100 I C 0.243 176.405 176.117 0.074 0.000 1.011 100 I CA -0.788 60.527 61.300 0.025 0.000 1.107 100 I CB 1.490 39.489 38.000 -0.003 0.000 1.285 100 I HN 0.699 nan 8.210 nan 0.000 0.436 101 C N 5.626 124.970 119.300 0.074 0.000 2.648 101 C HA 0.355 4.815 4.460 0.000 0.000 0.415 101 C C 1.727 176.757 174.990 0.066 0.000 1.366 101 C CA -0.112 58.958 59.018 0.087 0.000 1.756 101 C CB -0.331 27.447 27.740 0.064 0.000 2.549 101 C HN 0.923 nan 8.230 nan 0.000 0.597 102 A N 5.381 128.247 122.820 0.077 0.000 2.167 102 A HA 0.090 4.410 4.320 0.000 0.000 0.214 102 A C 1.610 179.206 177.584 0.019 0.000 1.151 102 A CA 1.007 53.075 52.037 0.051 0.000 0.735 102 A CB -0.245 18.789 19.000 0.057 0.000 0.802 102 A HN 0.849 nan 8.150 nan 0.000 0.467 103 I N -1.322 119.257 120.570 0.015 0.000 3.645 103 I HA 0.019 4.189 4.170 0.000 0.000 0.300 103 I C 1.786 177.899 176.117 -0.008 0.000 1.260 103 I CA 0.973 62.270 61.300 -0.004 0.000 1.365 103 I CB -0.658 37.339 38.000 -0.006 0.000 1.077 103 I HN 0.662 nan 8.210 nan 0.000 0.439 104 C N -1.711 117.589 119.300 0.001 0.000 4.491 104 C HA 0.602 5.063 4.460 0.000 0.000 0.458 104 C C 1.548 176.537 174.990 -0.002 0.000 1.644 104 C CA 0.359 59.372 59.018 -0.008 0.000 2.151 104 C CB 0.548 28.278 27.740 -0.017 0.000 3.250 104 C HN 0.555 nan 8.230 nan 0.000 0.648 105 G N 1.692 110.498 108.800 0.009 0.000 2.141 105 G HA2 -0.134 3.827 3.960 0.000 0.000 0.242 105 G HA3 -0.134 3.827 3.960 0.000 0.000 0.242 105 G C -0.363 174.542 174.900 0.009 0.000 0.982 105 G CA 0.624 45.728 45.100 0.007 0.000 0.662 105 G HN 0.746 nan 8.290 nan 0.000 0.527 106 D N -0.084 120.325 120.400 0.015 0.000 2.433 106 D HA 0.484 5.124 4.640 0.000 0.000 0.255 106 D C 1.141 177.458 176.300 0.030 0.000 1.226 106 D CA -0.628 53.383 54.000 0.017 0.000 1.015 106 D CB 0.478 41.289 40.800 0.019 0.000 1.091 106 D HN 0.332 nan 8.370 nan 0.000 0.527 107 R N -0.219 120.300 120.500 0.031 0.000 2.641 107 R HA 0.297 4.637 4.340 0.000 0.000 0.269 107 R C -0.131 176.217 176.300 0.079 0.000 1.074 107 R CA -0.137 55.989 56.100 0.043 0.000 1.133 107 R CB 0.708 31.028 30.300 0.034 0.000 1.029 107 R HN 0.185 nan 8.270 nan 0.000 0.488 108 S N 0.024 115.790 115.700 0.110 0.000 2.482 108 S HA 0.187 4.657 4.470 0.000 0.000 0.303 108 S C 0.588 175.306 174.600 0.196 0.000 1.091 108 S CA -0.823 57.481 58.200 0.173 0.000 1.057 108 S CB 1.678 65.009 63.200 0.217 0.000 1.031 108 S HN 0.603 nan 8.310 nan 0.000 0.485 109 S N 3.461 119.294 115.700 0.221 0.000 2.371 109 S HA 0.378 4.848 4.470 0.000 0.000 0.224 109 S C 1.104 175.795 174.600 0.152 0.000 1.029 109 S CA 0.502 58.821 58.200 0.197 0.000 0.978 109 S CB -0.435 62.924 63.200 0.265 0.000 0.833 109 S HN 1.190 nan 8.310 nan 0.000 0.466 110 G N 0.513 109.352 108.800 0.065 0.000 2.348 110 G HA2 0.371 4.331 3.960 0.000 0.000 0.296 110 G HA3 0.371 4.331 3.960 0.000 0.000 0.296 110 G C -1.736 172.978 174.900 -0.311 0.000 1.258 110 G CA -0.979 44.069 45.100 -0.085 0.000 0.868 110 G HN 0.133 nan 8.290 nan 0.000 0.488 111 K N 0.476 120.555 120.400 -0.535 0.000 2.350 111 K HA 0.411 4.731 4.320 0.000 0.000 0.279 111 K C -0.987 175.192 176.600 -0.702 0.000 1.027 111 K CA -0.241 55.659 56.287 -0.644 0.000 0.969 111 K CB 0.192 32.277 32.500 -0.692 0.000 0.954 111 K HN 0.540 nan 8.250 nan 0.000 0.474 112 H N 3.695 122.602 119.070 -0.272 0.000 2.744 112 H HA 0.100 4.656 4.556 0.000 0.000 0.339 112 H C -0.617 174.507 175.328 -0.340 0.000 1.004 112 H CA -0.405 55.395 56.048 -0.413 0.000 1.257 112 H CB 0.844 30.353 29.762 -0.421 0.000 1.552 112 H HN 0.804 nan 8.280 nan 0.000 0.522 113 Y N 0.903 121.258 120.300 0.091 0.000 4.538 113 Y HA -0.306 4.245 4.550 0.000 0.000 0.225 113 Y C 1.325 177.211 175.900 -0.023 0.000 1.074 113 Y CA 0.902 59.048 58.100 0.077 0.000 1.942 113 Y CB -1.505 37.070 38.460 0.193 0.000 1.618 113 Y HN 1.048 nan 8.280 nan 0.000 0.642 114 G N -0.752 108.035 108.800 -0.022 0.000 2.288 114 G HA2 0.093 4.053 3.960 0.000 0.000 0.205 114 G HA3 0.093 4.053 3.960 0.000 0.000 0.205 114 G C -0.715 174.099 174.900 -0.144 0.000 1.071 114 G CA -0.110 44.937 45.100 -0.088 0.000 0.788 114 G HN 1.342 nan 8.290 nan 0.000 0.491 115 V N -0.781 119.007 119.914 -0.210 0.000 2.825 115 V HA 0.400 4.520 4.120 0.000 0.000 0.250 115 V C -0.738 175.242 176.094 -0.190 0.000 1.755 115 V CA -1.502 60.678 62.300 -0.201 0.000 0.875 115 V CB 0.487 32.243 31.823 -0.111 0.000 1.280 115 V HN 0.818 nan 8.190 nan 0.000 0.477 116 Y N 5.553 125.798 120.300 -0.091 0.000 2.804 116 Y HA 0.442 4.992 4.550 0.000 0.000 0.338 116 Y C 1.176 177.073 175.900 -0.006 0.000 1.252 116 Y CA 1.504 59.553 58.100 -0.085 0.000 1.576 116 Y CB 0.418 38.832 38.460 -0.078 0.000 1.223 116 Y HN 0.880 nan 8.280 nan 0.000 0.536 117 S N 2.121 117.942 115.700 0.201 0.000 2.732 117 S HA 0.810 5.280 4.470 0.000 0.000 0.293 117 S C -0.458 174.270 174.600 0.213 0.000 1.159 117 S CA -1.023 57.285 58.200 0.180 0.000 0.847 117 S CB 1.055 64.338 63.200 0.137 0.000 1.169 117 S HN 0.792 nan 8.310 nan 0.000 0.501 118 C N -0.041 119.333 119.300 0.124 0.000 2.345 118 C HA 0.728 5.188 4.460 0.000 0.000 0.370 118 C C 1.764 176.764 174.990 0.017 0.000 1.209 118 C CA -0.583 58.486 59.018 0.085 0.000 2.133 118 C CB 0.552 28.327 27.740 0.059 0.000 2.293 118 C HN 0.919 nan 8.230 nan 0.000 0.544 119 E N 1.249 121.446 120.200 -0.005 0.000 2.097 119 E HA -0.090 4.260 4.350 0.000 0.000 0.196 119 E C 2.165 178.765 176.600 0.001 0.000 1.000 119 E CA 2.089 58.460 56.400 -0.049 0.000 0.804 119 E CB -0.995 28.699 29.700 -0.011 0.000 0.740 119 E HN 1.018 nan 8.360 nan 0.000 0.454 120 G N 0.909 109.728 108.800 0.031 0.000 2.545 120 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 120 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 120 G C 1.963 176.936 174.900 0.121 0.000 1.218 120 G CA 1.278 46.414 45.100 0.059 0.000 0.787 120 G HN 0.365 nan 8.290 nan 0.000 0.571 121 C N 0.385 119.752 119.300 0.112 0.000 2.422 121 C HA 0.039 4.499 4.460 0.000 0.000 0.279 121 C C 2.754 177.916 174.990 0.287 0.000 1.305 121 C CA 1.129 60.266 59.018 0.198 0.000 1.757 121 C CB -0.676 27.140 27.740 0.125 0.000 1.962 121 C HN 0.637 nan 8.230 nan 0.000 0.499 122 K N 0.959 121.457 120.400 0.164 0.000 1.973 122 K HA -0.128 4.192 4.320 0.000 0.000 0.212 122 K C 2.173 178.995 176.600 0.371 0.000 1.047 122 K CA 2.095 58.505 56.287 0.204 0.000 0.937 122 K CB -0.759 31.579 32.500 -0.270 0.000 0.721 122 K HN 0.437 nan 8.250 nan 0.000 0.440 123 G N 0.744 109.671 108.800 0.211 0.000 2.440 123 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 123 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 123 G C 1.372 176.414 174.900 0.236 0.000 1.154 123 G CA 0.860 46.080 45.100 0.199 0.000 0.767 123 G HN 0.452 nan 8.290 nan 0.000 0.552 124 F N 0.936 120.978 119.950 0.153 0.000 2.065 124 F HA -0.080 4.447 4.527 0.000 0.000 0.298 124 F C 2.182 178.119 175.800 0.227 0.000 1.112 124 F CA 1.603 59.697 58.000 0.156 0.000 1.212 124 F CB -0.632 38.453 39.000 0.142 0.000 0.975 124 F HN 0.129 nan 8.300 nan 0.000 0.476 125 F N 1.446 121.451 119.950 0.093 0.000 2.091 125 F HA -0.221 4.306 4.527 0.000 0.000 0.299 125 F C 2.567 178.284 175.800 -0.139 0.000 1.103 125 F CA 2.404 60.396 58.000 -0.014 0.000 1.228 125 F CB -0.895 38.195 39.000 0.150 0.000 0.984 125 F HN 0.069 nan 8.300 nan 0.000 0.477 126 K N 0.188 120.527 120.400 -0.101 0.000 1.978 126 K HA -0.226 4.094 4.320 0.000 0.000 0.214 126 K C 2.312 178.755 176.600 -0.261 0.000 1.049 126 K CA 1.981 58.112 56.287 -0.260 0.000 0.939 126 K CB -0.305 32.192 32.500 -0.005 0.000 0.721 126 K HN 0.177 nan 8.250 nan 0.000 0.441 127 R N -0.165 120.243 120.500 -0.154 0.000 2.117 127 R HA -0.118 4.222 4.340 0.000 0.000 0.243 127 R C 2.335 178.484 176.300 -0.251 0.000 1.143 127 R CA 1.939 57.948 56.100 -0.152 0.000 0.968 127 R CB -0.507 29.752 30.300 -0.069 0.000 0.863 127 R HN 0.360 nan 8.270 nan 0.000 0.444 128 T N 0.366 114.692 114.554 -0.379 0.000 2.777 128 T HA -0.062 4.288 4.350 0.000 0.000 0.266 128 T C 1.976 176.383 174.700 -0.489 0.000 1.040 128 T CA 1.244 63.060 62.100 -0.473 0.000 1.141 128 T CB -0.011 68.469 68.868 -0.646 0.000 0.868 128 T HN 0.015 nan 8.240 nan 0.000 0.444 129 V N 1.199 120.795 119.914 -0.531 0.000 2.346 129 V HA -0.024 4.096 4.120 0.000 0.000 0.244 129 V C 2.624 178.525 176.094 -0.322 0.000 1.037 129 V CA 1.165 63.187 62.300 -0.462 0.000 1.029 129 V CB -0.501 30.948 31.823 -0.623 0.000 0.663 129 V HN 0.289 nan 8.190 nan 0.000 0.454 130 R N 0.371 120.694 120.500 -0.295 0.000 2.139 130 R HA -0.187 4.153 4.340 0.000 0.000 0.243 130 R C 2.125 178.327 176.300 -0.163 0.000 1.145 130 R CA 1.473 57.455 56.100 -0.198 0.000 0.976 130 R CB -0.171 30.034 30.300 -0.158 0.000 0.866 130 R HN 0.423 nan 8.270 nan 0.000 0.449 131 K N 0.523 120.812 120.400 -0.184 0.000 2.387 131 K HA -0.048 4.272 4.320 0.000 0.000 0.203 131 K C -0.588 175.900 176.600 -0.187 0.000 1.030 131 K CA -0.037 56.156 56.287 -0.156 0.000 1.099 131 K CB 0.497 32.917 32.500 -0.134 0.000 0.863 131 K HN -0.042 nan 8.250 nan 0.000 0.529 132 D N 1.830 122.091 120.400 -0.232 0.000 3.478 132 D HA -0.202 4.438 4.640 0.000 0.000 0.219 132 D C -1.158 174.965 176.300 -0.296 0.000 1.143 132 D CA 0.741 54.588 54.000 -0.255 0.000 1.047 132 D CB -0.719 39.973 40.800 -0.181 0.000 0.820 132 D HN 0.266 nan 8.370 nan 0.000 0.393 133 L N 2.136 123.099 121.223 -0.433 0.000 2.334 133 L HA 0.566 4.907 4.340 0.000 0.000 0.272 133 L C 0.718 177.165 176.870 -0.704 0.000 1.020 133 L CA -0.723 53.784 54.840 -0.555 0.000 0.812 133 L CB 2.150 43.802 42.059 -0.679 0.000 1.264 133 L HN 0.143 nan 8.230 nan 0.000 0.439 134 T N 0.012 114.201 114.554 -0.609 0.000 2.812 134 T HA 0.565 4.915 4.350 0.000 0.000 0.282 134 T C -0.816 173.636 174.700 -0.414 0.000 0.990 134 T CA -0.535 61.311 62.100 -0.423 0.000 0.960 134 T CB 0.931 69.697 68.868 -0.170 0.000 0.948 134 T HN 0.138 nan 8.240 nan 0.000 0.438 135 Y N 0.564 120.939 120.300 0.125 0.000 2.593 135 Y HA 0.565 5.115 4.550 0.000 0.000 0.330 135 Y C 1.798 177.825 175.900 0.212 0.000 1.223 135 Y CA -0.939 57.280 58.100 0.198 0.000 1.350 135 Y CB 0.809 39.449 38.460 0.299 0.000 1.499 135 Y HN 0.593 nan 8.280 nan 0.000 0.554 136 T N -1.313 113.415 114.554 0.289 0.000 3.238 136 T HA 0.129 4.479 4.350 0.000 0.000 0.242 136 T C -0.573 173.999 174.700 -0.213 0.000 0.980 136 T CA 0.801 62.909 62.100 0.014 0.000 1.235 136 T CB 0.035 68.916 68.868 0.022 0.000 1.069 136 T HN 0.797 nan 8.240 nan 0.000 0.407 137 C N 1.466 120.734 119.300 -0.053 0.000 0.168 137 C HA -0.104 4.357 4.460 0.000 0.000 0.017 137 C C 0.899 175.850 174.990 -0.064 0.000 0.171 137 C CA -0.656 58.318 59.018 -0.073 0.000 0.499 137 C CB -0.655 26.933 27.740 -0.254 0.000 3.212 137 C HN 0.692 nan 8.230 nan 0.000 1.118 138 R N 1.959 122.447 120.500 -0.021 0.000 2.189 138 R HA 0.226 4.566 4.340 0.000 0.000 0.203 138 R C 1.100 177.387 176.300 -0.021 0.000 1.012 138 R CA 1.915 58.004 56.100 -0.018 0.000 1.015 138 R CB -0.047 30.252 30.300 -0.001 0.000 0.938 138 R HN 0.855 nan 8.270 nan 0.000 0.472 139 D N -0.945 119.445 120.400 -0.016 0.000 2.685 139 D HA 0.187 4.827 4.640 0.000 0.000 0.254 139 D C 0.537 176.827 176.300 -0.016 0.000 1.414 139 D CA 0.422 54.416 54.000 -0.009 0.000 1.145 139 D CB 0.167 40.970 40.800 0.005 0.000 0.941 139 D HN -0.106 nan 8.370 nan 0.000 0.250 140 N N -1.254 117.447 118.700 0.001 0.000 2.599 140 N HA 0.261 5.001 4.740 0.000 0.000 0.147 140 N C 0.325 175.858 175.510 0.038 0.000 1.447 140 N CA 0.168 53.224 53.050 0.009 0.000 1.107 140 N CB 0.337 38.840 38.487 0.026 0.000 1.169 140 N HN 0.077 nan 8.380 nan 0.000 0.388 141 K N -0.591 119.865 120.400 0.092 0.000 2.589 141 K HA 0.203 4.523 4.320 0.000 0.000 0.218 141 K C -0.151 176.521 176.600 0.119 0.000 1.468 141 K CA 0.203 56.600 56.287 0.184 0.000 1.002 141 K CB 0.247 32.871 32.500 0.207 0.000 1.200 141 K HN 0.104 nan 8.250 nan 0.000 0.614 142 D N 1.277 121.721 120.400 0.074 0.000 2.417 142 D HA -0.133 4.507 4.640 0.000 0.000 0.225 142 D C -0.015 176.311 176.300 0.043 0.000 0.983 142 D CA 0.277 54.307 54.000 0.049 0.000 0.949 142 D CB -0.774 40.046 40.800 0.033 0.000 0.879 142 D HN 0.207 nan 8.370 nan 0.000 0.520 143 C N 0.939 120.273 119.300 0.057 0.000 2.592 143 C HA 0.040 4.500 4.460 0.000 0.000 0.408 143 C C 2.101 177.105 174.990 0.024 0.000 1.436 143 C CA -0.783 58.259 59.018 0.039 0.000 1.595 143 C CB -1.527 26.243 27.740 0.051 0.000 2.487 143 C HN 0.450 nan 8.230 nan 0.000 0.610 144 L N 4.823 126.052 121.223 0.010 0.000 1.934 144 L HA -0.084 4.256 4.340 0.000 0.000 0.227 144 L C 0.695 177.560 176.870 -0.008 0.000 1.084 144 L CA 1.807 56.648 54.840 0.001 0.000 0.790 144 L CB -0.180 41.877 42.059 -0.003 0.000 0.896 144 L HN 0.794 nan 8.230 nan 0.000 0.437 145 I N -0.047 120.510 120.570 -0.021 0.000 7.870 145 I HA -0.234 3.936 4.170 0.000 0.000 0.126 145 I C -1.081 175.017 176.117 -0.032 0.000 1.847 145 I CA 0.721 61.999 61.300 -0.037 0.000 2.037 145 I CB -1.033 36.942 38.000 -0.041 0.000 3.728 145 I HN 0.742 nan 8.210 nan 0.000 0.169 146 D N 4.033 124.412 120.400 -0.036 0.000 2.970 146 D HA 0.295 4.935 4.640 0.000 0.000 0.344 146 D C 0.446 176.727 176.300 -0.031 0.000 1.365 146 D CA -0.436 53.548 54.000 -0.027 0.000 0.910 146 D CB 0.365 41.155 40.800 -0.018 0.000 1.445 146 D HN 0.489 nan 8.370 nan 0.000 0.532 147 K N -0.355 120.033 120.400 -0.020 0.000 2.281 147 K HA -0.071 4.249 4.320 0.000 0.000 0.203 147 K C 1.397 177.984 176.600 -0.022 0.000 1.046 147 K CA 0.995 57.271 56.287 -0.018 0.000 0.938 147 K CB 0.008 32.502 32.500 -0.009 0.000 0.737 147 K HN 0.256 nan 8.250 nan 0.000 0.458 148 R N 0.562 121.048 120.500 -0.022 0.000 2.074 148 R HA 0.084 4.424 4.340 0.000 0.000 0.218 148 R C 1.722 178.005 176.300 -0.029 0.000 1.137 148 R CA 0.952 57.039 56.100 -0.022 0.000 0.998 148 R CB 0.059 30.349 30.300 -0.016 0.000 0.895 148 R HN 0.223 nan 8.270 nan 0.000 0.442 149 Q N 0.895 120.676 119.800 -0.033 0.000 2.220 149 Q HA 0.083 4.423 4.340 0.000 0.000 0.205 149 Q C 1.319 177.283 176.000 -0.061 0.000 0.865 149 Q CA -0.182 55.598 55.803 -0.039 0.000 0.960 149 Q CB 0.744 29.465 28.738 -0.029 0.000 1.097 149 Q HN 0.277 nan 8.270 nan 0.000 0.493 150 R N 0.091 120.543 120.500 -0.080 0.000 2.159 150 R HA -0.088 4.253 4.340 0.000 0.000 0.237 150 R C 0.683 176.874 176.300 -0.181 0.000 1.131 150 R CA 1.180 57.201 56.100 -0.131 0.000 0.982 150 R CB -0.172 30.041 30.300 -0.145 0.000 0.868 150 R HN 0.149 nan 8.270 nan 0.000 0.453 151 N N 0.694 119.313 118.700 -0.134 0.000 2.322 151 N HA 0.060 4.801 4.740 0.000 0.000 0.194 151 N C 0.927 176.387 175.510 -0.084 0.000 1.126 151 N CA 0.069 53.042 53.050 -0.129 0.000 0.845 151 N CB 0.237 38.673 38.487 -0.084 0.000 0.976 151 N HN 0.325 nan 8.380 nan 0.000 0.475 152 R N -0.160 120.299 120.500 -0.069 0.000 2.193 152 R HA 0.073 4.413 4.340 0.000 0.000 0.213 152 R C 0.355 176.638 176.300 -0.028 0.000 1.055 152 R CA 0.399 56.476 56.100 -0.037 0.000 0.995 152 R CB 0.170 30.454 30.300 -0.025 0.000 0.893 152 R HN 0.069 nan 8.270 nan 0.000 0.459 153 C N 0.584 119.855 119.300 -0.048 0.000 2.982 153 C HA 0.208 4.668 4.460 0.000 0.000 0.372 153 C C 1.136 176.086 174.990 -0.066 0.000 1.061 153 C CA -0.763 58.246 59.018 -0.015 0.000 1.309 153 C CB 0.957 28.718 27.740 0.035 0.000 1.766 153 C HN 0.441 nan 8.230 nan 0.000 0.504 154 Q N 1.940 121.664 119.800 -0.127 0.000 2.170 154 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 154 Q C 1.285 177.154 176.000 -0.218 0.000 0.976 154 Q CA 2.112 57.722 55.803 -0.321 0.000 0.858 154 Q CB 0.015 28.391 28.738 -0.604 0.000 0.907 154 Q HN 0.958 nan 8.270 nan 0.000 0.433 155 Y N 0.385 120.627 120.300 -0.097 0.000 2.097 155 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 155 Y C 2.152 178.166 175.900 0.190 0.000 1.152 155 Y CA 1.544 59.745 58.100 0.169 0.000 1.136 155 Y CB -0.355 38.222 38.460 0.196 0.000 0.975 155 Y HN 0.118 nan 8.280 nan 0.000 0.498 156 C N 0.586 120.033 119.300 0.245 0.000 2.448 156 C HA -0.040 4.420 4.460 0.000 0.000 0.280 156 C C 2.746 177.755 174.990 0.032 0.000 1.398 156 C CA 0.952 60.051 59.018 0.134 0.000 1.774 156 C CB -1.374 26.459 27.740 0.155 0.000 1.888 156 C HN 0.536 nan 8.230 nan 0.000 0.519 157 R N -0.384 120.114 120.500 -0.004 0.000 2.062 157 R HA -0.106 4.234 4.340 0.000 0.000 0.226 157 R C 2.278 178.696 176.300 0.197 0.000 1.125 157 R CA 1.335 57.395 56.100 -0.066 0.000 0.966 157 R CB -0.498 29.505 30.300 -0.495 0.000 0.861 157 R HN 0.585 nan 8.270 nan 0.000 0.433 158 Y N 1.516 122.024 120.300 0.347 0.000 2.181 158 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 158 Y C 2.299 178.286 175.900 0.145 0.000 1.146 158 Y CA 1.814 60.169 58.100 0.424 0.000 1.164 158 Y CB -0.253 38.404 38.460 0.329 0.000 0.982 158 Y HN 0.134 nan 8.280 nan 0.000 0.515 159 Q N 0.211 119.980 119.800 -0.051 0.000 2.170 159 Q HA -0.238 4.103 4.340 0.000 0.000 0.203 159 Q C 2.242 178.162 176.000 -0.134 0.000 0.976 159 Q CA 1.730 57.422 55.803 -0.185 0.000 0.858 159 Q CB -0.112 28.514 28.738 -0.186 0.000 0.907 159 Q HN 0.486 nan 8.270 nan 0.000 0.433 160 K N -0.627 119.732 120.400 -0.070 0.000 2.155 160 K HA -0.085 4.235 4.320 0.000 0.000 0.203 160 K C 2.002 178.544 176.600 -0.098 0.000 1.052 160 K CA 0.947 57.198 56.287 -0.061 0.000 0.948 160 K CB 0.002 32.482 32.500 -0.032 0.000 0.728 160 K HN 0.241 nan 8.250 nan 0.000 0.448 161 C N 0.689 119.919 119.300 -0.118 0.000 2.432 161 C HA -0.085 4.375 4.460 0.000 0.000 0.277 161 C C 2.350 177.150 174.990 -0.318 0.000 1.249 161 C CA 0.277 59.163 59.018 -0.219 0.000 1.725 161 C CB -0.725 26.884 27.740 -0.219 0.000 2.028 161 C HN 0.452 nan 8.230 nan 0.000 0.477 162 L N 1.345 122.367 121.223 -0.335 0.000 2.012 162 L HA -0.051 4.289 4.340 0.000 0.000 0.210 162 L C 2.224 178.995 176.870 -0.165 0.000 1.073 162 L CA 1.966 56.647 54.840 -0.266 0.000 0.748 162 L CB -1.352 40.540 42.059 -0.278 0.000 0.891 162 L HN 0.306 nan 8.230 nan 0.000 0.431 163 A N -1.893 120.847 122.820 -0.133 0.000 2.711 163 A HA 0.206 4.527 4.320 0.000 0.000 0.242 163 A C 1.233 178.771 177.584 -0.075 0.000 1.607 163 A CA 0.598 52.585 52.037 -0.083 0.000 1.370 163 A CB -0.758 18.207 19.000 -0.058 0.000 0.934 163 A HN 0.484 nan 8.150 nan 0.000 0.628 164 M N -2.511 117.034 119.600 -0.092 0.000 3.592 164 M HA 0.227 4.707 4.480 0.000 0.000 0.539 164 M C 0.336 176.581 176.300 -0.093 0.000 1.597 164 M CA 0.939 56.193 55.300 -0.076 0.000 0.862 164 M CB 0.399 32.958 32.600 -0.068 0.000 2.096 164 M HN 0.882 nan 8.290 nan 0.000 0.727 165 G N 0.271 108.999 108.800 -0.120 0.000 2.291 165 G HA2 0.337 4.297 3.960 0.000 0.000 0.249 165 G HA3 0.337 4.297 3.960 0.000 0.000 0.249 165 G C -0.754 174.046 174.900 -0.167 0.000 1.340 165 G CA -0.441 44.589 45.100 -0.117 0.000 1.017 165 G HN 0.349 nan 8.290 nan 0.000 0.470 166 M N -1.689 117.828 119.600 -0.139 0.000 7.319 166 M HA -0.171 4.310 4.480 0.000 0.000 0.181 166 M C 0.400 176.738 176.300 0.063 0.000 0.480 166 M CA 1.931 57.150 55.300 -0.134 0.000 1.311 166 M CB -1.051 31.003 32.600 -0.909 0.000 0.421 166 M HN 1.547 nan 8.290 nan 0.000 0.200 167 K N -1.229 119.385 120.400 0.357 0.000 8.008 167 K HA 0.155 4.475 4.320 0.000 0.000 0.233 167 K C 0.468 177.179 176.600 0.185 0.000 1.585 167 K CA 0.752 57.203 56.287 0.274 0.000 0.934 167 K CB -0.510 32.058 32.500 0.114 0.000 0.525 167 K HN 0.605 nan 8.250 nan 0.000 0.454 168 R N 1.327 121.884 120.500 0.095 0.000 1.967 168 R HA 0.180 4.520 4.340 0.000 0.000 0.184 168 R C 0.773 177.095 176.300 0.037 0.000 1.350 168 R CA 1.393 57.511 56.100 0.030 0.000 1.232 168 R CB -0.435 29.880 30.300 0.024 0.000 0.813 168 R HN 0.501 nan 8.270 nan 0.000 0.512 169 E N -0.225 120.014 120.200 0.065 0.000 4.392 169 E HA -0.413 3.938 4.350 0.000 0.000 0.198 169 E C 1.545 178.200 176.600 0.091 0.000 1.348 169 E CA 2.267 58.733 56.400 0.111 0.000 2.200 169 E CB -1.532 28.288 29.700 0.201 0.000 1.923 169 E HN 0.518 nan 8.360 nan 0.000 0.270 170 A N 0.995 123.800 122.820 -0.025 0.000 1.948 170 A HA -0.122 4.198 4.320 0.000 0.000 0.220 170 A C 1.497 178.977 177.584 -0.173 0.000 1.177 170 A CA 1.587 53.421 52.037 -0.337 0.000 0.636 170 A CB -0.510 17.917 19.000 -0.955 0.000 0.815 170 A HN 0.222 nan 8.150 nan 0.000 0.449 171 V N 1.111 120.941 119.914 -0.140 0.000 2.427 171 V HA -0.031 4.089 4.120 0.000 0.000 0.240 171 V C 0.919 176.989 176.094 -0.041 0.000 1.128 171 V CA 1.091 63.330 62.300 -0.102 0.000 1.262 171 V CB -0.678 31.096 31.823 -0.083 0.000 1.277 171 V HN 0.627 nan 8.190 nan 0.000 0.482 172 Q N 3.266 123.050 119.800 -0.026 0.000 2.201 172 Q HA 0.587 4.927 4.340 0.000 0.000 0.236 172 Q C 0.748 176.745 176.000 -0.005 0.000 0.857 172 Q CA 0.642 56.450 55.803 0.008 0.000 1.025 172 Q CB 0.277 29.042 28.738 0.044 0.000 1.124 172 Q HN 0.972 nan 8.270 nan 0.000 0.473 173 A N -0.392 122.413 122.820 -0.025 0.000 6.880 173 A HA -0.012 4.308 4.320 0.000 0.000 0.254 173 A C 0.027 177.598 177.584 -0.021 0.000 2.140 173 A CA 0.339 52.360 52.037 -0.026 0.000 0.766 173 A CB -1.382 17.609 19.000 -0.016 0.000 0.986 173 A HN 0.796 nan 8.150 nan 0.000 0.395 174 A N -0.265 122.542 122.820 -0.022 0.000 2.328 174 A HA 0.791 5.111 4.320 0.000 0.000 0.284 174 A C 1.482 179.062 177.584 -0.007 0.000 1.160 174 A CA 1.484 53.511 52.037 -0.017 0.000 0.818 174 A CB -0.097 18.890 19.000 -0.022 0.000 1.087 174 A HN 2.793 nan 8.150 nan 0.000 0.504 175 A N 0.921 123.741 122.820 -0.001 0.000 3.737 175 A HA 0.072 4.393 4.320 0.000 0.000 0.260 175 A C 1.333 178.923 177.584 0.009 0.000 1.021 175 A CA 1.392 53.431 52.037 0.005 0.000 1.356 175 A CB -2.400 16.601 19.000 0.001 0.000 1.043 175 A HN 2.698 nan 8.150 nan 0.000 0.877 176 A N 0.000 122.826 122.820 0.010 0.000 2.254 176 A HA 0.000 4.320 4.320 0.000 0.000 0.244 176 A CA 0.000 52.046 52.037 0.014 0.000 0.836 176 A CB 0.000 19.008 19.000 0.014 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486