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 3fgr_1_A DATA FIRST_RESID 63 DATA SEQUENCE VSRTRSLLLD AASGQLRLED GFHPDAVAWA NLTNAIRETG WAYLDLSTNG DATA SEQUENCE RYNDSLQAYA AGVVEASVSE ELIYMHWMNT VVNYcGPFEY EVGYcEKLKN DATA SEQUENCE FLEANLEWMQ REMELNPDSP YWHQVRLTLL QLKGLEDSYE GRLTFPTGRF DATA SEQUENCE TIKPLGFLLL QISGDLEDLE PALNKTXXXX XXGSGS 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 63 V HA 0.000 nan 4.120 nan 0.000 0.244 63 V C 0.000 176.125 176.094 0.052 0.000 1.182 63 V CA 0.000 62.328 62.300 0.046 0.000 1.235 63 V CB 0.000 31.849 31.823 0.043 0.000 1.184 64 S N 0.859 116.587 115.700 0.046 0.000 2.536 64 S HA 0.857 5.327 4.470 -0.000 0.000 0.287 64 S C -0.847 173.780 174.600 0.046 0.000 1.101 64 S CA -0.466 57.763 58.200 0.049 0.000 0.950 64 S CB 2.005 65.233 63.200 0.046 0.000 1.056 64 S HN 0.833 nan 8.310 nan 0.000 0.481 65 R N 2.189 122.718 120.500 0.049 0.000 2.548 65 R HA 0.534 4.874 4.340 -0.000 0.000 0.280 65 R C -1.740 174.597 176.300 0.063 0.000 1.061 65 R CA -0.357 55.774 56.100 0.052 0.000 0.915 65 R CB 1.809 32.139 30.300 0.050 0.000 1.210 65 R HN 0.655 nan 8.270 nan 0.000 0.442 66 T N 4.116 118.716 114.554 0.076 0.000 2.824 66 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 66 T C -0.812 173.967 174.700 0.132 0.000 0.993 66 T CA -0.766 61.401 62.100 0.110 0.000 0.967 66 T CB 1.289 70.224 68.868 0.112 0.000 0.960 66 T HN 0.371 nan 8.240 nan 0.000 0.441 67 R N 1.412 122.010 120.500 0.164 0.000 2.698 67 R HA 0.707 5.047 4.340 -0.000 0.000 0.275 67 R C -1.203 175.235 176.300 0.231 0.000 1.001 67 R CA -0.806 55.393 56.100 0.165 0.000 0.896 67 R CB 2.461 32.825 30.300 0.105 0.000 1.218 67 R HN 0.600 nan 8.270 nan 0.000 0.462 68 S N 1.549 117.385 115.700 0.226 0.000 2.542 68 S HA 0.488 4.958 4.470 -0.000 0.000 0.293 68 S C -1.178 173.492 174.600 0.116 0.000 1.089 68 S CA -0.732 57.621 58.200 0.256 0.000 0.961 68 S CB 1.958 65.340 63.200 0.305 0.000 1.062 68 S HN 0.400 nan 8.310 nan 0.000 0.483 69 L N 3.276 124.555 121.223 0.093 0.000 2.276 69 L HA 0.591 4.931 4.340 -0.000 0.000 0.286 69 L C -1.557 175.288 176.870 -0.042 0.000 1.024 69 L CA -0.355 54.486 54.840 0.002 0.000 0.826 69 L CB 0.299 42.341 42.059 -0.028 0.000 1.211 69 L HN 0.519 nan 8.230 nan 0.000 0.422 70 L N 4.824 126.005 121.223 -0.069 0.000 2.343 70 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 70 L C -0.567 176.236 176.870 -0.111 0.000 1.056 70 L CA -0.387 54.398 54.840 -0.091 0.000 0.804 70 L CB 1.546 43.546 42.059 -0.099 0.000 1.203 70 L HN 0.506 nan 8.230 nan 0.000 0.440 71 L N 2.088 123.236 121.223 -0.125 0.000 2.262 71 L HA 0.353 4.693 4.340 -0.000 0.000 0.288 71 L C -0.481 176.379 176.870 -0.018 0.000 1.035 71 L CA -0.195 54.589 54.840 -0.094 0.000 0.820 71 L CB 0.787 42.765 42.059 -0.136 0.000 1.204 71 L HN 0.553 nan 8.230 nan 0.000 0.424 72 D N 3.889 124.275 120.400 -0.023 0.000 2.359 72 D HA 0.308 4.948 4.640 -0.000 0.000 0.250 72 D C 1.202 177.505 176.300 0.006 0.000 1.264 72 D CA 0.640 54.634 54.000 -0.010 0.000 0.911 72 D CB 1.343 42.133 40.800 -0.018 0.000 1.056 72 D HN 0.747 nan 8.370 nan 0.000 0.499 73 A N 4.082 126.915 122.820 0.021 0.000 1.972 73 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 73 A C 2.223 179.815 177.584 0.014 0.000 1.169 73 A CA 1.598 53.651 52.037 0.027 0.000 0.635 73 A CB -0.709 18.311 19.000 0.034 0.000 0.810 73 A HN 0.675 nan 8.150 nan 0.000 0.446 74 A N 0.515 123.339 122.820 0.007 0.000 1.852 74 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 74 A C 2.522 180.108 177.584 0.003 0.000 1.215 74 A CA 3.010 55.049 52.037 0.003 0.000 0.641 74 A CB -1.163 17.835 19.000 -0.002 0.000 0.838 74 A HN 1.094 nan 8.150 nan 0.000 0.450 75 S N -2.239 113.461 115.700 0.001 0.000 2.501 75 S HA 0.376 4.846 4.470 -0.000 0.000 0.220 75 S C 1.490 176.093 174.600 0.004 0.000 0.997 75 S CA 1.142 59.343 58.200 0.000 0.000 0.919 75 S CB -0.196 63.002 63.200 -0.003 0.000 0.778 75 S HN 2.137 nan 8.310 nan 0.000 0.523 76 G N 1.079 109.882 108.800 0.005 0.000 2.160 76 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.251 76 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.251 76 G C -0.221 174.679 174.900 -0.000 0.000 1.008 76 G CA 0.073 45.177 45.100 0.007 0.000 0.724 76 G HN 0.511 nan 8.290 nan 0.000 0.514 77 Q N -0.537 119.259 119.800 -0.006 0.000 2.230 77 Q HA 0.637 4.977 4.340 -0.000 0.000 0.253 77 Q C 0.690 176.677 176.000 -0.021 0.000 0.919 77 Q CA -0.476 55.322 55.803 -0.008 0.000 0.908 77 Q CB 1.638 30.372 28.738 -0.007 0.000 1.245 77 Q HN 0.440 nan 8.270 nan 0.000 0.437 78 L N 3.104 124.318 121.223 -0.016 0.000 2.326 78 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 78 L C 0.369 177.228 176.870 -0.018 0.000 1.092 78 L CA -0.343 54.480 54.840 -0.027 0.000 0.810 78 L CB 0.658 42.718 42.059 0.002 0.000 1.153 78 L HN 0.514 nan 8.230 nan 0.000 0.439 79 R N 3.271 123.750 120.500 -0.035 0.000 2.584 79 R HA 0.591 4.931 4.340 -0.000 0.000 0.276 79 R C -1.768 174.507 176.300 -0.042 0.000 1.046 79 R CA -0.915 55.164 56.100 -0.034 0.000 0.906 79 R CB 1.228 31.504 30.300 -0.040 0.000 1.215 79 R HN 0.443 nan 8.270 nan 0.000 0.449 80 L N 2.456 123.662 121.223 -0.028 0.000 2.349 80 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 80 L C 0.102 176.952 176.870 -0.032 0.000 1.115 80 L CA -0.011 54.818 54.840 -0.018 0.000 0.820 80 L CB 1.162 43.219 42.059 -0.003 0.000 1.135 80 L HN 0.671 nan 8.230 nan 0.000 0.445 81 E N 1.556 121.738 120.200 -0.031 0.000 2.317 81 E HA 0.262 4.612 4.350 -0.000 0.000 0.270 81 E C -1.481 175.161 176.600 0.071 0.000 0.885 81 E CA -1.006 55.369 56.400 -0.042 0.000 0.760 81 E CB 2.225 31.777 29.700 -0.246 0.000 1.227 81 E HN 0.444 nan 8.360 nan 0.000 0.434 82 D N 0.705 121.162 120.400 0.094 0.000 2.399 82 D HA 0.374 5.014 4.640 -0.000 0.000 0.241 82 D C 0.679 177.110 176.300 0.218 0.000 1.133 82 D CA 1.201 55.278 54.000 0.129 0.000 0.890 82 D CB 0.918 41.771 40.800 0.087 0.000 1.201 82 D HN 0.700 nan 8.370 nan 0.000 0.432 83 G N 0.613 109.506 108.800 0.155 0.000 2.725 83 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 83 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 83 G C -0.745 174.203 174.900 0.081 0.000 1.357 83 G CA -0.533 44.622 45.100 0.092 0.000 0.866 83 G HN 0.412 nan 8.290 nan 0.000 0.548 84 F N 2.494 122.262 119.950 -0.304 0.000 2.405 84 F HA 0.696 5.223 4.527 -0.000 0.000 0.355 84 F C 0.290 175.670 175.800 -0.700 0.000 1.121 84 F CA -0.933 56.830 58.000 -0.395 0.000 1.112 84 F CB 0.701 39.493 39.000 -0.347 0.000 1.126 84 F HN 0.489 nan 8.300 nan 0.000 0.481 85 H N 8.158 126.742 119.070 -0.811 0.000 2.854 85 H HA 0.211 4.767 4.556 -0.000 0.000 0.275 85 H C -2.086 172.619 175.328 -1.038 0.000 1.198 85 H CA -1.494 54.084 56.048 -0.784 0.000 1.489 85 H CB 1.170 30.736 29.762 -0.328 0.000 1.519 85 H HN 0.476 nan 8.280 nan 0.000 0.503 86 P HA -0.134 nan 4.420 nan 0.000 0.231 86 P C 0.914 177.976 177.300 -0.397 0.000 1.158 86 P CA 0.826 63.175 63.100 -1.251 0.000 0.763 86 P CB 0.329 31.510 31.700 -0.865 0.000 0.805 87 D N -0.325 119.939 120.400 -0.227 0.000 2.317 87 D HA -0.012 4.628 4.640 -0.000 0.000 0.211 87 D C 0.925 177.332 176.300 0.178 0.000 0.966 87 D CA 0.075 54.082 54.000 0.011 0.000 0.876 87 D CB -0.382 40.411 40.800 -0.012 0.000 0.927 87 D HN 0.067 nan 8.370 nan 0.000 0.519 88 A N 0.812 123.729 122.820 0.162 0.000 2.327 88 A HA 0.259 4.579 4.320 -0.000 0.000 0.255 88 A C 1.658 179.411 177.584 0.282 0.000 1.099 88 A CA -0.388 51.769 52.037 0.200 0.000 0.801 88 A CB 0.782 19.917 19.000 0.225 0.000 1.062 88 A HN -0.017 nan 8.150 nan 0.000 0.496 89 V N -0.090 119.784 119.914 -0.067 0.000 2.427 89 V HA 0.201 4.321 4.120 -0.000 0.000 0.248 89 V C 1.185 177.255 176.094 -0.041 0.000 1.051 89 V CA 2.073 64.209 62.300 -0.273 0.000 1.048 89 V CB -1.312 30.175 31.823 -0.559 0.000 0.666 89 V HN 1.179 nan 8.190 nan 0.000 0.456 90 A N -0.970 121.873 122.820 0.038 0.000 2.612 90 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 90 A C -1.918 175.793 177.584 0.213 0.000 1.075 90 A CA -0.560 51.418 52.037 -0.098 0.000 0.680 90 A CB 1.153 20.054 19.000 -0.164 0.000 1.279 90 A HN 0.468 nan 8.150 nan 0.000 0.411 91 W N -0.850 120.481 121.300 0.052 0.000 3.118 91 W HA 0.867 5.527 4.660 -0.000 0.000 0.328 91 W C -0.495 176.056 176.519 0.053 0.000 1.239 91 W CA -0.494 56.900 57.345 0.081 0.000 1.176 91 W CB 1.363 30.932 29.460 0.182 0.000 1.433 91 W HN 1.497 nan 8.180 nan 0.000 0.562 92 A N 2.685 125.650 122.820 0.242 0.000 2.572 92 A HA 0.777 5.097 4.320 -0.000 0.000 0.295 92 A C -1.521 176.139 177.584 0.127 0.000 1.072 92 A CA -0.931 51.162 52.037 0.093 0.000 0.691 92 A CB 1.625 20.630 19.000 0.008 0.000 1.291 92 A HN 0.986 nan 8.150 nan 0.000 0.404 93 N N 0.710 119.443 118.700 0.055 0.000 2.264 93 N HA 0.618 5.358 4.740 -0.000 0.000 0.288 93 N C -1.802 173.697 175.510 -0.018 0.000 1.094 93 N CA -0.486 52.588 53.050 0.041 0.000 0.817 93 N CB 1.883 40.406 38.487 0.061 0.000 1.604 93 N HN 0.731 nan 8.380 nan 0.000 0.473 94 L N 0.453 121.682 121.223 0.010 0.000 2.362 94 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 94 L C -0.932 175.968 176.870 0.049 0.000 0.998 94 L CA -0.058 54.786 54.840 0.007 0.000 0.820 94 L CB 1.935 44.004 42.059 0.017 0.000 1.270 94 L HN 0.660 nan 8.230 nan 0.000 0.415 95 T N 3.272 117.876 114.554 0.084 0.000 2.772 95 T HA 0.302 4.652 4.350 -0.000 0.000 0.288 95 T C -0.479 174.290 174.700 0.116 0.000 0.994 95 T CA -0.397 61.766 62.100 0.106 0.000 0.951 95 T CB 0.601 69.552 68.868 0.138 0.000 0.933 95 T HN 0.472 nan 8.240 nan 0.000 0.447 96 N N 2.623 121.378 118.700 0.091 0.000 2.469 96 N HA 0.368 5.108 4.740 -0.000 0.000 0.239 96 N C -0.013 175.550 175.510 0.088 0.000 1.053 96 N CA -0.588 52.517 53.050 0.091 0.000 0.937 96 N CB 0.900 39.430 38.487 0.072 0.000 1.163 96 N HN 0.714 nan 8.380 nan 0.000 0.509 97 A N 4.803 127.689 122.820 0.109 0.000 2.630 97 A HA 0.274 4.594 4.320 -0.000 0.000 0.290 97 A C 1.638 179.276 177.584 0.089 0.000 1.267 97 A CA -0.399 51.696 52.037 0.097 0.000 0.950 97 A CB -0.351 18.715 19.000 0.110 0.000 1.144 97 A HN 0.754 nan 8.150 nan 0.000 0.527 98 I N -0.591 120.022 120.570 0.071 0.000 2.226 98 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 98 I C 2.636 178.759 176.117 0.010 0.000 1.100 98 I CA 1.430 62.749 61.300 0.032 0.000 1.374 98 I CB -0.165 37.846 38.000 0.018 0.000 1.057 98 I HN 0.519 nan 8.210 nan 0.000 0.413 99 R N 0.980 121.493 120.500 0.021 0.000 2.127 99 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 99 R C 1.878 178.186 176.300 0.013 0.000 1.134 99 R CA 1.789 57.897 56.100 0.013 0.000 0.975 99 R CB 0.067 30.379 30.300 0.020 0.000 0.865 99 R HN 0.328 nan 8.270 nan 0.000 0.447 100 E N -1.460 118.756 120.200 0.027 0.000 2.216 100 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 100 E C 1.402 178.025 176.600 0.038 0.000 0.973 100 E CA 1.498 57.916 56.400 0.031 0.000 0.851 100 E CB 0.638 30.361 29.700 0.039 0.000 0.804 100 E HN 0.521 nan 8.360 nan 0.000 0.477 101 T N -5.220 109.367 114.554 0.053 0.000 3.041 101 T HA 0.354 4.704 4.350 -0.000 0.000 0.276 101 T C 1.542 176.247 174.700 0.009 0.000 0.948 101 T CA 0.232 62.389 62.100 0.094 0.000 0.885 101 T CB 0.713 69.706 68.868 0.209 0.000 1.175 101 T HN 0.209 nan 8.240 nan 0.000 0.529 102 G N 0.828 109.582 108.800 -0.076 0.000 2.162 102 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 102 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 102 G C -0.238 174.406 174.900 -0.428 0.000 0.976 102 G CA 0.122 45.056 45.100 -0.277 0.000 0.655 102 G HN 0.619 nan 8.290 nan 0.000 0.533 103 W N -0.063 121.245 121.300 0.013 0.000 2.844 103 W HA 0.789 5.449 4.660 -0.000 0.000 0.340 103 W C 0.197 176.738 176.519 0.038 0.000 1.093 103 W CA -0.530 56.828 57.345 0.022 0.000 1.212 103 W CB 1.786 31.260 29.460 0.023 0.000 1.422 103 W HN 0.470 nan 8.180 nan 0.000 0.515 104 A N 1.671 124.679 122.820 0.314 0.000 2.281 104 A HA 0.769 5.089 4.320 -0.000 0.000 0.329 104 A C -2.229 175.528 177.584 0.288 0.000 1.122 104 A CA -0.504 51.674 52.037 0.234 0.000 0.850 104 A CB 1.132 20.216 19.000 0.141 0.000 1.207 104 A HN 0.647 nan 8.150 nan 0.000 0.495 105 Y N 0.276 120.618 120.300 0.071 0.000 2.406 105 Y HA 0.596 5.146 4.550 -0.000 0.000 0.340 105 Y C -1.433 174.478 175.900 0.018 0.000 0.975 105 Y CA -1.351 56.765 58.100 0.025 0.000 1.056 105 Y CB 1.795 40.255 38.460 0.000 0.000 1.210 105 Y HN 0.707 nan 8.280 nan 0.000 0.448 106 L N 6.339 127.228 121.223 -0.557 0.000 2.362 106 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 106 L C -1.669 174.765 176.870 -0.727 0.000 0.998 106 L CA -0.221 54.342 54.840 -0.462 0.000 0.820 106 L CB 1.615 43.541 42.059 -0.221 0.000 1.270 106 L HN 0.695 nan 8.230 nan 0.000 0.415 107 D N 4.685 124.790 120.400 -0.490 0.000 2.502 107 D HA 0.499 5.139 4.640 -0.000 0.000 0.249 107 D C -1.703 174.489 176.300 -0.180 0.000 1.092 107 D CA -0.100 53.690 54.000 -0.351 0.000 0.839 107 D CB 1.832 42.495 40.800 -0.228 0.000 1.264 107 D HN 0.700 nan 8.370 nan 0.000 0.511 108 L N 2.010 123.125 121.223 -0.181 0.000 2.455 108 L HA 0.641 4.981 4.340 -0.000 0.000 0.264 108 L C -1.392 175.297 176.870 -0.301 0.000 0.968 108 L CA -0.203 54.511 54.840 -0.210 0.000 0.827 108 L CB 1.934 43.886 42.059 -0.177 0.000 1.317 108 L HN 0.288 nan 8.230 nan 0.000 0.407 109 S N 1.165 116.521 115.700 -0.573 0.000 2.548 109 S HA 0.771 5.241 4.470 -0.000 0.000 0.286 109 S C -0.723 173.362 174.600 -0.859 0.000 1.098 109 S CA -0.514 57.264 58.200 -0.703 0.000 0.930 109 S CB 2.108 64.777 63.200 -0.884 0.000 1.070 109 S HN 0.778 nan 8.310 nan 0.000 0.480 110 T N -0.102 114.132 114.554 -0.533 0.000 2.942 110 T HA 0.595 4.945 4.350 -0.000 0.000 0.289 110 T C -0.770 173.784 174.700 -0.243 0.000 1.044 110 T CA -0.922 60.941 62.100 -0.395 0.000 1.023 110 T CB 1.277 70.032 68.868 -0.188 0.000 1.123 110 T HN 0.389 nan 8.240 nan 0.000 0.512 111 N N -0.114 118.565 118.700 -0.035 0.000 2.444 111 N HA 0.360 5.100 4.740 -0.000 0.000 0.262 111 N C 1.239 176.861 175.510 0.186 0.000 0.974 111 N CA -0.423 52.737 53.050 0.184 0.000 0.933 111 N CB 1.322 40.063 38.487 0.423 0.000 1.137 111 N HN 0.941 nan 8.380 nan 0.000 0.498 112 G N 2.647 111.515 108.800 0.113 0.000 2.625 112 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.214 112 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.214 112 G C 1.353 176.274 174.900 0.035 0.000 1.132 112 G CA 0.163 45.306 45.100 0.072 0.000 0.782 112 G HN 0.587 nan 8.290 nan 0.000 0.538 113 R N -1.228 119.272 120.500 0.000 0.000 2.193 113 R HA 0.009 4.349 4.340 -0.000 0.000 0.229 113 R C -0.067 176.029 176.300 -0.341 0.000 1.110 113 R CA 0.524 56.507 56.100 -0.195 0.000 0.988 113 R CB -0.082 30.018 30.300 -0.333 0.000 0.871 113 R HN 0.438 nan 8.270 nan 0.000 0.458 114 Y N 0.308 120.616 120.300 0.012 0.000 2.496 114 Y HA 0.127 4.676 4.550 -0.000 0.000 0.331 114 Y C 0.373 176.274 175.900 0.002 0.000 1.140 114 Y CA -1.686 56.409 58.100 -0.007 0.000 1.166 114 Y CB 0.676 39.116 38.460 -0.032 0.000 1.249 114 Y HN 0.065 nan 8.280 nan 0.000 0.479 115 N N -0.348 118.454 118.700 0.170 0.000 2.399 115 N HA 0.002 4.742 4.740 -0.000 0.000 0.250 115 N C 0.210 175.803 175.510 0.138 0.000 1.272 115 N CA -0.159 52.968 53.050 0.128 0.000 0.928 115 N CB 0.511 39.074 38.487 0.126 0.000 1.158 115 N HN 0.645 nan 8.380 nan 0.000 0.463 116 D N -0.582 119.910 120.400 0.154 0.000 2.269 116 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 116 D C 0.977 177.362 176.300 0.141 0.000 0.963 116 D CA 0.949 55.035 54.000 0.143 0.000 0.864 116 D CB -0.557 40.341 40.800 0.164 0.000 0.936 116 D HN 0.437 nan 8.370 nan 0.000 0.505 117 S N 0.060 115.887 115.700 0.211 0.000 2.356 117 S HA -0.087 4.383 4.470 -0.000 0.000 0.223 117 S C 1.707 176.479 174.600 0.288 0.000 1.032 117 S CA 0.719 59.084 58.200 0.275 0.000 1.005 117 S CB -0.383 63.049 63.200 0.387 0.000 0.867 117 S HN 0.241 nan 8.310 nan 0.000 0.449 118 L N 1.803 123.066 121.223 0.066 0.000 2.056 118 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 118 L C 2.296 179.088 176.870 -0.131 0.000 1.078 118 L CA 1.658 56.287 54.840 -0.353 0.000 0.749 118 L CB -0.678 41.078 42.059 -0.504 0.000 0.901 118 L HN 0.269 nan 8.230 nan 0.000 0.433 119 Q N -0.710 119.070 119.800 -0.033 0.000 2.061 119 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 119 Q C 2.254 178.241 176.000 -0.020 0.000 0.984 119 Q CA 1.871 57.655 55.803 -0.032 0.000 0.846 119 Q CB -0.415 28.327 28.738 0.007 0.000 0.902 119 Q HN 0.701 nan 8.270 nan 0.000 0.421 120 A N 0.170 123.010 122.820 0.033 0.000 1.877 120 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 120 A C 1.908 179.525 177.584 0.054 0.000 1.186 120 A CA 1.439 53.495 52.037 0.033 0.000 0.620 120 A CB -0.959 18.070 19.000 0.048 0.000 0.822 120 A HN 0.506 nan 8.150 nan 0.000 0.443 121 Y N 0.667 120.973 120.300 0.010 0.000 2.128 121 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 121 Y C 2.690 178.569 175.900 -0.035 0.000 1.154 121 Y CA 1.503 59.615 58.100 0.019 0.000 1.149 121 Y CB -0.564 38.002 38.460 0.178 0.000 0.976 121 Y HN 0.307 nan 8.280 nan 0.000 0.505 122 A N 0.342 123.150 122.820 -0.019 0.000 1.933 122 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 122 A C 2.418 179.919 177.584 -0.138 0.000 1.175 122 A CA 1.864 53.834 52.037 -0.111 0.000 0.628 122 A CB -1.491 17.437 19.000 -0.119 0.000 0.814 122 A HN 0.619 nan 8.150 nan 0.000 0.444 123 A N -0.404 122.344 122.820 -0.121 0.000 1.908 123 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 123 A C 2.429 179.944 177.584 -0.116 0.000 1.181 123 A CA 2.005 53.970 52.037 -0.121 0.000 0.627 123 A CB -1.420 17.517 19.000 -0.106 0.000 0.818 123 A HN 0.736 nan 8.150 nan 0.000 0.445 124 G N -0.568 108.150 108.800 -0.138 0.000 2.418 124 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 124 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 124 G C 1.530 176.346 174.900 -0.139 0.000 1.158 124 G CA 1.272 46.294 45.100 -0.129 0.000 0.771 124 G HN 0.320 nan 8.290 nan 0.000 0.545 125 V N 1.220 120.993 119.914 -0.234 0.000 2.255 125 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 125 V C 3.227 179.278 176.094 -0.071 0.000 1.051 125 V CA 2.025 64.216 62.300 -0.181 0.000 1.018 125 V CB -0.657 31.031 31.823 -0.225 0.000 0.641 125 V HN 0.418 nan 8.190 nan 0.000 0.445 126 V N -0.995 118.882 119.914 -0.063 0.000 2.515 126 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 126 V C 2.264 178.355 176.094 -0.005 0.000 1.058 126 V CA 2.289 64.581 62.300 -0.013 0.000 1.064 126 V CB -0.814 31.012 31.823 0.006 0.000 0.675 126 V HN 0.659 nan 8.190 nan 0.000 0.461 127 E N 1.437 121.621 120.200 -0.027 0.000 2.058 127 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 127 E C 2.197 178.812 176.600 0.026 0.000 0.997 127 E CA 1.853 58.243 56.400 -0.015 0.000 0.801 127 E CB -0.507 29.173 29.700 -0.033 0.000 0.746 127 E HN 0.676 nan 8.360 nan 0.000 0.450 128 A N 0.360 123.212 122.820 0.053 0.000 1.902 128 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 128 A C 2.369 180.027 177.584 0.122 0.000 1.181 128 A CA 1.821 53.940 52.037 0.136 0.000 0.623 128 A CB -0.906 18.213 19.000 0.199 0.000 0.818 128 A HN 0.352 nan 8.150 nan 0.000 0.443 129 S N -0.519 115.222 115.700 0.069 0.000 2.399 129 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 129 S C 1.740 176.375 174.600 0.057 0.000 1.022 129 S CA 1.840 60.072 58.200 0.053 0.000 0.983 129 S CB -0.519 62.702 63.200 0.034 0.000 0.803 129 S HN 0.955 nan 8.310 nan 0.000 0.480 130 V N 0.028 119.976 119.914 0.056 0.000 3.650 130 V HA 0.377 4.497 4.120 -0.000 0.000 0.271 130 V C 1.129 177.258 176.094 0.058 0.000 1.281 130 V CA 0.902 63.233 62.300 0.053 0.000 1.120 130 V CB 0.183 32.033 31.823 0.044 0.000 0.856 130 V HN 0.540 nan 8.190 nan 0.000 0.443 131 S N -1.889 113.856 115.700 0.074 0.000 2.855 131 S HA 0.322 4.792 4.470 -0.000 0.000 0.249 131 S C 1.007 175.693 174.600 0.143 0.000 1.033 131 S CA 0.114 58.364 58.200 0.084 0.000 1.038 131 S CB 0.381 63.611 63.200 0.050 0.000 0.960 131 S HN 0.504 nan 8.310 nan 0.000 0.548 132 E N 1.842 122.143 120.200 0.169 0.000 2.085 132 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 132 E C 1.740 178.519 176.600 0.299 0.000 0.994 132 E CA 1.457 58.019 56.400 0.269 0.000 0.801 132 E CB 0.032 29.807 29.700 0.124 0.000 0.743 132 E HN 0.428 nan 8.360 nan 0.000 0.453 133 E N 0.225 120.541 120.200 0.193 0.000 2.106 133 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 133 E C 2.211 178.964 176.600 0.254 0.000 0.984 133 E CA 0.587 57.118 56.400 0.218 0.000 0.806 133 E CB -0.086 29.697 29.700 0.137 0.000 0.750 133 E HN 0.326 nan 8.360 nan 0.000 0.458 134 L N 0.379 121.709 121.223 0.179 0.000 2.083 134 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 134 L C 2.478 179.443 176.870 0.158 0.000 1.083 134 L CA 0.771 55.695 54.840 0.140 0.000 0.752 134 L CB -0.349 41.755 42.059 0.075 0.000 0.899 134 L HN 0.099 nan 8.230 nan 0.000 0.433 135 I N -1.310 119.362 120.570 0.170 0.000 2.179 135 I HA -0.360 3.810 4.170 -0.000 0.000 0.242 135 I C 2.563 178.806 176.117 0.209 0.000 1.088 135 I CA 1.527 62.888 61.300 0.103 0.000 1.357 135 I CB -0.386 37.608 38.000 -0.009 0.000 1.051 135 I HN 0.207 nan 8.210 nan 0.000 0.409 136 Y N 1.441 121.891 120.300 0.251 0.000 2.145 136 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 136 Y C 2.528 178.583 175.900 0.259 0.000 1.145 136 Y CA 1.749 60.025 58.100 0.293 0.000 1.148 136 Y CB -0.287 38.353 38.460 0.301 0.000 0.981 136 Y HN 0.016 nan 8.280 nan 0.000 0.507 137 M N -1.086 118.582 119.600 0.115 0.000 2.117 137 M HA -0.238 4.242 4.480 -0.000 0.000 0.262 137 M C 2.206 178.521 176.300 0.024 0.000 1.065 137 M CA 2.104 57.405 55.300 0.002 0.000 1.114 137 M CB -0.681 31.998 32.600 0.131 0.000 1.361 137 M HN 0.370 nan 8.290 nan 0.000 0.408 138 H N -0.254 118.813 119.070 -0.004 0.000 2.353 138 H HA -0.220 4.336 4.556 -0.000 0.000 0.300 138 H C 1.841 177.151 175.328 -0.031 0.000 1.090 138 H CA 2.025 58.057 56.048 -0.027 0.000 1.327 138 H CB -0.243 29.502 29.762 -0.029 0.000 1.383 138 H HN 0.486 nan 8.280 nan 0.000 0.508 139 W N 0.418 121.621 121.300 -0.161 0.000 2.335 139 W HA -0.234 4.426 4.660 -0.000 0.000 0.311 139 W C 1.485 177.880 176.519 -0.207 0.000 1.213 139 W CA 1.480 58.707 57.345 -0.196 0.000 1.274 139 W CB -0.261 29.125 29.460 -0.124 0.000 1.148 139 W HN 0.258 nan 8.180 nan 0.000 0.498 140 M N 0.831 120.399 119.600 -0.054 0.000 2.159 140 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 140 M C 1.471 177.677 176.300 -0.157 0.000 1.063 140 M CA 1.463 56.687 55.300 -0.127 0.000 1.110 140 M CB -1.783 30.671 32.600 -0.242 0.000 1.374 140 M HN -0.012 nan 8.290 nan 0.000 0.411 141 N N 0.048 118.646 118.700 -0.171 0.000 2.331 141 N HA -0.074 4.666 4.740 -0.000 0.000 0.180 141 N C 1.759 177.130 175.510 -0.231 0.000 1.019 141 N CA 1.940 54.892 53.050 -0.162 0.000 0.881 141 N CB -0.185 38.230 38.487 -0.121 0.000 0.972 141 N HN 0.572 nan 8.380 nan 0.000 0.435 142 T N -3.996 110.342 114.554 -0.360 0.000 3.028 142 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 142 T C 1.325 175.781 174.700 -0.407 0.000 0.979 142 T CA 0.486 62.347 62.100 -0.398 0.000 1.004 142 T CB -0.145 68.378 68.868 -0.575 0.000 1.120 142 T HN -0.027 nan 8.240 nan 0.000 0.482 143 V N -1.150 118.415 119.914 -0.582 0.000 3.392 143 V HA 0.538 4.658 4.120 -0.000 0.000 0.294 143 V C 1.922 177.641 176.094 -0.624 0.000 1.561 143 V CA 0.111 62.038 62.300 -0.622 0.000 1.056 143 V CB -0.163 31.148 31.823 -0.853 0.000 0.882 143 V HN 0.180 nan 8.190 nan 0.000 0.440 144 V N 2.422 121.981 119.914 -0.590 0.000 2.453 144 V HA -0.206 3.914 4.120 -0.000 0.000 0.252 144 V C 2.063 178.146 176.094 -0.018 0.000 1.068 144 V CA 2.946 65.109 62.300 -0.227 0.000 1.070 144 V CB -0.524 31.293 31.823 -0.010 0.000 0.664 144 V HN 0.754 nan 8.190 nan 0.000 0.461 145 N N -1.430 117.253 118.700 -0.028 0.000 2.353 145 N HA 0.013 4.753 4.740 -0.000 0.000 0.185 145 N C 0.139 175.683 175.510 0.056 0.000 1.098 145 N CA 0.045 53.120 53.050 0.041 0.000 0.872 145 N CB 0.005 38.515 38.487 0.038 0.000 0.970 145 N HN 0.636 nan 8.380 nan 0.000 0.467 146 Y N 1.385 121.638 120.300 -0.079 0.000 2.537 146 Y HA 0.037 4.587 4.550 -0.000 0.000 0.339 146 Y C 0.809 176.718 175.900 0.015 0.000 1.066 146 Y CA -0.444 57.632 58.100 -0.040 0.000 1.357 146 Y CB 0.093 38.494 38.460 -0.098 0.000 1.175 146 Y HN 0.127 nan 8.280 nan 0.000 0.525 147 c N 4.194 122.635 118.600 -0.265 0.000 4.235 147 c HA -0.191 4.378 4.570 -0.000 0.000 0.301 147 c C 1.317 175.399 174.090 -0.014 0.000 1.409 147 c CA 0.477 56.731 56.329 -0.125 0.000 2.024 147 c CB -2.346 40.111 42.510 -0.089 0.000 1.286 147 c HN 1.202 nan 8.230 nan 0.000 0.746 148 G N 1.132 109.931 108.800 -0.000 0.000 2.588 148 G HA2 0.461 4.421 3.960 -0.000 0.000 0.278 148 G HA3 0.461 4.421 3.960 -0.000 0.000 0.278 148 G C -0.311 174.532 174.900 -0.095 0.000 1.307 148 G CA 0.126 45.225 45.100 -0.002 0.000 1.016 148 G HN 0.285 nan 8.290 nan 0.000 0.503 149 P HA -0.056 nan 4.420 nan 0.000 0.222 149 P C 0.647 177.620 177.300 -0.546 0.000 1.147 149 P CA 1.217 64.024 63.100 -0.487 0.000 0.790 149 P CB 0.049 31.268 31.700 -0.802 0.000 0.780 150 F N 0.390 120.367 119.950 0.045 0.000 2.639 150 F HA 0.144 4.671 4.527 -0.000 0.000 0.302 150 F C 0.991 176.824 175.800 0.054 0.000 1.097 150 F CA -0.905 57.123 58.000 0.047 0.000 1.294 150 F CB -0.362 38.665 39.000 0.046 0.000 1.027 150 F HN -0.117 nan 8.300 nan 0.000 0.550 151 E N 0.525 120.801 120.200 0.127 0.000 2.694 151 E HA -0.237 4.113 4.350 -0.000 0.000 0.250 151 E C 0.476 177.154 176.600 0.130 0.000 0.963 151 E CA 0.053 56.509 56.400 0.094 0.000 0.949 151 E CB 0.295 30.002 29.700 0.011 0.000 0.911 151 E HN 0.541 nan 8.360 nan 0.000 0.500 152 Y N 3.966 124.288 120.300 0.037 0.000 2.263 152 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 152 Y C 0.955 176.869 175.900 0.023 0.000 1.130 152 Y CA 1.212 59.330 58.100 0.030 0.000 1.179 152 Y CB 0.400 38.871 38.460 0.019 0.000 0.998 152 Y HN 0.547 nan 8.280 nan 0.000 0.532 153 E N 1.526 121.671 120.200 -0.091 0.000 2.346 153 E HA 0.042 4.392 4.350 -0.000 0.000 0.317 153 E C 1.660 178.211 176.600 -0.082 0.000 1.404 153 E CA 0.280 56.595 56.400 -0.141 0.000 1.534 153 E CB 0.050 29.759 29.700 0.015 0.000 1.309 153 E HN 0.527 nan 8.360 nan 0.000 0.499 154 V N -1.300 118.525 119.914 -0.148 0.000 2.490 154 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 154 V C 2.021 178.071 176.094 -0.073 0.000 1.061 154 V CA 1.856 64.101 62.300 -0.091 0.000 1.064 154 V CB -0.856 30.913 31.823 -0.090 0.000 0.670 154 V HN 0.435 nan 8.190 nan 0.000 0.461 155 G N -0.441 108.314 108.800 -0.075 0.000 2.480 155 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.216 155 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.216 155 G C 1.532 176.428 174.900 -0.007 0.000 1.200 155 G CA 1.360 46.437 45.100 -0.038 0.000 0.782 155 G HN 0.677 nan 8.290 nan 0.000 0.554 156 Y N 0.901 121.154 120.300 -0.079 0.000 2.145 156 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 156 Y C 2.839 178.707 175.900 -0.053 0.000 1.145 156 Y CA 1.427 59.490 58.100 -0.062 0.000 1.148 156 Y CB -0.673 37.742 38.460 -0.074 0.000 0.981 156 Y HN 0.237 nan 8.280 nan 0.000 0.507 157 c N 0.780 119.232 118.600 -0.247 0.000 2.425 157 c HA -0.168 4.402 4.570 -0.000 0.000 0.277 157 c C 2.689 176.631 174.090 -0.246 0.000 1.280 157 c CA 1.508 57.644 56.329 -0.323 0.000 1.744 157 c CB -1.199 41.230 42.510 -0.135 0.000 1.989 157 c HN 0.725 nan 8.230 nan 0.000 0.491 158 E N 1.047 121.153 120.200 -0.156 0.000 2.072 158 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 158 E C 2.057 178.597 176.600 -0.101 0.000 0.985 158 E CA 1.143 57.483 56.400 -0.099 0.000 0.801 158 E CB -0.062 29.601 29.700 -0.062 0.000 0.750 158 E HN 0.576 nan 8.360 nan 0.000 0.452 159 K N 0.225 120.547 120.400 -0.131 0.000 2.057 159 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 159 K C 2.248 178.788 176.600 -0.099 0.000 1.049 159 K CA 1.149 57.385 56.287 -0.085 0.000 0.931 159 K CB -0.200 32.262 32.500 -0.063 0.000 0.714 159 K HN 0.127 nan 8.250 nan 0.000 0.440 160 L N 1.915 122.950 121.223 -0.313 0.000 2.017 160 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 160 L C 2.207 179.060 176.870 -0.029 0.000 1.073 160 L CA 1.854 56.542 54.840 -0.254 0.000 0.745 160 L CB -0.402 41.340 42.059 -0.530 0.000 0.894 160 L HN 0.015 nan 8.230 nan 0.000 0.432 161 K N -0.797 119.568 120.400 -0.059 0.000 2.063 161 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 161 K C 1.923 178.551 176.600 0.047 0.000 1.048 161 K CA 1.641 57.935 56.287 0.012 0.000 0.928 161 K CB -0.110 32.385 32.500 -0.008 0.000 0.713 161 K HN 0.391 nan 8.250 nan 0.000 0.442 162 N N 0.301 119.022 118.700 0.035 0.000 2.120 162 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 162 N C 1.548 177.102 175.510 0.073 0.000 1.024 162 N CA 1.100 54.174 53.050 0.041 0.000 0.852 162 N CB -0.392 38.111 38.487 0.027 0.000 1.003 162 N HN 0.207 nan 8.380 nan 0.000 0.424 163 F N 1.528 121.464 119.950 -0.023 0.000 2.075 163 F HA -0.069 4.457 4.527 -0.000 0.000 0.297 163 F C 2.068 177.882 175.800 0.022 0.000 1.113 163 F CA 1.144 59.142 58.000 -0.003 0.000 1.218 163 F CB -0.222 38.774 39.000 -0.006 0.000 0.984 163 F HN -0.068 nan 8.300 nan 0.000 0.472 164 L N 0.107 121.532 121.223 0.337 0.000 2.046 164 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 164 L C 2.390 179.316 176.870 0.093 0.000 1.077 164 L CA 1.686 56.669 54.840 0.238 0.000 0.747 164 L CB -0.836 41.352 42.059 0.215 0.000 0.896 164 L HN 0.188 nan 8.230 nan 0.000 0.432 165 E N 0.185 120.423 120.200 0.062 0.000 2.085 165 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 165 E C 2.289 178.886 176.600 -0.005 0.000 0.994 165 E CA 1.215 57.631 56.400 0.027 0.000 0.801 165 E CB -0.181 29.531 29.700 0.020 0.000 0.743 165 E HN 0.513 nan 8.360 nan 0.000 0.453 166 A N 1.639 124.432 122.820 -0.045 0.000 1.930 166 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 166 A C 1.988 179.543 177.584 -0.049 0.000 1.175 166 A CA 1.363 53.357 52.037 -0.072 0.000 0.627 166 A CB -0.597 18.318 19.000 -0.140 0.000 0.815 166 A HN 0.237 nan 8.150 nan 0.000 0.443 167 N N 0.099 118.732 118.700 -0.113 0.000 2.142 167 N HA -0.106 4.633 4.740 -0.000 0.000 0.186 167 N C 1.774 177.371 175.510 0.144 0.000 1.023 167 N CA 1.417 54.470 53.050 0.006 0.000 0.852 167 N CB -0.164 38.280 38.487 -0.071 0.000 0.998 167 N HN 0.480 nan 8.380 nan 0.000 0.424 168 L N 0.870 122.137 121.223 0.074 0.000 2.046 168 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 168 L C 2.626 179.479 176.870 -0.028 0.000 1.077 168 L CA 1.240 56.100 54.840 0.034 0.000 0.747 168 L CB -0.513 41.560 42.059 0.022 0.000 0.896 168 L HN 0.224 nan 8.230 nan 0.000 0.432 169 E N -0.085 120.108 120.200 -0.012 0.000 2.077 169 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 169 E C 1.964 178.536 176.600 -0.047 0.000 0.989 169 E CA 1.431 57.803 56.400 -0.046 0.000 0.800 169 E CB -0.464 29.224 29.700 -0.021 0.000 0.746 169 E HN 0.420 nan 8.360 nan 0.000 0.452 170 W N 0.853 122.079 121.300 -0.123 0.000 2.335 170 W HA -0.168 4.492 4.660 -0.000 0.000 0.311 170 W C 2.061 178.477 176.519 -0.172 0.000 1.213 170 W CA 2.386 59.652 57.345 -0.131 0.000 1.274 170 W CB -0.481 28.919 29.460 -0.100 0.000 1.148 170 W HN 0.092 nan 8.180 nan 0.000 0.498 171 M N 0.207 119.580 119.600 -0.378 0.000 2.117 171 M HA -0.275 4.205 4.480 -0.000 0.000 0.262 171 M C 2.264 178.229 176.300 -0.558 0.000 1.065 171 M CA 1.622 56.585 55.300 -0.561 0.000 1.114 171 M CB -0.847 31.700 32.600 -0.088 0.000 1.361 171 M HN 0.025 nan 8.290 nan 0.000 0.408 172 Q N -0.025 119.540 119.800 -0.391 0.000 2.096 172 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 172 Q C 2.074 177.841 176.000 -0.389 0.000 0.982 172 Q CA 1.585 57.160 55.803 -0.381 0.000 0.850 172 Q CB -0.541 27.999 28.738 -0.330 0.000 0.901 172 Q HN 0.363 nan 8.270 nan 0.000 0.422 173 R N 1.162 121.425 120.500 -0.395 0.000 2.081 173 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 173 R C 1.967 177.955 176.300 -0.520 0.000 1.131 173 R CA 1.304 57.185 56.100 -0.365 0.000 0.960 173 R CB -0.162 29.984 30.300 -0.258 0.000 0.856 173 R HN 0.188 nan 8.270 nan 0.000 0.436 174 E N -0.049 119.619 120.200 -0.887 0.000 2.110 174 E HA -0.209 4.140 4.350 -0.000 0.000 0.193 174 E C 1.998 178.003 176.600 -0.990 0.000 0.988 174 E CA 1.613 57.283 56.400 -1.217 0.000 0.804 174 E CB -0.195 28.090 29.700 -2.358 0.000 0.745 174 E HN 0.458 nan 8.360 nan 0.000 0.458 175 M N 0.337 119.501 119.600 -0.725 0.000 2.132 175 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 175 M C 2.103 178.267 176.300 -0.226 0.000 1.065 175 M CA 1.376 56.476 55.300 -0.334 0.000 1.122 175 M CB -0.206 32.288 32.600 -0.177 0.000 1.365 175 M HN 0.013 nan 8.290 nan 0.000 0.411 176 E N 0.433 120.486 120.200 -0.245 0.000 2.077 176 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 176 E C 1.898 178.408 176.600 -0.149 0.000 0.989 176 E CA 1.063 57.366 56.400 -0.163 0.000 0.800 176 E CB -0.181 29.422 29.700 -0.162 0.000 0.746 176 E HN 0.499 nan 8.360 nan 0.000 0.452 177 L N 0.731 121.830 121.223 -0.207 0.000 2.465 177 L HA -0.028 4.312 4.340 -0.000 0.000 0.224 177 L C 0.602 177.395 176.870 -0.129 0.000 1.145 177 L CA 0.421 55.163 54.840 -0.164 0.000 0.834 177 L CB 0.025 41.967 42.059 -0.196 0.000 0.944 177 L HN 0.067 nan 8.230 nan 0.000 0.451 178 N N -0.292 118.324 118.700 -0.139 0.000 2.672 178 N HA 0.149 4.889 4.740 -0.000 0.000 0.295 178 N C -1.973 173.554 175.510 0.028 0.000 1.924 178 N CA -0.564 52.463 53.050 -0.039 0.000 0.851 178 N CB 0.956 39.428 38.487 -0.025 0.000 1.281 178 N HN 0.023 nan 8.380 nan 0.000 0.494 179 P HA -0.018 nan 4.420 nan 0.000 0.226 179 P C 0.185 177.517 177.300 0.053 0.000 1.153 179 P CA 1.056 64.177 63.100 0.034 0.000 0.777 179 P CB 0.518 32.224 31.700 0.010 0.000 0.794 180 D N -0.748 119.685 120.400 0.055 0.000 2.349 180 D HA 0.024 4.664 4.640 -0.000 0.000 0.214 180 D C 0.502 176.854 176.300 0.085 0.000 1.063 180 D CA 0.289 54.319 54.000 0.050 0.000 0.847 180 D CB 0.208 41.028 40.800 0.033 0.000 0.933 180 D HN 0.095 nan 8.370 nan 0.000 0.513 181 S N 1.564 117.356 115.700 0.153 0.000 2.481 181 S HA 0.169 4.638 4.470 -0.000 0.000 0.276 181 S C -1.553 173.174 174.600 0.212 0.000 1.247 181 S CA -1.278 57.053 58.200 0.218 0.000 1.053 181 S CB 1.622 65.063 63.200 0.401 0.000 0.925 181 S HN -0.200 nan 8.310 nan 0.000 0.491 182 P HA -0.086 nan 4.420 nan 0.000 0.216 182 P C 0.911 178.300 177.300 0.149 0.000 1.153 182 P CA 0.864 64.056 63.100 0.152 0.000 0.848 182 P CB -0.075 31.689 31.700 0.107 0.000 0.787 183 Y N -1.079 119.210 120.300 -0.018 0.000 2.097 183 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 183 Y C 2.024 177.778 175.900 -0.244 0.000 1.152 183 Y CA 1.653 59.635 58.100 -0.197 0.000 1.136 183 Y CB -1.007 37.234 38.460 -0.365 0.000 0.975 183 Y HN -0.091 nan 8.280 nan 0.000 0.498 184 W N -1.025 120.366 121.300 0.152 0.000 2.467 184 W HA -0.115 4.545 4.660 0.000 0.000 0.275 184 W C 2.514 179.035 176.519 0.002 0.000 1.239 184 W CA 1.357 58.719 57.345 0.028 0.000 1.266 184 W CB -0.531 28.962 29.460 0.054 0.000 1.112 184 W HN 0.260 nan 8.180 nan 0.000 0.576 185 H N 0.415 119.564 119.070 0.133 0.000 2.353 185 H HA -0.174 4.381 4.556 -0.000 0.000 0.300 185 H C 2.152 177.485 175.328 0.010 0.000 1.090 185 H CA 2.059 58.154 56.048 0.077 0.000 1.327 185 H CB -0.126 29.675 29.762 0.065 0.000 1.383 185 H HN -0.068 nan 8.280 nan 0.000 0.508 186 Q N -0.093 119.618 119.800 -0.149 0.000 2.119 186 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 186 Q C 2.692 178.540 176.000 -0.253 0.000 0.972 186 Q CA 1.132 56.783 55.803 -0.253 0.000 0.847 186 Q CB -0.482 28.105 28.738 -0.252 0.000 0.903 186 Q HN 0.417 nan 8.270 nan 0.000 0.433 187 V N 0.923 120.664 119.914 -0.289 0.000 2.358 187 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 187 V C 2.511 178.600 176.094 -0.009 0.000 1.047 187 V CA 1.921 64.116 62.300 -0.176 0.000 1.035 187 V CB -0.534 31.188 31.823 -0.169 0.000 0.658 187 V HN 0.284 nan 8.190 nan 0.000 0.452 188 R N -0.151 120.370 120.500 0.035 0.000 2.081 188 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 188 R C 2.280 178.629 176.300 0.081 0.000 1.131 188 R CA 1.521 57.691 56.100 0.116 0.000 0.960 188 R CB -0.309 30.075 30.300 0.140 0.000 0.856 188 R HN 0.450 nan 8.270 nan 0.000 0.436 189 L N -0.243 120.931 121.223 -0.083 0.000 2.042 189 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 189 L C 2.330 179.198 176.870 -0.004 0.000 1.076 189 L CA 1.818 56.613 54.840 -0.075 0.000 0.749 189 L CB -0.719 41.228 42.059 -0.187 0.000 0.893 189 L HN 0.318 nan 8.230 nan 0.000 0.432 190 T N 0.249 114.797 114.554 -0.011 0.000 2.708 190 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 190 T C 1.974 176.724 174.700 0.084 0.000 1.037 190 T CA 1.195 63.305 62.100 0.016 0.000 1.146 190 T CB -0.239 68.623 68.868 -0.009 0.000 0.865 190 T HN 0.200 nan 8.240 nan 0.000 0.435 191 L N 0.280 121.595 121.223 0.153 0.000 2.156 191 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 191 L C 2.420 179.457 176.870 0.279 0.000 1.095 191 L CA 0.701 55.702 54.840 0.270 0.000 0.770 191 L CB -0.537 41.737 42.059 0.358 0.000 0.914 191 L HN 0.234 nan 8.230 nan 0.000 0.439 192 L N -0.537 120.794 121.223 0.180 0.000 2.046 192 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 192 L C 2.726 179.637 176.870 0.068 0.000 1.077 192 L CA 1.314 56.159 54.840 0.008 0.000 0.747 192 L CB -0.405 41.691 42.059 0.062 0.000 0.896 192 L HN 0.373 nan 8.230 nan 0.000 0.432 193 Q N -0.033 119.798 119.800 0.052 0.000 2.084 193 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 193 Q C 2.280 178.284 176.000 0.007 0.000 0.978 193 Q CA 1.635 57.439 55.803 0.001 0.000 0.844 193 Q CB -0.080 28.657 28.738 -0.001 0.000 0.898 193 Q HN 0.369 nan 8.270 nan 0.000 0.426 194 L N 1.178 122.442 121.223 0.068 0.000 2.017 194 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 194 L C 2.214 179.142 176.870 0.096 0.000 1.073 194 L CA 2.004 56.909 54.840 0.108 0.000 0.745 194 L CB -0.563 41.586 42.059 0.151 0.000 0.894 194 L HN 0.061 nan 8.230 nan 0.000 0.432 195 K N -0.081 120.373 120.400 0.089 0.000 2.063 195 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 195 K C 1.999 178.584 176.600 -0.026 0.000 1.048 195 K CA 1.660 57.992 56.287 0.075 0.000 0.928 195 K CB -1.112 31.400 32.500 0.020 0.000 0.713 195 K HN 0.439 nan 8.250 nan 0.000 0.442 196 G N 0.532 109.174 108.800 -0.262 0.000 2.408 196 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 196 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 196 G C 1.485 176.200 174.900 -0.308 0.000 1.150 196 G CA 0.835 45.474 45.100 -0.767 0.000 0.776 196 G HN 0.322 nan 8.290 nan 0.000 0.542 197 L N 0.436 121.598 121.223 -0.102 0.000 1.989 197 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 197 L C 2.671 179.629 176.870 0.146 0.000 1.071 197 L CA 2.597 57.481 54.840 0.074 0.000 0.749 197 L CB -0.429 41.732 42.059 0.170 0.000 0.890 197 L HN 0.398 nan 8.230 nan 0.000 0.431 198 E N -0.976 119.249 120.200 0.041 0.000 2.047 198 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 198 E C 1.741 178.250 176.600 -0.152 0.000 0.987 198 E CA 1.338 57.571 56.400 -0.279 0.000 0.799 198 E CB -0.014 29.499 29.700 -0.311 0.000 0.752 198 E HN 0.530 nan 8.360 nan 0.000 0.449 199 D N -0.147 120.212 120.400 -0.069 0.000 2.104 199 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 199 D C 1.980 178.270 176.300 -0.017 0.000 0.994 199 D CA 1.204 55.192 54.000 -0.019 0.000 0.830 199 D CB -0.499 40.342 40.800 0.069 0.000 0.959 199 D HN 0.058 nan 8.370 nan 0.000 0.452 200 S N -0.924 114.759 115.700 -0.027 0.000 2.368 200 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 200 S C 2.033 176.660 174.600 0.044 0.000 1.030 200 S CA 0.722 58.920 58.200 -0.003 0.000 0.999 200 S CB -0.457 62.731 63.200 -0.020 0.000 0.844 200 S HN 0.317 nan 8.310 nan 0.000 0.459 201 Y N 1.866 122.148 120.300 -0.030 0.000 2.224 201 Y HA -0.040 4.510 4.550 -0.000 0.000 0.289 201 Y C 2.033 177.889 175.900 -0.074 0.000 1.146 201 Y CA 2.096 60.194 58.100 -0.004 0.000 1.182 201 Y CB -0.186 38.314 38.460 0.066 0.000 0.983 201 Y HN 0.413 nan 8.280 nan 0.000 0.524 202 E N -0.914 119.267 120.200 -0.031 0.000 2.481 202 E HA 0.119 4.469 4.350 -0.000 0.000 0.195 202 E C 1.358 177.900 176.600 -0.097 0.000 1.047 202 E CA 0.489 56.833 56.400 -0.093 0.000 0.867 202 E CB -0.036 29.621 29.700 -0.072 0.000 0.858 202 E HN 0.585 nan 8.360 nan 0.000 0.513 203 G N 2.039 110.792 108.800 -0.079 0.000 2.147 203 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.244 203 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.244 203 G C -0.053 174.827 174.900 -0.032 0.000 1.005 203 G CA -0.005 45.057 45.100 -0.063 0.000 0.713 203 G HN 0.170 nan 8.290 nan 0.000 0.515 204 R N -0.713 119.779 120.500 -0.013 0.000 2.539 204 R HA 0.429 4.769 4.340 -0.000 0.000 0.295 204 R C -0.878 175.451 176.300 0.048 0.000 1.138 204 R CA -0.993 55.112 56.100 0.009 0.000 0.936 204 R CB 1.199 31.498 30.300 -0.001 0.000 1.182 204 R HN 0.062 nan 8.270 nan 0.000 0.459 205 L N 1.998 123.265 121.223 0.074 0.000 2.331 205 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 205 L C 0.641 177.595 176.870 0.140 0.000 1.106 205 L CA 0.402 55.340 54.840 0.164 0.000 0.824 205 L CB 1.463 43.618 42.059 0.160 0.000 1.142 205 L HN 0.611 nan 8.230 nan 0.000 0.443 206 T N 3.791 118.448 114.554 0.170 0.000 3.176 206 T HA 0.275 4.625 4.350 -0.000 0.000 0.337 206 T C -0.864 173.688 174.700 -0.246 0.000 0.957 206 T CA -0.513 61.587 62.100 -0.000 0.000 1.092 206 T CB -0.249 68.615 68.868 -0.006 0.000 1.018 206 T HN 0.174 nan 8.240 nan 0.000 0.473 207 F N 8.387 128.010 119.950 -0.544 0.000 2.472 207 F HA 0.570 5.097 4.527 0.000 0.000 0.364 207 F C -2.096 173.410 175.800 -0.489 0.000 1.090 207 F CA -2.068 55.391 58.000 -0.903 0.000 1.188 207 F CB 0.902 39.510 39.000 -0.653 0.000 1.105 207 F HN 0.354 nan 8.300 nan 0.000 0.536 208 P HA 0.199 nan 4.420 nan 0.000 0.290 208 P C -0.055 176.680 177.300 -0.942 0.000 1.276 208 P CA -0.375 62.269 63.100 -0.761 0.000 0.808 208 P CB 1.384 32.800 31.700 -0.474 0.000 0.966 209 T N -0.712 113.545 114.554 -0.495 0.000 3.060 209 T HA 0.362 4.712 4.350 -0.000 0.000 0.249 209 T C 0.929 175.547 174.700 -0.138 0.000 1.079 209 T CA 0.576 62.489 62.100 -0.311 0.000 1.013 209 T CB -0.091 68.697 68.868 -0.134 0.000 0.975 209 T HN 0.458 nan 8.240 nan 0.000 0.518 210 G N 1.728 110.471 108.800 -0.095 0.000 3.310 210 G HA2 0.534 4.494 3.960 -0.000 0.000 0.174 210 G HA3 0.534 4.494 3.960 -0.000 0.000 0.174 210 G C -0.740 174.185 174.900 0.043 0.000 1.097 210 G CA -1.039 44.047 45.100 -0.024 0.000 0.795 210 G HN 0.639 nan 8.290 nan 0.000 0.670 211 R N -0.672 119.823 120.500 -0.008 0.000 2.679 211 R HA 0.569 4.909 4.340 -0.000 0.000 0.269 211 R C -0.764 175.577 176.300 0.067 0.000 1.076 211 R CA -0.099 55.968 56.100 -0.056 0.000 1.160 211 R CB 0.402 30.625 30.300 -0.127 0.000 1.054 211 R HN 0.609 nan 8.270 nan 0.000 0.507 212 F N -2.432 117.471 119.950 -0.079 0.000 2.645 212 F HA 0.488 5.015 4.527 0.000 0.000 0.310 212 F C -1.423 174.357 175.800 -0.034 0.000 1.102 212 F CA -1.234 56.728 58.000 -0.064 0.000 0.952 212 F CB 1.865 40.820 39.000 -0.075 0.000 1.326 212 F HN 0.386 nan 8.300 nan 0.000 0.456 213 T N 4.085 118.731 114.554 0.154 0.000 2.772 213 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 213 T C -0.307 174.479 174.700 0.142 0.000 0.994 213 T CA -0.382 61.755 62.100 0.062 0.000 0.951 213 T CB 0.641 69.532 68.868 0.038 0.000 0.933 213 T HN 0.377 nan 8.240 nan 0.000 0.447 214 I N 3.597 124.238 120.570 0.120 0.000 2.395 214 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 214 I C 0.860 177.036 176.117 0.099 0.000 1.023 214 I CA -0.653 60.737 61.300 0.150 0.000 1.350 214 I CB 0.737 38.833 38.000 0.160 0.000 1.409 214 I HN 0.478 nan 8.210 nan 0.000 0.507 215 K N 8.279 128.733 120.400 0.090 0.000 2.412 215 K HA 0.108 4.428 4.320 -0.000 0.000 0.281 215 K C -1.370 175.293 176.600 0.105 0.000 1.027 215 K CA -1.115 55.219 56.287 0.078 0.000 0.989 215 K CB 0.569 33.102 32.500 0.056 0.000 0.935 215 K HN 0.377 nan 8.250 nan 0.000 0.475 216 P HA -0.138 nan 4.420 nan 0.000 0.218 216 P C 0.438 177.828 177.300 0.150 0.000 1.149 216 P CA 1.310 64.481 63.100 0.118 0.000 0.817 216 P CB 0.262 32.020 31.700 0.097 0.000 0.785 217 L N -1.690 119.629 121.223 0.160 0.000 3.110 217 L HA 0.369 4.708 4.340 -0.000 0.000 0.266 217 L C 1.478 178.539 176.870 0.317 0.000 1.257 217 L CA -0.497 54.477 54.840 0.223 0.000 1.038 217 L CB 0.213 42.391 42.059 0.198 0.000 1.395 217 L HN -0.046 nan 8.230 nan 0.000 0.566 218 G N -0.490 108.464 108.800 0.256 0.000 2.975 218 G HA2 0.049 4.009 3.960 -0.000 0.000 0.159 218 G HA3 0.049 4.009 3.960 -0.000 0.000 0.159 218 G C 0.515 175.708 174.900 0.487 0.000 1.525 218 G CA -0.258 44.985 45.100 0.239 0.000 1.075 218 G HN -0.052 nan 8.290 nan 0.000 0.574 219 F N -0.012 120.003 119.950 0.108 0.000 2.408 219 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 219 F C 2.469 178.364 175.800 0.159 0.000 1.090 219 F CA -0.218 57.870 58.000 0.146 0.000 1.427 219 F CB -0.813 38.201 39.000 0.024 0.000 1.070 219 F HN 0.096 nan 8.300 nan 0.000 0.549 220 L N 0.090 121.507 121.223 0.323 0.000 2.081 220 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 220 L C 2.114 179.092 176.870 0.179 0.000 1.080 220 L CA 1.658 56.628 54.840 0.218 0.000 0.754 220 L CB -0.805 41.365 42.059 0.185 0.000 0.893 220 L HN 0.108 nan 8.230 nan 0.000 0.433 221 L N -1.385 119.968 121.223 0.216 0.000 2.131 221 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 221 L C 2.394 179.261 176.870 -0.006 0.000 1.092 221 L CA 1.080 55.967 54.840 0.078 0.000 0.759 221 L CB -0.479 41.608 42.059 0.046 0.000 0.903 221 L HN 0.337 nan 8.230 nan 0.000 0.435 222 L N -0.711 120.559 121.223 0.079 0.000 2.275 222 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 222 L C 2.452 179.328 176.870 0.011 0.000 1.119 222 L CA 0.609 55.454 54.840 0.009 0.000 0.790 222 L CB -0.322 41.737 42.059 -0.000 0.000 0.919 222 L HN 0.396 nan 8.230 nan 0.000 0.443 223 Q N 0.049 119.873 119.800 0.041 0.000 2.339 223 Q HA 0.067 4.406 4.340 -0.000 0.000 0.205 223 Q C 1.824 177.838 176.000 0.023 0.000 0.925 223 Q CA 0.767 56.593 55.803 0.038 0.000 0.898 223 Q CB 0.264 29.042 28.738 0.066 0.000 1.013 223 Q HN 0.690 nan 8.270 nan 0.000 0.504 224 I N -2.419 118.157 120.570 0.010 0.000 3.891 224 I HA 0.270 4.440 4.170 -0.000 0.000 0.331 224 I C 0.977 177.062 176.117 -0.053 0.000 1.406 224 I CA -0.104 61.197 61.300 0.001 0.000 1.139 224 I CB 0.241 38.260 38.000 0.032 0.000 1.056 224 I HN -0.249 nan 8.210 nan 0.000 0.399 225 S N 2.129 117.780 115.700 -0.081 0.000 2.370 225 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 225 S C 2.034 176.587 174.600 -0.078 0.000 1.033 225 S CA 1.807 59.935 58.200 -0.121 0.000 1.011 225 S CB -0.624 62.506 63.200 -0.117 0.000 0.852 225 S HN 0.754 nan 8.310 nan 0.000 0.457 226 G N 1.665 110.441 108.800 -0.040 0.000 2.394 226 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 226 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 226 G C 1.055 175.946 174.900 -0.017 0.000 1.165 226 G CA 0.668 45.755 45.100 -0.023 0.000 0.784 226 G HN 0.410 nan 8.290 nan 0.000 0.535 227 D N 0.557 120.953 120.400 -0.007 0.000 2.178 227 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 227 D C 2.536 178.827 176.300 -0.016 0.000 0.980 227 D CA 0.513 54.514 54.000 0.003 0.000 0.842 227 D CB 0.031 40.850 40.800 0.031 0.000 0.948 227 D HN 0.270 nan 8.370 nan 0.000 0.472 228 L N 0.994 122.199 121.223 -0.029 0.000 2.201 228 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 228 L C 2.246 179.107 176.870 -0.014 0.000 1.105 228 L CA 0.793 55.621 54.840 -0.018 0.000 0.775 228 L CB -0.291 41.726 42.059 -0.070 0.000 0.913 228 L HN -0.019 nan 8.230 nan 0.000 0.440 229 E N -0.007 120.176 120.200 -0.028 0.000 2.160 229 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 229 E C 1.296 177.882 176.600 -0.024 0.000 0.991 229 E CA 1.317 57.701 56.400 -0.026 0.000 0.810 229 E CB 0.032 29.717 29.700 -0.025 0.000 0.742 229 E HN 0.584 nan 8.360 nan 0.000 0.466 230 D N -0.123 120.263 120.400 -0.024 0.000 2.379 230 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 230 D C 2.097 178.369 176.300 -0.046 0.000 1.006 230 D CA 0.166 54.149 54.000 -0.028 0.000 0.893 230 D CB 0.195 40.983 40.800 -0.021 0.000 1.019 230 D HN 0.127 nan 8.370 nan 0.000 0.503 231 L N 1.449 122.635 121.223 -0.061 0.000 2.083 231 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 231 L C 2.357 179.232 176.870 0.008 0.000 1.083 231 L CA 1.192 55.965 54.840 -0.111 0.000 0.752 231 L CB -0.290 41.672 42.059 -0.162 0.000 0.899 231 L HN -0.017 nan 8.230 nan 0.000 0.433 232 E N 0.111 120.337 120.200 0.044 0.000 2.021 232 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 232 E C -0.635 175.934 176.600 -0.051 0.000 1.015 232 E CA 1.754 58.139 56.400 -0.025 0.000 0.824 232 E CB -1.114 28.507 29.700 -0.132 0.000 0.762 232 E HN 0.450 nan 8.360 nan 0.000 0.454 233 P HA -0.132 nan 4.420 nan 0.000 0.218 233 P C 1.000 178.291 177.300 -0.016 0.000 1.149 233 P CA 1.581 64.659 63.100 -0.038 0.000 0.817 233 P CB 0.036 31.716 31.700 -0.033 0.000 0.785 234 A N -0.055 122.753 122.820 -0.020 0.000 2.015 234 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 234 A C 2.101 179.686 177.584 0.002 0.000 1.163 234 A CA 1.047 53.072 52.037 -0.020 0.000 0.646 234 A CB -1.301 17.666 19.000 -0.055 0.000 0.806 234 A HN 0.181 nan 8.150 nan 0.000 0.448 235 L N -0.668 120.576 121.223 0.035 0.000 2.741 235 L HA 0.131 4.471 4.340 -0.000 0.000 0.237 235 L C -0.207 176.740 176.870 0.128 0.000 1.178 235 L CA -0.284 54.614 54.840 0.096 0.000 0.973 235 L CB -0.293 41.861 42.059 0.159 0.000 1.255 235 L HN 0.340 nan 8.230 nan 0.000 0.498 236 N N 1.013 119.748 118.700 0.058 0.000 2.754 236 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 236 N C 0.273 175.785 175.510 0.002 0.000 1.093 236 N CA 0.886 53.951 53.050 0.026 0.000 0.699 236 N CB -0.937 37.569 38.487 0.032 0.000 1.016 236 N HN 0.456 nan 8.380 nan 0.000 0.552 237 K N 0.919 121.270 120.400 -0.081 0.000 2.355 237 K HA 0.195 4.515 4.320 -0.000 0.000 0.270 237 K C 0.796 177.299 176.600 -0.162 0.000 1.003 237 K CA 0.340 56.470 56.287 -0.262 0.000 0.957 237 K CB 0.578 32.638 32.500 -0.733 0.000 0.939 237 K HN 0.293 nan 8.250 nan 0.000 0.482 246 S N 0.118 115.804 115.700 -0.024 0.000 2.548 246 S HA 0.603 5.073 4.470 -0.000 0.000 0.277 246 S C 0.549 175.142 174.600 -0.011 0.000 1.315 246 S CA 1.476 59.668 58.200 -0.013 0.000 1.050 246 S CB 0.249 63.445 63.200 -0.006 0.000 0.918 246 S HN 2.346 nan 8.310 nan 0.000 0.497 247 G N 2.960 111.755 108.800 -0.007 0.000 2.334 247 G HA2 0.052 4.011 3.960 -0.000 0.000 0.315 247 G HA3 0.052 4.011 3.960 -0.000 0.000 0.315 247 G C -0.348 174.547 174.900 -0.007 0.000 1.284 247 G CA -0.410 44.687 45.100 -0.006 0.000 0.985 247 G HN 0.889 nan 8.290 nan 0.000 0.504 248 S N 0.000 115.696 115.700 -0.007 0.000 2.498 248 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 248 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 248 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517