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 3noh_1_A DATA FIRST_RESID 46 DATA SEQUENCE SAQLEGSYIF CXNPLLDKLS DEDIREQLKA FVTGKTDSIR TDTELSFDIY DATA SEQUENCE VSETDYALIR YADSLCERLN DAGADVQIKQ YSGTXLRSRA VSGKYEAFLS DATA SEQUENCE ESDLVSTDAL ENADYIILDS AE 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 46 S HA 0.000 nan 4.470 nan 0.000 0.327 46 S C 0.000 174.646 174.600 0.076 0.000 1.055 46 S CA 0.000 58.231 58.200 0.051 0.000 1.107 46 S CB 0.000 63.224 63.200 0.040 0.000 0.593 47 A N 2.003 124.893 122.820 0.118 0.000 2.531 47 A HA 0.560 4.881 4.320 0.001 0.000 0.236 47 A C -0.001 177.644 177.584 0.101 0.000 1.062 47 A CA 0.467 52.580 52.037 0.128 0.000 0.760 47 A CB 0.092 19.209 19.000 0.195 0.000 0.995 47 A HN 0.667 nan 8.150 nan 0.000 0.501 48 Q N 0.672 120.522 119.800 0.084 0.000 2.387 48 Q HA 0.586 4.927 4.340 0.001 0.000 0.273 48 Q C -1.023 175.026 176.000 0.082 0.000 1.089 48 Q CA -0.783 55.063 55.803 0.071 0.000 0.824 48 Q CB 1.981 30.753 28.738 0.057 0.000 1.367 48 Q HN 0.705 nan 8.270 nan 0.000 0.443 49 L N 1.488 122.744 121.223 0.054 0.000 2.453 49 L HA 0.241 4.582 4.340 0.001 0.000 0.272 49 L C 0.106 177.068 176.870 0.154 0.000 1.182 49 L CA 0.539 55.417 54.840 0.064 0.000 0.858 49 L CB 0.269 42.240 42.059 -0.146 0.000 1.120 49 L HN 0.612 nan 8.230 nan 0.000 0.474 50 E N 1.654 122.031 120.200 0.295 0.000 2.335 50 E HA 0.496 4.847 4.350 0.001 0.000 0.280 50 E C -0.174 176.503 176.600 0.130 0.000 0.918 50 E CA 0.142 56.646 56.400 0.174 0.000 0.765 50 E CB 2.031 31.785 29.700 0.090 0.000 1.218 50 E HN 0.729 nan 8.360 nan 0.000 0.425 51 G N 2.057 110.897 108.800 0.067 0.000 2.542 51 G HA2 -0.221 3.740 3.960 0.001 0.000 0.235 51 G HA3 -0.221 3.740 3.960 0.001 0.000 0.235 51 G C -0.611 174.265 174.900 -0.040 0.000 1.286 51 G CA -0.169 44.911 45.100 -0.035 0.000 0.904 51 G HN 0.536 nan 8.290 nan 0.000 0.577 52 S N -0.162 115.433 115.700 -0.175 0.000 2.541 52 S HA 0.771 5.242 4.470 0.001 0.000 0.283 52 S C -0.915 173.466 174.600 -0.366 0.000 1.196 52 S CA -0.194 57.936 58.200 -0.115 0.000 1.062 52 S CB 1.236 64.397 63.200 -0.065 0.000 1.009 52 S HN 0.555 nan 8.310 nan 0.000 0.502 53 Y N 0.980 121.276 120.300 -0.007 0.000 2.602 53 Y HA 0.670 5.221 4.550 0.001 0.000 0.342 53 Y C 0.108 176.034 175.900 0.043 0.000 1.029 53 Y CA -1.281 56.821 58.100 0.003 0.000 1.080 53 Y CB 1.172 39.603 38.460 -0.049 0.000 1.284 53 Y HN 0.594 nan 8.280 nan 0.000 0.485 54 I N -0.546 120.156 120.570 0.220 0.000 2.569 54 I HA 0.598 4.769 4.170 0.001 0.000 0.296 54 I C -1.687 174.548 176.117 0.198 0.000 1.028 54 I CA -0.863 60.540 61.300 0.173 0.000 1.082 54 I CB 2.239 40.245 38.000 0.010 0.000 1.264 54 I HN 0.467 nan 8.210 nan 0.000 0.429 55 F N 6.826 126.810 119.950 0.057 0.000 2.388 55 F HA 0.712 5.240 4.527 0.001 0.000 0.358 55 F C -0.491 175.264 175.800 -0.075 0.000 1.122 55 F CA -0.603 57.401 58.000 0.007 0.000 1.056 55 F CB 1.093 40.152 39.000 0.098 0.000 1.155 55 F HN 0.868 nan 8.300 nan 0.000 0.461 59 P HA 0.071 nan 4.420 nan 0.000 0.237 59 P C 1.072 178.313 177.300 -0.099 0.000 1.178 59 P CA 0.391 63.425 63.100 -0.111 0.000 0.766 59 P CB 0.597 32.254 31.700 -0.071 0.000 0.876 60 L N -1.169 119.991 121.223 -0.105 0.000 2.509 60 L HA 0.128 4.468 4.340 0.001 0.000 0.222 60 L C 1.345 178.157 176.870 -0.096 0.000 1.123 60 L CA -0.062 54.727 54.840 -0.084 0.000 0.856 60 L CB -0.278 41.741 42.059 -0.067 0.000 0.985 60 L HN -0.067 nan 8.230 nan 0.000 0.456 61 L N 1.110 122.253 121.223 -0.135 0.000 2.418 61 L HA -0.015 4.325 4.340 0.001 0.000 0.274 61 L C 1.135 177.949 176.870 -0.093 0.000 1.135 61 L CA -0.198 54.569 54.840 -0.123 0.000 0.870 61 L CB 0.832 42.792 42.059 -0.166 0.000 1.154 61 L HN 0.124 nan 8.230 nan 0.000 0.462 62 D N 2.554 122.915 120.400 -0.064 0.000 2.157 62 D HA -0.243 4.398 4.640 0.001 0.000 0.191 62 D C 1.864 178.134 176.300 -0.050 0.000 1.004 62 D CA 1.849 55.820 54.000 -0.048 0.000 0.854 62 D CB 0.180 40.961 40.800 -0.032 0.000 0.936 62 D HN 0.599 nan 8.370 nan 0.000 0.446 63 K N 0.144 120.515 120.400 -0.049 0.000 2.365 63 K HA -0.015 4.306 4.320 0.001 0.000 0.199 63 K C 1.470 178.025 176.600 -0.076 0.000 1.045 63 K CA 0.726 56.988 56.287 -0.041 0.000 0.962 63 K CB 0.030 32.524 32.500 -0.010 0.000 0.759 63 K HN 0.178 nan 8.250 nan 0.000 0.469 64 L N 1.982 123.135 121.223 -0.117 0.000 3.014 64 L HA 0.159 4.499 4.340 0.001 0.000 0.263 64 L C 1.328 178.124 176.870 -0.123 0.000 1.207 64 L CA -0.196 54.547 54.840 -0.162 0.000 1.017 64 L CB 0.759 42.666 42.059 -0.253 0.000 1.360 64 L HN 0.263 nan 8.230 nan 0.000 0.560 65 S N -2.868 112.779 115.700 -0.088 0.000 2.527 65 S HA -0.049 4.421 4.470 0.001 0.000 0.222 65 S C 0.717 175.284 174.600 -0.056 0.000 0.985 65 S CA -0.188 57.970 58.200 -0.071 0.000 0.921 65 S CB -0.093 63.073 63.200 -0.057 0.000 0.772 65 S HN 0.374 nan 8.310 nan 0.000 0.529 66 D N 1.917 122.285 120.400 -0.053 0.000 2.325 66 D HA 0.074 4.714 4.640 0.001 0.000 0.251 66 D C 0.853 177.129 176.300 -0.041 0.000 1.196 66 D CA 0.024 54.000 54.000 -0.039 0.000 0.866 66 D CB 1.081 41.863 40.800 -0.031 0.000 1.101 66 D HN 0.473 nan 8.370 nan 0.000 0.476 67 E N 3.210 123.390 120.200 -0.034 0.000 2.085 67 E HA -0.270 4.081 4.350 0.001 0.000 0.194 67 E C 1.181 177.768 176.600 -0.022 0.000 0.994 67 E CA 1.543 57.924 56.400 -0.032 0.000 0.801 67 E CB 0.142 29.826 29.700 -0.027 0.000 0.743 67 E HN 0.639 nan 8.360 nan 0.000 0.453 68 D N -0.365 120.026 120.400 -0.015 0.000 2.123 68 D HA -0.179 4.461 4.640 0.001 0.000 0.196 68 D C 1.885 178.184 176.300 -0.002 0.000 0.992 68 D CA 1.360 55.357 54.000 -0.005 0.000 0.833 68 D CB 0.031 40.830 40.800 -0.003 0.000 0.954 68 D HN 0.185 nan 8.370 nan 0.000 0.455 69 I N 0.674 121.237 120.570 -0.013 0.000 2.252 69 I HA -0.159 4.012 4.170 0.001 0.000 0.245 69 I C 2.401 178.508 176.117 -0.017 0.000 1.102 69 I CA 1.144 62.435 61.300 -0.014 0.000 1.385 69 I CB -0.903 37.078 38.000 -0.032 0.000 1.064 69 I HN 0.177 nan 8.210 nan 0.000 0.414 70 R N 0.414 120.894 120.500 -0.034 0.000 2.096 70 R HA -0.157 4.183 4.340 0.001 0.000 0.235 70 R C 2.053 178.369 176.300 0.025 0.000 1.127 70 R CA 0.965 57.050 56.100 -0.025 0.000 0.968 70 R CB -0.163 30.104 30.300 -0.055 0.000 0.861 70 R HN 0.379 nan 8.270 nan 0.000 0.440 71 E N 1.028 121.238 120.200 0.017 0.000 2.077 71 E HA -0.183 4.167 4.350 0.001 0.000 0.193 71 E C 2.033 178.667 176.600 0.056 0.000 0.989 71 E CA 1.144 57.562 56.400 0.031 0.000 0.800 71 E CB -0.096 29.613 29.700 0.015 0.000 0.746 71 E HN 0.448 nan 8.360 nan 0.000 0.452 72 Q N 0.229 120.061 119.800 0.053 0.000 2.084 72 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 72 Q C 2.494 178.567 176.000 0.122 0.000 0.978 72 Q CA 0.967 56.818 55.803 0.079 0.000 0.844 72 Q CB -0.161 28.615 28.738 0.063 0.000 0.898 72 Q HN 0.261 nan 8.270 nan 0.000 0.426 73 L N 0.575 121.862 121.223 0.107 0.000 2.046 73 L HA -0.228 4.112 4.340 0.001 0.000 0.208 73 L C 2.335 179.306 176.870 0.169 0.000 1.077 73 L CA 1.302 56.229 54.840 0.145 0.000 0.747 73 L CB -0.331 41.833 42.059 0.174 0.000 0.896 73 L HN 0.145 nan 8.230 nan 0.000 0.432 74 K N 0.028 120.535 120.400 0.178 0.000 2.032 74 K HA -0.190 4.131 4.320 0.001 0.000 0.209 74 K C 2.242 178.909 176.600 0.111 0.000 1.048 74 K CA 1.537 57.922 56.287 0.163 0.000 0.927 74 K CB -0.360 32.218 32.500 0.130 0.000 0.712 74 K HN 0.298 nan 8.250 nan 0.000 0.441 75 A N 0.879 123.761 122.820 0.104 0.000 1.933 75 A HA -0.185 4.136 4.320 0.001 0.000 0.218 75 A C 2.016 179.651 177.584 0.084 0.000 1.175 75 A CA 1.245 53.328 52.037 0.077 0.000 0.628 75 A CB -0.675 18.368 19.000 0.071 0.000 0.814 75 A HN 0.346 nan 8.150 nan 0.000 0.444 76 F N 0.504 120.447 119.950 -0.012 0.000 2.113 76 F HA -0.130 4.397 4.527 0.001 0.000 0.297 76 F C 2.269 178.035 175.800 -0.057 0.000 1.103 76 F CA 1.912 59.895 58.000 -0.028 0.000 1.248 76 F CB -0.181 38.805 39.000 -0.024 0.000 0.999 76 F HN 0.026 nan 8.300 nan 0.000 0.475 77 V N -0.013 119.999 119.914 0.163 0.000 2.490 77 V HA -0.289 3.832 4.120 0.001 0.000 0.250 77 V C 2.292 178.394 176.094 0.014 0.000 1.061 77 V CA 2.213 64.530 62.300 0.029 0.000 1.064 77 V CB -1.398 30.291 31.823 -0.224 0.000 0.670 77 V HN 0.616 nan 8.190 nan 0.000 0.461 78 T N -2.539 112.020 114.554 0.008 0.000 3.169 78 T HA 0.302 4.653 4.350 0.001 0.000 0.250 78 T C 1.536 176.211 174.700 -0.041 0.000 1.111 78 T CA 0.767 62.870 62.100 0.005 0.000 1.010 78 T CB 0.329 69.210 68.868 0.022 0.000 0.984 78 T HN 0.896 nan 8.240 nan 0.000 0.537 79 G N 1.867 110.597 108.800 -0.117 0.000 2.184 79 G HA2 -0.330 3.630 3.960 0.001 0.000 0.264 79 G HA3 -0.330 3.630 3.960 0.001 0.000 0.264 79 G C 0.853 175.676 174.900 -0.129 0.000 0.975 79 G CA 0.501 45.502 45.100 -0.166 0.000 0.642 79 G HN 0.570 nan 8.290 nan 0.000 0.536 80 K N -0.487 119.863 120.400 -0.082 0.000 2.362 80 K HA 0.119 4.439 4.320 0.001 0.000 0.200 80 K C 1.103 177.672 176.600 -0.053 0.000 1.046 80 K CA 1.295 57.553 56.287 -0.048 0.000 0.952 80 K CB 0.133 32.624 32.500 -0.014 0.000 0.753 80 K HN 0.385 nan 8.250 nan 0.000 0.466 81 T N 0.389 114.890 114.554 -0.088 0.000 2.900 81 T HA 0.146 4.496 4.350 0.001 0.000 0.303 81 T C -1.537 173.037 174.700 -0.210 0.000 1.142 81 T CA -0.900 61.162 62.100 -0.064 0.000 1.007 81 T CB 1.669 70.564 68.868 0.046 0.000 1.156 81 T HN 0.203 nan 8.240 nan 0.000 0.490 82 D N 0.691 121.019 120.400 -0.120 0.000 2.571 82 D HA 0.379 5.020 4.640 0.001 0.000 0.239 82 D C -0.206 176.241 176.300 0.246 0.000 1.267 82 D CA -0.389 53.519 54.000 -0.154 0.000 0.823 82 D CB 0.531 41.238 40.800 -0.156 0.000 1.056 82 D HN 0.246 nan 8.370 nan 0.000 0.494 83 S N 0.238 116.105 115.700 0.278 0.000 2.542 83 S HA 0.573 5.044 4.470 0.001 0.000 0.293 83 S C -0.858 173.879 174.600 0.229 0.000 1.089 83 S CA -0.852 57.485 58.200 0.228 0.000 0.961 83 S CB 1.521 64.789 63.200 0.114 0.000 1.062 83 S HN 0.133 nan 8.310 nan 0.000 0.483 84 I N 2.569 123.202 120.570 0.106 0.000 2.448 84 I HA 0.311 4.481 4.170 0.001 0.000 0.281 84 I C -0.133 176.001 176.117 0.028 0.000 1.027 84 I CA -0.459 60.861 61.300 0.034 0.000 1.111 84 I CB 1.321 39.277 38.000 -0.074 0.000 1.236 84 I HN 0.343 nan 8.210 nan 0.000 0.452 85 R N 3.296 123.817 120.500 0.034 0.000 2.198 85 R HA 0.684 5.024 4.340 0.001 0.000 0.339 85 R C 0.151 176.462 176.300 0.017 0.000 1.020 85 R CA -0.605 55.510 56.100 0.025 0.000 0.864 85 R CB 1.209 31.525 30.300 0.028 0.000 1.105 85 R HN 0.849 nan 8.270 nan 0.000 0.463 86 T N -2.165 112.397 114.554 0.013 0.000 2.903 86 T HA 0.335 4.686 4.350 0.001 0.000 0.299 86 T C 0.206 174.911 174.700 0.008 0.000 1.093 86 T CA -0.980 61.126 62.100 0.010 0.000 1.002 86 T CB 2.030 70.905 68.868 0.011 0.000 1.127 86 T HN 0.261 nan 8.240 nan 0.000 0.488 87 D N 1.412 121.816 120.400 0.006 0.000 2.123 87 D HA 0.067 4.707 4.640 0.001 0.000 0.200 87 D C 1.363 177.666 176.300 0.005 0.000 0.976 87 D CA 1.829 55.832 54.000 0.005 0.000 0.831 87 D CB 0.121 40.923 40.800 0.003 0.000 0.974 87 D HN 0.880 nan 8.370 nan 0.000 0.469 88 T N -3.077 111.481 114.554 0.007 0.000 2.838 88 T HA 0.346 4.696 4.350 0.001 0.000 0.292 88 T C -0.514 174.193 174.700 0.012 0.000 1.113 88 T CA -0.739 61.365 62.100 0.008 0.000 1.008 88 T CB 2.372 71.245 68.868 0.007 0.000 1.259 88 T HN -0.156 nan 8.240 nan 0.000 0.520 89 E N 0.270 120.477 120.200 0.012 0.000 2.413 89 E HA 0.278 4.629 4.350 0.001 0.000 0.263 89 E C -0.637 175.981 176.600 0.031 0.000 1.015 89 E CA -0.577 55.832 56.400 0.015 0.000 0.916 89 E CB 0.450 30.157 29.700 0.010 0.000 0.947 89 E HN 0.691 nan 8.360 nan 0.000 0.440 90 L N 4.075 125.323 121.223 0.042 0.000 2.287 90 L HA 0.582 4.923 4.340 0.001 0.000 0.287 90 L C -0.482 176.454 176.870 0.110 0.000 1.022 90 L CA 0.305 55.203 54.840 0.097 0.000 0.814 90 L CB 1.584 43.713 42.059 0.116 0.000 1.217 90 L HN 0.505 nan 8.230 nan 0.000 0.420 91 S N 5.426 121.220 115.700 0.157 0.000 2.619 91 S HA 0.875 5.345 4.470 0.001 0.000 0.280 91 S C -1.172 173.551 174.600 0.206 0.000 1.150 91 S CA -0.434 57.817 58.200 0.085 0.000 0.978 91 S CB 0.501 63.724 63.200 0.037 0.000 1.041 91 S HN 0.572 nan 8.310 nan 0.000 0.485 92 F N 0.881 120.834 119.950 0.004 0.000 2.719 92 F HA 0.664 5.191 4.527 0.001 0.000 0.309 92 F C -1.465 174.355 175.800 0.034 0.000 1.138 92 F CA -1.070 56.935 58.000 0.009 0.000 0.943 92 F CB 0.471 39.470 39.000 -0.002 0.000 1.304 92 F HN 0.276 nan 8.300 nan 0.000 0.445 93 D N 1.968 122.470 120.400 0.170 0.000 2.181 93 D HA 0.589 5.230 4.640 0.001 0.000 0.248 93 D C -0.488 175.938 176.300 0.211 0.000 1.020 93 D CA -0.001 54.069 54.000 0.117 0.000 0.891 93 D CB 2.468 43.379 40.800 0.185 0.000 1.187 93 D HN 0.595 nan 8.370 nan 0.000 0.443 94 I N 2.325 123.031 120.570 0.225 0.000 2.382 94 I HA 0.155 4.325 4.170 0.001 0.000 0.286 94 I C -0.647 175.745 176.117 0.457 0.000 1.002 94 I CA -0.890 60.610 61.300 0.333 0.000 1.135 94 I CB 0.776 38.996 38.000 0.367 0.000 1.288 94 I HN 0.093 nan 8.210 nan 0.000 0.448 95 Y N 5.495 126.024 120.300 0.381 0.000 2.301 95 Y HA 0.632 5.182 4.550 0.001 0.000 0.325 95 Y C 0.336 176.433 175.900 0.329 0.000 1.203 95 Y CA -1.136 57.185 58.100 0.368 0.000 1.255 95 Y CB 1.172 39.844 38.460 0.353 0.000 1.232 95 Y HN 0.154 nan 8.280 nan 0.000 0.501 96 V N 0.548 120.714 119.914 0.420 0.000 3.012 96 V HA 0.296 4.416 4.120 0.001 0.000 0.307 96 V C -0.354 175.858 176.094 0.196 0.000 1.166 96 V CA -1.417 61.059 62.300 0.293 0.000 0.974 96 V CB 2.108 34.084 31.823 0.255 0.000 1.040 96 V HN 0.729 nan 8.190 nan 0.000 0.428 97 S N 1.318 117.103 115.700 0.142 0.000 2.531 97 S HA 0.116 4.587 4.470 0.001 0.000 0.279 97 S C 1.205 175.846 174.600 0.067 0.000 1.305 97 S CA 0.262 58.510 58.200 0.080 0.000 1.058 97 S CB 0.657 63.878 63.200 0.036 0.000 0.899 97 S HN 0.985 nan 8.310 nan 0.000 0.493 98 E N 2.734 122.967 120.200 0.054 0.000 2.409 98 E HA -0.114 4.236 4.350 0.001 0.000 0.198 98 E C 0.993 177.657 176.600 0.108 0.000 1.024 98 E CA 1.336 57.783 56.400 0.078 0.000 0.861 98 E CB -0.488 29.241 29.700 0.048 0.000 0.788 98 E HN 0.748 nan 8.360 nan 0.000 0.521 99 T N -1.927 112.605 114.554 -0.036 0.000 3.086 99 T HA 0.021 4.372 4.350 0.001 0.000 0.250 99 T C 0.372 174.730 174.700 -0.570 0.000 1.074 99 T CA -0.206 61.715 62.100 -0.297 0.000 0.988 99 T CB 0.222 68.978 68.868 -0.187 0.000 0.988 99 T HN -0.059 nan 8.240 nan 0.000 0.530 100 D N 0.904 121.159 120.400 -0.241 0.000 2.524 100 D HA 0.192 4.832 4.640 0.001 0.000 0.222 100 D C 0.140 176.428 176.300 -0.019 0.000 1.142 100 D CA -0.866 53.045 54.000 -0.149 0.000 0.973 100 D CB 0.011 40.827 40.800 0.027 0.000 1.025 100 D HN 0.181 nan 8.370 nan 0.000 0.519 101 Y N 1.653 121.993 120.300 0.067 0.000 2.242 101 Y HA -0.062 4.489 4.550 0.001 0.000 0.291 101 Y C 2.437 178.374 175.900 0.061 0.000 1.137 101 Y CA 0.882 59.015 58.100 0.055 0.000 1.181 101 Y CB -0.978 37.507 38.460 0.040 0.000 0.989 101 Y HN 0.444 nan 8.280 nan 0.000 0.527 102 A N -0.137 122.802 122.820 0.197 0.000 1.902 102 A HA -0.145 4.175 4.320 0.001 0.000 0.217 102 A C 2.228 179.879 177.584 0.112 0.000 1.181 102 A CA 1.532 53.650 52.037 0.134 0.000 0.623 102 A CB -1.035 18.025 19.000 0.099 0.000 0.818 102 A HN 0.377 nan 8.150 nan 0.000 0.443 103 L N -0.123 121.164 121.223 0.106 0.000 2.141 103 L HA -0.088 4.253 4.340 0.001 0.000 0.209 103 L C 2.117 179.101 176.870 0.190 0.000 1.094 103 L CA 1.246 56.153 54.840 0.111 0.000 0.763 103 L CB -0.357 41.783 42.059 0.135 0.000 0.908 103 L HN 0.327 nan 8.230 nan 0.000 0.437 104 I N -0.474 120.199 120.570 0.172 0.000 2.127 104 I HA -0.315 3.856 4.170 0.001 0.000 0.241 104 I C 2.640 178.831 176.117 0.123 0.000 1.075 104 I CA 1.421 62.813 61.300 0.154 0.000 1.334 104 I CB -1.024 37.071 38.000 0.160 0.000 1.040 104 I HN 0.342 nan 8.210 nan 0.000 0.405 105 R N -0.423 120.151 120.500 0.122 0.000 2.083 105 R HA -0.241 4.099 4.340 0.001 0.000 0.237 105 R C 2.413 178.756 176.300 0.072 0.000 1.137 105 R CA 1.790 57.940 56.100 0.084 0.000 0.951 105 R CB -0.671 29.678 30.300 0.082 0.000 0.851 105 R HN 0.358 nan 8.270 nan 0.000 0.434 106 Y N 1.093 121.391 120.300 -0.004 0.000 2.128 106 Y HA -0.266 4.284 4.550 0.001 0.000 0.284 106 Y C 2.234 178.133 175.900 -0.001 0.000 1.154 106 Y CA 1.540 59.624 58.100 -0.028 0.000 1.149 106 Y CB -0.379 38.028 38.460 -0.089 0.000 0.976 106 Y HN 0.064 nan 8.280 nan 0.000 0.505 107 A N 0.157 123.005 122.820 0.047 0.000 1.902 107 A HA -0.184 4.136 4.320 0.001 0.000 0.217 107 A C 1.923 179.466 177.584 -0.069 0.000 1.181 107 A CA 1.954 53.998 52.037 0.010 0.000 0.623 107 A CB -0.862 18.239 19.000 0.169 0.000 0.818 107 A HN 0.557 nan 8.150 nan 0.000 0.443 108 D N -0.162 120.218 120.400 -0.033 0.000 2.117 108 D HA -0.075 4.565 4.640 0.001 0.000 0.197 108 D C 2.276 178.527 176.300 -0.083 0.000 0.987 108 D CA 1.547 55.524 54.000 -0.038 0.000 0.829 108 D CB -0.340 40.453 40.800 -0.012 0.000 0.961 108 D HN 0.367 nan 8.370 nan 0.000 0.460 109 S N 0.407 116.030 115.700 -0.128 0.000 2.368 109 S HA -0.113 4.357 4.470 0.001 0.000 0.224 109 S C 1.847 176.339 174.600 -0.181 0.000 1.029 109 S CA 0.329 58.441 58.200 -0.147 0.000 0.988 109 S CB -0.232 62.869 63.200 -0.165 0.000 0.838 109 S HN 0.172 nan 8.310 nan 0.000 0.462 110 L N 1.370 122.407 121.223 -0.309 0.000 2.042 110 L HA -0.088 4.253 4.340 0.001 0.000 0.210 110 L C 2.451 179.258 176.870 -0.105 0.000 1.076 110 L CA 1.593 56.284 54.840 -0.248 0.000 0.749 110 L CB -1.083 40.740 42.059 -0.392 0.000 0.893 110 L HN 0.443 nan 8.230 nan 0.000 0.432 111 C N -0.116 119.118 119.300 -0.110 0.000 2.413 111 C HA -0.216 4.245 4.460 0.001 0.000 0.276 111 C C 2.818 177.764 174.990 -0.074 0.000 1.236 111 C CA 1.427 60.389 59.018 -0.093 0.000 1.735 111 C CB -0.896 26.800 27.740 -0.073 0.000 2.031 111 C HN 0.751 nan 8.230 nan 0.000 0.474 112 E N -0.165 120.001 120.200 -0.057 0.000 2.085 112 E HA -0.238 4.113 4.350 0.001 0.000 0.194 112 E C 2.434 179.032 176.600 -0.004 0.000 0.994 112 E CA 1.303 57.682 56.400 -0.035 0.000 0.801 112 E CB -0.162 29.517 29.700 -0.035 0.000 0.743 112 E HN 0.624 nan 8.360 nan 0.000 0.453 113 R N -0.007 120.511 120.500 0.029 0.000 2.073 113 R HA -0.120 4.220 4.340 0.001 0.000 0.234 113 R C 2.634 179.055 176.300 0.202 0.000 1.134 113 R CA 1.350 57.543 56.100 0.155 0.000 0.952 113 R CB -0.352 30.090 30.300 0.237 0.000 0.850 113 R HN 0.260 nan 8.270 nan 0.000 0.433 114 L N 0.784 122.020 121.223 0.022 0.000 2.046 114 L HA -0.196 4.144 4.340 0.001 0.000 0.208 114 L C 2.155 178.920 176.870 -0.174 0.000 1.077 114 L CA 1.169 55.849 54.840 -0.267 0.000 0.747 114 L CB -0.472 41.395 42.059 -0.321 0.000 0.896 114 L HN 0.277 nan 8.230 nan 0.000 0.432 115 N N -0.176 118.461 118.700 -0.105 0.000 2.188 115 N HA -0.173 4.567 4.740 0.001 0.000 0.184 115 N C 1.299 176.786 175.510 -0.039 0.000 1.018 115 N CA 1.332 54.334 53.050 -0.079 0.000 0.858 115 N CB -0.152 38.294 38.487 -0.068 0.000 0.989 115 N HN 0.327 nan 8.380 nan 0.000 0.426 116 D N 0.955 121.351 120.400 -0.006 0.000 2.178 116 D HA -0.070 4.570 4.640 0.001 0.000 0.201 116 D C 1.387 177.706 176.300 0.032 0.000 0.980 116 D CA 0.547 54.559 54.000 0.020 0.000 0.842 116 D CB -0.112 40.714 40.800 0.043 0.000 0.948 116 D HN 0.222 nan 8.370 nan 0.000 0.472 117 A N -0.708 122.132 122.820 0.034 0.000 2.251 117 A HA 0.454 4.775 4.320 0.001 0.000 0.209 117 A C 1.704 179.275 177.584 -0.023 0.000 1.187 117 A CA 0.954 53.013 52.037 0.036 0.000 0.823 117 A CB -0.072 18.964 19.000 0.060 0.000 0.846 117 A HN 0.237 nan 8.150 nan 0.000 0.486 118 G N -2.139 106.639 108.800 -0.037 0.000 2.176 118 G HA2 0.113 4.074 3.960 0.001 0.000 0.232 118 G HA3 0.113 4.074 3.960 0.001 0.000 0.232 118 G C 0.461 175.330 174.900 -0.052 0.000 0.986 118 G CA 0.204 45.283 45.100 -0.033 0.000 0.643 118 G HN 1.498 nan 8.290 nan 0.000 0.522 119 A N -0.243 122.522 122.820 -0.092 0.000 2.313 119 A HA 0.602 4.923 4.320 0.001 0.000 0.261 119 A C 0.131 177.648 177.584 -0.111 0.000 1.090 119 A CA 0.584 52.559 52.037 -0.103 0.000 0.807 119 A CB 0.653 19.552 19.000 -0.167 0.000 1.055 119 A HN 0.439 nan 8.150 nan 0.000 0.492 120 D N 0.829 121.160 120.400 -0.116 0.000 2.432 120 D HA 0.447 5.087 4.640 0.001 0.000 0.265 120 D C -1.125 175.057 176.300 -0.196 0.000 1.160 120 D CA -0.033 53.897 54.000 -0.117 0.000 0.911 120 D CB 0.585 41.346 40.800 -0.064 0.000 1.052 120 D HN 0.138 nan 8.370 nan 0.000 0.508 121 V N 3.062 122.814 119.914 -0.270 0.000 2.547 121 V HA 0.458 4.579 4.120 0.001 0.000 0.299 121 V C 0.168 176.138 176.094 -0.206 0.000 1.040 121 V CA -0.678 61.383 62.300 -0.397 0.000 0.913 121 V CB 1.890 33.358 31.823 -0.592 0.000 0.992 121 V HN 0.366 nan 8.190 nan 0.000 0.449 122 Q N 3.441 123.152 119.800 -0.149 0.000 2.377 122 Q HA 0.600 4.940 4.340 0.001 0.000 0.271 122 Q C -1.395 174.617 176.000 0.020 0.000 1.077 122 Q CA -0.884 54.895 55.803 -0.040 0.000 0.820 122 Q CB 2.751 31.497 28.738 0.013 0.000 1.347 122 Q HN 0.465 nan 8.270 nan 0.000 0.444 123 I N 1.938 122.538 120.570 0.049 0.000 2.359 123 I HA 0.372 4.543 4.170 0.001 0.000 0.294 123 I C -0.332 175.855 176.117 0.116 0.000 0.987 123 I CA -0.463 60.906 61.300 0.115 0.000 1.225 123 I CB 0.995 39.046 38.000 0.086 0.000 1.366 123 I HN 0.503 nan 8.210 nan 0.000 0.466 124 K N 5.836 126.356 120.400 0.199 0.000 2.507 124 K HA 0.313 4.634 4.320 0.001 0.000 0.252 124 K C -0.463 176.091 176.600 -0.075 0.000 0.943 124 K CA -0.797 55.521 56.287 0.050 0.000 0.808 124 K CB 2.327 34.937 32.500 0.183 0.000 1.142 124 K HN 0.505 nan 8.250 nan 0.000 0.426 125 Q N 3.185 122.820 119.800 -0.274 0.000 2.230 125 Q HA 0.345 4.685 4.340 0.001 0.000 0.248 125 Q C -1.137 174.468 176.000 -0.659 0.000 0.915 125 Q CA -0.130 55.531 55.803 -0.238 0.000 0.900 125 Q CB 1.061 29.750 28.738 -0.082 0.000 1.229 125 Q HN 0.532 nan 8.270 nan 0.000 0.439 126 Y N -0.598 119.664 120.300 -0.064 0.000 2.644 126 Y HA 0.301 4.851 4.550 0.000 0.000 0.338 126 Y C 0.185 176.051 175.900 -0.057 0.000 1.119 126 Y CA -0.768 57.274 58.100 -0.095 0.000 1.060 126 Y CB 1.827 40.177 38.460 -0.184 0.000 1.294 126 Y HN 0.820 nan 8.280 nan 0.000 0.472 127 S N -0.283 115.484 115.700 0.112 0.000 2.566 127 S HA 0.124 4.594 4.470 0.001 0.000 0.280 127 S C 1.276 175.893 174.600 0.029 0.000 1.343 127 S CA -0.016 58.213 58.200 0.049 0.000 1.036 127 S CB 0.883 64.100 63.200 0.029 0.000 0.866 127 S HN 1.042 nan 8.310 nan 0.000 0.526 128 G N 1.532 110.330 108.800 -0.003 0.000 2.442 128 G HA2 -0.031 3.930 3.960 0.001 0.000 0.219 128 G HA3 -0.031 3.930 3.960 0.001 0.000 0.219 128 G C 0.915 175.777 174.900 -0.063 0.000 1.141 128 G CA 0.980 46.059 45.100 -0.035 0.000 0.763 128 G HN 1.114 nan 8.290 nan 0.000 0.554 132 R N 0.199 120.553 120.500 -0.244 0.000 2.083 132 R HA -0.124 4.216 4.340 0.001 0.000 0.237 132 R C 1.985 178.177 176.300 -0.181 0.000 1.137 132 R CA 2.078 58.042 56.100 -0.226 0.000 0.951 132 R CB -0.419 29.792 30.300 -0.149 0.000 0.851 132 R HN 0.326 nan 8.270 nan 0.000 0.434 133 S N 0.221 115.838 115.700 -0.137 0.000 2.356 133 S HA -0.121 4.349 4.470 0.001 0.000 0.223 133 S C 1.833 176.383 174.600 -0.083 0.000 1.032 133 S CA 1.224 59.366 58.200 -0.096 0.000 1.005 133 S CB -0.126 63.025 63.200 -0.082 0.000 0.867 133 S HN 0.321 nan 8.310 nan 0.000 0.449 134 R N 0.912 121.345 120.500 -0.111 0.000 2.115 134 R HA 0.051 4.391 4.340 0.001 0.000 0.230 134 R C 2.531 178.838 176.300 0.011 0.000 1.111 134 R CA 1.054 57.138 56.100 -0.028 0.000 0.976 134 R CB -0.415 29.872 30.300 -0.021 0.000 0.870 134 R HN 0.391 nan 8.270 nan 0.000 0.445 135 A N 0.679 123.369 122.820 -0.217 0.000 1.902 135 A HA -0.112 4.208 4.320 0.001 0.000 0.217 135 A C 2.310 179.886 177.584 -0.014 0.000 1.181 135 A CA 1.311 53.161 52.037 -0.311 0.000 0.623 135 A CB -0.448 18.222 19.000 -0.550 0.000 0.818 135 A HN 0.109 nan 8.150 nan 0.000 0.443 136 V N 0.851 120.744 119.914 -0.034 0.000 2.358 136 V HA -0.199 3.921 4.120 0.001 0.000 0.246 136 V C 2.855 178.982 176.094 0.054 0.000 1.047 136 V CA 2.299 64.605 62.300 0.010 0.000 1.035 136 V CB -0.700 31.111 31.823 -0.019 0.000 0.658 136 V HN 0.795 nan 8.190 nan 0.000 0.452 137 S N -0.082 115.652 115.700 0.056 0.000 2.522 137 S HA 0.163 4.633 4.470 0.001 0.000 0.227 137 S C 1.700 176.360 174.600 0.099 0.000 0.986 137 S CA 0.747 58.984 58.200 0.061 0.000 0.929 137 S CB 0.214 63.438 63.200 0.040 0.000 0.769 137 S HN 1.191 nan 8.310 nan 0.000 0.529 138 G N 1.489 110.405 108.800 0.193 0.000 2.153 138 G HA2 -0.294 3.667 3.960 0.001 0.000 0.252 138 G HA3 -0.294 3.667 3.960 0.001 0.000 0.252 138 G C 0.112 175.083 174.900 0.118 0.000 0.994 138 G CA 0.361 45.574 45.100 0.189 0.000 0.698 138 G HN 0.585 nan 8.290 nan 0.000 0.521 139 K N 0.165 120.684 120.400 0.199 0.000 3.006 139 K HA 0.462 4.783 4.320 0.001 0.000 0.265 139 K C -0.028 176.748 176.600 0.293 0.000 1.279 139 K CA -0.069 56.313 56.287 0.157 0.000 1.229 139 K CB -0.255 32.311 32.500 0.110 0.000 1.555 139 K HN 0.738 nan 8.250 nan 0.000 0.300 140 Y N -3.433 116.892 120.300 0.040 0.000 2.689 140 Y HA 0.309 4.860 4.550 0.000 0.000 0.333 140 Y C 0.051 175.876 175.900 -0.124 0.000 1.208 140 Y CA -1.170 56.882 58.100 -0.080 0.000 1.055 140 Y CB 1.014 39.459 38.460 -0.025 0.000 1.304 140 Y HN -0.077 nan 8.280 nan 0.000 0.455 141 E N 1.537 121.572 120.200 -0.274 0.000 2.182 141 E HA 0.591 4.942 4.350 0.001 0.000 0.195 141 E C -0.210 176.305 176.600 -0.142 0.000 0.933 141 E CA 0.258 56.510 56.400 -0.247 0.000 0.940 141 E CB 0.689 30.356 29.700 -0.054 0.000 0.945 141 E HN 0.697 nan 8.360 nan 0.000 0.477 142 A N 0.790 123.661 122.820 0.086 0.000 2.556 142 A HA 0.666 4.986 4.320 0.001 0.000 0.294 142 A C -1.438 176.296 177.584 0.251 0.000 1.091 142 A CA -0.698 51.405 52.037 0.110 0.000 0.704 142 A CB 1.020 20.044 19.000 0.040 0.000 1.300 142 A HN 0.253 nan 8.150 nan 0.000 0.406 143 F N -1.074 118.908 119.950 0.054 0.000 2.662 143 F HA 0.846 5.374 4.527 0.001 0.000 0.312 143 F C -1.756 174.152 175.800 0.180 0.000 1.113 143 F CA -1.282 56.791 58.000 0.122 0.000 0.951 143 F CB 1.159 40.180 39.000 0.036 0.000 1.344 143 F HN 0.447 nan 8.300 nan 0.000 0.462 144 L N 2.522 124.058 121.223 0.521 0.000 2.346 144 L HA 0.824 5.165 4.340 0.001 0.000 0.276 144 L C -0.530 176.642 176.870 0.502 0.000 1.006 144 L CA -0.566 54.548 54.840 0.456 0.000 0.817 144 L CB 2.167 44.492 42.059 0.442 0.000 1.272 144 L HN 1.015 nan 8.230 nan 0.000 0.421 145 S N 0.485 116.450 115.700 0.441 0.000 2.588 145 S HA 0.407 4.877 4.470 0.001 0.000 0.269 145 S C -1.017 173.756 174.600 0.289 0.000 1.157 145 S CA -1.140 57.271 58.200 0.352 0.000 0.824 145 S CB 1.484 64.857 63.200 0.287 0.000 1.126 145 S HN 0.571 nan 8.310 nan 0.000 0.464 146 E N 1.326 121.600 120.200 0.124 0.000 2.481 146 E HA 0.047 4.397 4.350 0.001 0.000 0.263 146 E C 1.206 177.720 176.600 -0.143 0.000 0.992 146 E CA 0.509 56.765 56.400 -0.241 0.000 0.938 146 E CB 0.496 30.070 29.700 -0.211 0.000 0.933 146 E HN 0.769 nan 8.360 nan 0.000 0.453 147 S N 2.302 117.871 115.700 -0.218 0.000 2.400 147 S HA -0.186 4.284 4.470 0.001 0.000 0.232 147 S C 1.072 175.613 174.600 -0.098 0.000 1.025 147 S CA 1.485 59.615 58.200 -0.117 0.000 0.993 147 S CB -0.049 63.086 63.200 -0.109 0.000 0.808 147 S HN 0.659 nan 8.310 nan 0.000 0.478 148 D N 0.512 120.847 120.400 -0.107 0.000 2.342 148 D HA 0.143 4.784 4.640 0.001 0.000 0.221 148 D C 1.420 177.675 176.300 -0.076 0.000 1.101 148 D CA -0.268 53.681 54.000 -0.084 0.000 0.837 148 D CB -0.094 40.658 40.800 -0.081 0.000 0.938 148 D HN 0.417 nan 8.370 nan 0.000 0.508 149 L N 0.435 121.615 121.223 -0.071 0.000 2.023 149 L HA 0.094 4.435 4.340 0.001 0.000 0.205 149 L C 0.415 177.229 176.870 -0.093 0.000 1.073 149 L CA 1.059 55.855 54.840 -0.073 0.000 0.745 149 L CB -0.041 41.981 42.059 -0.061 0.000 0.900 149 L HN -0.131 nan 8.230 nan 0.000 0.435 150 V N 0.507 120.362 119.914 -0.099 0.000 2.617 150 V HA 0.325 4.446 4.120 0.001 0.000 0.298 150 V C 0.460 176.499 176.094 -0.092 0.000 1.048 150 V CA -0.402 61.819 62.300 -0.131 0.000 0.964 150 V CB 1.162 32.877 31.823 -0.180 0.000 1.004 150 V HN 0.497 nan 8.190 nan 0.000 0.466 151 S N 1.705 117.353 115.700 -0.087 0.000 2.552 151 S HA -0.016 4.454 4.470 0.001 0.000 0.289 151 S C 1.425 175.997 174.600 -0.047 0.000 1.304 151 S CA 0.214 58.379 58.200 -0.058 0.000 1.063 151 S CB 0.848 64.020 63.200 -0.047 0.000 0.848 151 S HN 1.073 nan 8.310 nan 0.000 0.499 152 T N 0.096 114.628 114.554 -0.037 0.000 2.788 152 T HA -0.164 4.187 4.350 0.001 0.000 0.268 152 T C 1.017 175.716 174.700 -0.002 0.000 1.044 152 T CA 1.502 63.586 62.100 -0.026 0.000 1.139 152 T CB -0.695 68.164 68.868 -0.016 0.000 0.867 152 T HN 0.633 nan 8.240 nan 0.000 0.454 153 D N 2.113 122.513 120.400 0.001 0.000 2.123 153 D HA 0.013 4.653 4.640 0.001 0.000 0.196 153 D C 2.504 178.821 176.300 0.028 0.000 0.992 153 D CA 1.548 55.557 54.000 0.015 0.000 0.833 153 D CB -0.756 40.050 40.800 0.009 0.000 0.954 153 D HN 0.580 nan 8.370 nan 0.000 0.455 154 A N 0.587 123.418 122.820 0.017 0.000 1.902 154 A HA -0.122 4.199 4.320 0.001 0.000 0.217 154 A C 2.377 180.005 177.584 0.073 0.000 1.181 154 A CA 0.930 52.991 52.037 0.041 0.000 0.623 154 A CB -0.747 18.255 19.000 0.002 0.000 0.818 154 A HN 0.231 nan 8.150 nan 0.000 0.443 155 L N -0.689 120.552 121.223 0.030 0.000 2.141 155 L HA -0.124 4.216 4.340 0.001 0.000 0.209 155 L C 2.363 179.331 176.870 0.162 0.000 1.094 155 L CA 0.927 55.776 54.840 0.015 0.000 0.763 155 L CB -0.539 41.390 42.059 -0.216 0.000 0.908 155 L HN 0.319 nan 8.230 nan 0.000 0.437 156 E N 0.284 120.559 120.200 0.124 0.000 2.268 156 E HA -0.128 4.223 4.350 0.001 0.000 0.195 156 E C 1.465 178.130 176.600 0.109 0.000 0.995 156 E CA 0.631 57.108 56.400 0.129 0.000 0.836 156 E CB -0.157 29.592 29.700 0.082 0.000 0.763 156 E HN 0.502 nan 8.360 nan 0.000 0.491 157 N N 0.145 118.910 118.700 0.107 0.000 2.412 157 N HA 0.037 4.777 4.740 0.001 0.000 0.184 157 N C 0.360 175.932 175.510 0.104 0.000 1.101 157 N CA 0.273 53.378 53.050 0.092 0.000 0.881 157 N CB 0.481 39.021 38.487 0.090 0.000 0.969 157 N HN 0.025 nan 8.380 nan 0.000 0.459 158 A N -0.054 122.858 122.820 0.152 0.000 2.373 158 A HA 0.533 4.854 4.320 0.001 0.000 0.291 158 A C -0.979 176.681 177.584 0.128 0.000 1.171 158 A CA -0.460 51.675 52.037 0.164 0.000 0.922 158 A CB 0.963 20.109 19.000 0.242 0.000 1.400 158 A HN 0.014 nan 8.150 nan 0.000 0.474 159 D N -0.543 119.897 120.400 0.067 0.000 2.462 159 D HA 0.538 5.178 4.640 0.001 0.000 0.245 159 D C -1.321 174.968 176.300 -0.018 0.000 1.122 159 D CA -0.007 53.978 54.000 -0.024 0.000 0.864 159 D CB 0.534 41.293 40.800 -0.068 0.000 1.098 159 D HN 0.437 nan 8.370 nan 0.000 0.541 160 Y N 1.876 122.126 120.300 -0.084 0.000 2.638 160 Y HA 0.713 5.264 4.550 0.001 0.000 0.339 160 Y C -1.568 174.326 175.900 -0.010 0.000 1.084 160 Y CA -1.494 56.545 58.100 -0.101 0.000 1.068 160 Y CB 1.173 39.550 38.460 -0.138 0.000 1.294 160 Y HN 0.228 nan 8.280 nan 0.000 0.480 161 I N 2.480 123.163 120.570 0.188 0.000 2.582 161 I HA 0.513 4.683 4.170 0.001 0.000 0.292 161 I C -1.413 174.872 176.117 0.280 0.000 1.066 161 I CA -1.171 60.225 61.300 0.161 0.000 1.053 161 I CB 1.580 39.678 38.000 0.163 0.000 1.241 161 I HN 0.734 nan 8.210 nan 0.000 0.421 162 I N 7.600 128.302 120.570 0.219 0.000 2.371 162 I HA 0.259 4.429 4.170 0.001 0.000 0.290 162 I C -0.662 175.543 176.117 0.146 0.000 1.028 162 I CA -0.281 61.135 61.300 0.194 0.000 1.345 162 I CB 0.891 38.985 38.000 0.156 0.000 1.407 162 I HN 0.374 nan 8.210 nan 0.000 0.501 163 L N 5.761 127.076 121.223 0.154 0.000 2.329 163 L HA 0.449 4.789 4.340 0.001 0.000 0.279 163 L C -0.624 176.321 176.870 0.125 0.000 1.014 163 L CA -0.700 54.210 54.840 0.116 0.000 0.814 163 L CB 1.885 43.997 42.059 0.087 0.000 1.257 163 L HN 0.497 nan 8.230 nan 0.000 0.424 164 D N -0.133 120.316 120.400 0.082 0.000 2.168 164 D HA 0.182 4.822 4.640 0.001 0.000 0.246 164 D C 1.101 177.440 176.300 0.064 0.000 1.050 164 D CA -0.228 53.823 54.000 0.085 0.000 0.857 164 D CB 1.639 42.471 40.800 0.054 0.000 1.169 164 D HN 0.541 nan 8.370 nan 0.000 0.453 165 S N 2.649 118.416 115.700 0.112 0.000 2.383 165 S HA -0.251 4.220 4.470 0.001 0.000 0.229 165 S C 1.951 176.559 174.600 0.014 0.000 1.030 165 S CA 0.963 59.199 58.200 0.060 0.000 1.002 165 S CB -0.436 62.860 63.200 0.161 0.000 0.829 165 S HN 0.509 nan 8.310 nan 0.000 0.467 166 A N 2.053 124.891 122.820 0.030 0.000 2.119 166 A HA 0.091 4.412 4.320 0.001 0.000 0.217 166 A C 1.282 178.875 177.584 0.016 0.000 1.153 166 A CA 0.782 52.832 52.037 0.022 0.000 0.692 166 A CB -0.445 18.569 19.000 0.024 0.000 0.799 166 A HN 0.887 nan 8.150 nan 0.000 0.458 167 E N 0.000 120.208 120.200 0.013 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.409 56.400 0.014 0.000 0.976 167 E CB 0.000 29.709 29.700 0.015 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440