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 1x35_1_B DATA FIRST_RESID 72 DATA SEQUENCE GGITVLTHSE LSAEIGVTDS IVVSSELVMP YTVGTWLRGV AANWSKYSWL DATA SEQUENCE SVRYTYIPSC PSSTAGSIHM GFQYDMADTV PVSVNQLSNL RGYVSGQVWS DATA SEQUENCE GSAGLCFING TRCSDTSTAI STTLDVSKLG KKWYPYKTSA DYATAVGVDV DATA SEQUENCE NIATPLVPAR LVIALLDGSS STAVAAGRIY CTYTIQMIEP TASALNN 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 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 72 G C 0.000 174.923 174.900 0.038 0.000 0.946 72 G CA 0.000 45.124 45.100 0.040 0.000 0.502 73 G N 0.633 109.460 108.800 0.046 0.000 2.527 73 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 73 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 73 G C 1.283 176.230 174.900 0.078 0.000 1.177 73 G CA 0.726 45.853 45.100 0.046 0.000 0.695 73 G HN 1.854 nan 8.290 nan 0.000 0.517 74 I N -1.124 119.487 120.570 0.069 0.000 2.556 74 I HA 0.636 4.806 4.170 0.000 0.000 0.177 74 I C 0.501 176.679 176.117 0.102 0.000 1.387 74 I CA 0.678 62.028 61.300 0.083 0.000 0.595 74 I CB -0.213 37.846 38.000 0.098 0.000 1.857 74 I HN 0.267 nan 8.210 nan 0.000 1.071 75 T N 0.468 115.041 114.554 0.032 0.000 4.063 75 T HA 0.322 4.672 4.350 0.000 0.000 0.430 75 T C -1.047 173.602 174.700 -0.084 0.000 1.293 75 T CA -0.543 61.550 62.100 -0.012 0.000 1.109 75 T CB 1.397 70.234 68.868 -0.052 0.000 1.320 75 T HN 0.454 nan 8.240 nan 0.000 0.456 76 V N 3.303 123.206 119.914 -0.019 0.000 2.326 76 V HA 0.842 4.962 4.120 0.000 0.000 0.281 76 V C 0.513 176.623 176.094 0.026 0.000 1.015 76 V CA -0.753 61.548 62.300 0.002 0.000 0.823 76 V CB 0.965 32.811 31.823 0.039 0.000 1.009 76 V HN 0.974 nan 8.190 nan 0.000 0.436 77 L N 3.331 124.578 121.223 0.040 0.000 2.322 77 L HA 1.041 5.381 4.340 0.000 0.000 0.279 77 L C 0.339 177.323 176.870 0.190 0.000 1.036 77 L CA -0.371 54.548 54.840 0.132 0.000 0.807 77 L CB 1.370 43.543 42.059 0.189 0.000 1.226 77 L HN 0.717 nan 8.230 nan 0.000 0.433 78 T N 1.702 116.342 114.554 0.144 0.000 2.965 78 T HA 0.643 4.993 4.350 0.000 0.000 0.306 78 T C -0.956 173.742 174.700 -0.005 0.000 0.991 78 T CA -0.322 61.813 62.100 0.058 0.000 1.001 78 T CB 0.618 69.496 68.868 0.017 0.000 0.984 78 T HN 1.035 nan 8.240 nan 0.000 0.446 79 H N 0.756 119.562 119.070 -0.440 0.000 2.960 79 H HA 0.796 5.352 4.556 -0.000 0.000 0.338 79 H C -1.297 173.597 175.328 -0.724 0.000 1.261 79 H CA -0.685 55.040 56.048 -0.538 0.000 1.136 79 H CB 2.268 31.793 29.762 -0.396 0.000 1.875 79 H HN 0.524 nan 8.280 nan 0.000 0.550 80 S N 0.937 115.965 115.700 -1.119 0.000 2.775 80 S HA 0.408 4.878 4.470 0.000 0.000 0.277 80 S C -1.592 172.659 174.600 -0.581 0.000 1.156 80 S CA -0.681 57.114 58.200 -0.675 0.000 1.081 80 S CB 0.035 62.969 63.200 -0.444 0.000 1.054 80 S HN 0.642 nan 8.310 nan 0.000 0.482 81 E N 1.820 121.914 120.200 -0.176 0.000 2.392 81 E HA 0.766 5.116 4.350 0.000 0.000 0.269 81 E C -0.139 176.541 176.600 0.133 0.000 0.924 81 E CA -1.320 55.099 56.400 0.032 0.000 0.784 81 E CB 0.951 30.744 29.700 0.154 0.000 1.292 81 E HN 0.495 nan 8.360 nan 0.000 0.447 82 L N 1.032 122.271 121.223 0.026 0.000 2.462 82 L HA 0.202 4.542 4.340 0.000 0.000 0.272 82 L C 1.142 177.961 176.870 -0.085 0.000 1.166 82 L CA 0.579 55.251 54.840 -0.281 0.000 0.880 82 L CB 0.364 42.199 42.059 -0.374 0.000 1.142 82 L HN 0.775 nan 8.230 nan 0.000 0.473 83 S N 1.160 116.823 115.700 -0.061 0.000 2.492 83 S HA 0.654 5.124 4.470 0.000 0.000 0.218 83 S C 0.583 175.204 174.600 0.035 0.000 1.016 83 S CA 0.827 59.069 58.200 0.070 0.000 0.916 83 S CB -0.046 63.289 63.200 0.226 0.000 0.791 83 S HN 2.513 nan 8.310 nan 0.000 0.513 84 A N 0.753 123.550 122.820 -0.039 0.000 2.572 84 A HA 0.456 4.776 4.320 0.000 0.000 0.303 84 A C -1.218 176.331 177.584 -0.059 0.000 1.059 84 A CA -0.749 51.272 52.037 -0.028 0.000 0.788 84 A CB 0.638 19.645 19.000 0.012 0.000 1.282 84 A HN 0.317 nan 8.150 nan 0.000 0.397 85 E N 1.692 121.864 120.200 -0.047 0.000 2.343 85 E HA 0.448 4.798 4.350 0.000 0.000 0.269 85 E C -0.531 176.078 176.600 0.015 0.000 1.047 85 E CA -0.434 55.944 56.400 -0.038 0.000 0.874 85 E CB 1.114 30.796 29.700 -0.031 0.000 1.033 85 E HN 0.475 nan 8.360 nan 0.000 0.409 86 I N 1.601 122.203 120.570 0.053 0.000 2.406 86 I HA 0.313 4.483 4.170 0.000 0.000 0.290 86 I C 0.507 176.672 176.117 0.079 0.000 0.999 86 I CA -0.505 60.850 61.300 0.092 0.000 1.124 86 I CB 1.192 39.315 38.000 0.205 0.000 1.289 86 I HN 0.462 nan 8.210 nan 0.000 0.441 87 G N 4.995 113.828 108.800 0.054 0.000 2.356 87 G HA2 0.662 4.622 3.960 0.000 0.000 0.322 87 G HA3 0.662 4.622 3.960 0.000 0.000 0.322 87 G C -0.625 174.302 174.900 0.044 0.000 1.125 87 G CA -0.393 44.735 45.100 0.046 0.000 0.885 87 G HN 0.672 nan 8.290 nan 0.000 0.467 88 V N 1.449 121.392 119.914 0.048 0.000 2.384 88 V HA 0.854 4.974 4.120 0.000 0.000 0.287 88 V C 0.578 176.692 176.094 0.034 0.000 1.020 88 V CA -0.081 62.244 62.300 0.041 0.000 0.850 88 V CB 1.249 nan 31.823 nan 0.000 0.987 88 V HN 1.084 nan 8.190 nan 0.000 0.436 89 T N 0.242 114.811 114.554 0.025 0.000 2.676 89 T HA 0.542 4.892 4.350 0.000 0.000 0.269 89 T C 0.447 175.159 174.700 0.019 0.000 0.952 89 T CA 0.419 62.532 62.100 0.021 0.000 1.040 89 T CB 1.832 70.709 68.868 0.015 0.000 1.352 89 T HN 0.726 nan 8.240 nan 0.000 0.554 90 D N -0.782 119.627 120.400 0.015 0.000 2.423 90 D HA 0.171 4.811 4.640 0.000 0.000 0.208 90 D C 0.898 177.201 176.300 0.005 0.000 1.068 90 D CA 0.078 54.086 54.000 0.012 0.000 0.860 90 D CB -0.320 40.487 40.800 0.013 0.000 0.992 90 D HN 0.758 nan 8.370 nan 0.000 0.504 91 S N 1.211 116.913 115.700 0.003 0.000 2.404 91 S HA 0.550 5.020 4.470 0.000 0.000 0.309 91 S C 0.820 175.415 174.600 -0.008 0.000 1.076 91 S CA -0.378 57.820 58.200 -0.003 0.000 1.095 91 S CB -0.241 nan 63.200 nan 0.000 0.972 91 S HN 0.537 nan 8.310 nan 0.000 0.484 92 I N 3.425 123.985 120.570 -0.017 0.000 3.352 92 I HA 0.308 4.478 4.170 0.000 0.000 0.289 92 I C 0.404 176.505 176.117 -0.026 0.000 1.203 92 I CA 0.026 61.309 61.300 -0.029 0.000 1.454 92 I CB -1.658 nan 38.000 nan 0.000 1.519 92 I HN 0.498 nan 8.210 nan 0.000 0.628 93 V N 6.456 126.359 119.914 -0.018 0.000 2.432 93 V HA 0.483 4.603 4.120 0.000 0.000 0.275 93 V C 0.343 176.425 176.094 -0.020 0.000 1.043 93 V CA -0.701 61.590 62.300 -0.014 0.000 0.925 93 V CB 1.105 32.925 31.823 -0.005 0.000 0.985 93 V HN 0.639 nan 8.190 nan 0.000 0.466 94 V N 5.178 125.078 119.914 -0.022 0.000 2.357 94 V HA 0.529 4.649 4.120 0.000 0.000 0.284 94 V C 0.332 176.414 176.094 -0.019 0.000 1.018 94 V CA -0.195 62.089 62.300 -0.027 0.000 0.841 94 V CB 1.619 33.421 31.823 -0.034 0.000 0.991 94 V HN 1.046 nan 8.190 nan 0.000 0.437 95 S N 3.612 119.299 115.700 -0.022 0.000 2.786 95 S HA 0.954 5.424 4.470 0.000 0.000 0.307 95 S C -0.198 174.385 174.600 -0.029 0.000 1.121 95 S CA -0.411 57.778 58.200 -0.018 0.000 0.975 95 S CB 2.081 65.272 63.200 -0.015 0.000 1.220 95 S HN 1.141 nan 8.310 nan 0.000 0.550 96 S N -0.555 115.131 115.700 -0.023 0.000 2.542 96 S HA 0.628 5.098 4.470 0.000 0.000 0.276 96 S C -2.000 172.585 174.600 -0.025 0.000 1.148 96 S CA -0.884 57.297 58.200 -0.032 0.000 0.886 96 S CB 1.615 64.811 63.200 -0.007 0.000 1.109 96 S HN 0.686 nan 8.310 nan 0.000 0.458 97 E N 1.910 122.081 120.200 -0.048 0.000 2.272 97 E HA 0.453 4.803 4.350 0.000 0.000 0.269 97 E C -0.600 175.993 176.600 -0.012 0.000 0.877 97 E CA -0.691 55.693 56.400 -0.026 0.000 0.755 97 E CB 2.051 31.731 29.700 -0.034 0.000 1.192 97 E HN 0.702 nan 8.360 nan 0.000 0.422 98 L N 1.137 122.356 121.223 -0.008 0.000 2.439 98 L HA 0.175 4.515 4.340 0.000 0.000 0.269 98 L C 0.566 177.483 176.870 0.077 0.000 1.179 98 L CA -0.550 54.283 54.840 -0.011 0.000 0.828 98 L CB 0.426 42.406 42.059 -0.132 0.000 1.106 98 L HN 0.240 nan 8.230 nan 0.000 0.467 99 V N 4.062 124.044 119.914 0.113 0.000 2.224 99 V HA 0.185 4.305 4.120 0.000 0.000 0.289 99 V C 0.207 176.520 176.094 0.364 0.000 1.518 99 V CA -0.013 62.404 62.300 0.195 0.000 1.533 99 V CB -0.414 31.470 31.823 0.100 0.000 1.460 99 V HN 0.749 nan 8.190 nan 0.000 0.515 100 M N 0.829 120.615 119.600 0.310 0.000 2.593 100 M HA 0.635 5.115 4.480 0.000 0.000 0.290 100 M C -2.508 173.854 176.300 0.104 0.000 1.244 100 M CA -1.703 53.769 55.300 0.286 0.000 0.857 100 M CB 2.551 35.188 32.600 0.062 0.000 1.738 100 M HN -0.107 nan 8.290 nan 0.000 0.461 101 P HA -0.227 nan 4.420 nan 0.000 0.216 101 P C 1.043 178.150 177.300 -0.322 0.000 1.167 101 P CA 1.883 64.679 63.100 -0.507 0.000 0.914 101 P CB -0.334 30.669 31.700 -1.162 0.000 0.793 102 Y N 0.223 120.256 120.300 -0.445 0.000 2.365 102 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 102 Y C 1.813 177.695 175.900 -0.029 0.000 1.162 102 Y CA 2.102 60.142 58.100 -0.100 0.000 1.260 102 Y CB -0.788 37.753 38.460 0.135 0.000 0.976 102 Y HN 0.070 nan 8.280 nan 0.000 0.548 103 T N -5.008 109.623 114.554 0.128 0.000 3.000 103 T HA 0.040 4.390 4.350 0.000 0.000 0.248 103 T C 1.838 176.592 174.700 0.090 0.000 1.034 103 T CA 0.633 62.803 62.100 0.118 0.000 1.060 103 T CB -0.765 68.171 68.868 0.114 0.000 0.983 103 T HN 0.069 nan 8.240 nan 0.000 0.482 104 V N 1.820 121.785 119.914 0.086 0.000 2.252 104 V HA 0.185 4.305 4.120 0.000 0.000 0.249 104 V C 1.546 177.706 176.094 0.110 0.000 1.056 104 V CA 1.786 64.151 62.300 0.108 0.000 1.022 104 V CB -1.176 30.640 31.823 -0.012 0.000 0.641 104 V HN 0.876 nan 8.190 nan 0.000 0.445 105 G N -2.209 106.634 108.800 0.073 0.000 2.632 105 G HA2 0.409 4.369 3.960 0.000 0.000 0.292 105 G HA3 0.409 4.369 3.960 0.000 0.000 0.292 105 G C 0.387 175.334 174.900 0.079 0.000 1.465 105 G CA 0.321 45.486 45.100 0.109 0.000 0.824 105 G HN 0.165 nan 8.290 nan 0.000 0.509 106 T N -2.094 112.511 114.554 0.085 0.000 2.665 106 T HA -0.249 4.101 4.350 0.000 0.000 0.268 106 T C 1.859 176.627 174.700 0.114 0.000 1.035 106 T CA 2.156 64.291 62.100 0.058 0.000 1.151 106 T CB -0.365 68.550 68.868 0.079 0.000 0.862 106 T HN 0.568 nan 8.240 nan 0.000 0.438 107 W N 1.792 123.134 121.300 0.069 0.000 2.353 107 W HA 0.020 4.680 4.660 0.000 0.000 0.319 107 W C 2.182 178.761 176.519 0.100 0.000 1.207 107 W CA 1.083 58.490 57.345 0.103 0.000 1.291 107 W CB -0.890 28.678 29.460 0.179 0.000 1.159 107 W HN 0.226 nan 8.180 nan 0.000 0.478 108 L N 1.807 123.172 121.223 0.236 0.000 2.042 108 L HA -0.178 4.162 4.340 0.000 0.000 0.210 108 L C 2.672 179.421 176.870 -0.203 0.000 1.076 108 L CA 2.544 57.348 54.840 -0.059 0.000 0.749 108 L CB -1.225 40.854 42.059 0.032 0.000 0.893 108 L HN 0.149 nan 8.230 nan 0.000 0.432 109 R N -0.501 119.915 120.500 -0.140 0.000 2.103 109 R HA -0.190 4.150 4.340 0.000 0.000 0.242 109 R C 2.142 178.409 176.300 -0.054 0.000 1.142 109 R CA 1.713 57.726 56.100 -0.144 0.000 0.960 109 R CB -0.913 29.233 30.300 -0.256 0.000 0.858 109 R HN 0.585 nan 8.270 nan 0.000 0.439 110 G N 0.147 108.864 108.800 -0.138 0.000 2.422 110 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 110 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 110 G C 1.430 176.254 174.900 -0.126 0.000 1.146 110 G CA 1.109 46.130 45.100 -0.133 0.000 0.769 110 G HN 0.372 nan 8.290 nan 0.000 0.547 111 V N -0.919 118.840 119.914 -0.258 0.000 2.283 111 V HA 0.266 4.386 4.120 0.000 0.000 0.239 111 V C 2.977 179.188 176.094 0.195 0.000 1.035 111 V CA 1.609 63.843 62.300 -0.110 0.000 1.018 111 V CB -1.268 30.326 31.823 -0.382 0.000 0.658 111 V HN 0.383 nan 8.190 nan 0.000 0.459 112 A N 1.006 123.862 122.820 0.060 0.000 2.067 112 A HA -0.221 4.099 4.320 0.000 0.000 0.224 112 A C 2.436 180.374 177.584 0.591 0.000 1.172 112 A CA 3.051 55.176 52.037 0.148 0.000 0.662 112 A CB -1.239 17.560 19.000 -0.336 0.000 0.814 112 A HN 1.211 nan 8.150 nan 0.000 0.468 113 A N 0.327 123.512 122.820 0.608 0.000 1.940 113 A HA -0.223 4.097 4.320 0.000 0.000 0.219 113 A C 1.700 179.359 177.584 0.125 0.000 1.176 113 A CA 1.511 53.703 52.037 0.259 0.000 0.631 113 A CB -0.868 18.162 19.000 0.049 0.000 0.814 113 A HN 0.789 nan 8.150 nan 0.000 0.446 114 N N -1.585 117.197 118.700 0.136 0.000 2.609 114 N HA -0.061 4.679 4.740 0.000 0.000 0.190 114 N C -0.646 174.655 175.510 -0.348 0.000 1.157 114 N CA 0.154 53.073 53.050 -0.218 0.000 0.918 114 N CB 0.043 38.209 38.487 -0.534 0.000 0.978 114 N HN 0.601 nan 8.380 nan 0.000 0.448 115 W N 0.003 121.339 121.300 0.060 0.000 2.839 115 W HA 0.240 4.900 4.660 -0.000 0.000 0.334 115 W C 0.531 177.122 176.519 0.121 0.000 1.064 115 W CA -0.817 56.572 57.345 0.074 0.000 1.236 115 W CB 1.552 31.063 29.460 0.085 0.000 1.405 115 W HN -0.125 nan 8.180 nan 0.000 0.478 116 S N 1.884 117.742 115.700 0.264 0.000 2.351 116 S HA -0.130 4.340 4.470 0.000 0.000 0.220 116 S C 1.064 175.846 174.600 0.304 0.000 1.035 116 S CA 1.969 60.294 58.200 0.208 0.000 1.031 116 S CB 0.001 63.266 63.200 0.108 0.000 0.928 116 S HN 0.462 nan 8.310 nan 0.000 0.433 117 K N 0.197 120.770 120.400 0.288 0.000 2.303 117 K HA 0.733 5.053 4.320 0.000 0.000 0.233 117 K C -0.651 176.231 176.600 0.470 0.000 1.046 117 K CA -0.571 55.922 56.287 0.343 0.000 0.895 117 K CB 0.441 33.043 32.500 0.170 0.000 1.220 117 K HN 0.514 nan 8.250 nan 0.000 0.470 118 Y N -3.140 117.317 120.300 0.263 0.000 2.702 118 Y HA 0.667 5.217 4.550 0.000 0.000 0.336 118 Y C -0.710 175.265 175.900 0.125 0.000 1.203 118 Y CA -1.029 57.186 58.100 0.191 0.000 1.072 118 Y CB 0.834 39.191 38.460 -0.172 0.000 1.327 118 Y HN 0.683 nan 8.280 nan 0.000 0.456 119 S N 1.048 116.591 115.700 -0.262 0.000 2.571 119 S HA 0.536 5.006 4.470 0.000 0.000 0.284 119 S C -1.800 172.608 174.600 -0.320 0.000 1.128 119 S CA -0.593 57.205 58.200 -0.669 0.000 0.970 119 S CB 0.607 62.959 63.200 -1.413 0.000 1.039 119 S HN 0.687 nan 8.310 nan 0.000 0.485 120 W N 3.454 124.665 121.300 -0.148 0.000 2.216 120 W HA 0.443 5.103 4.660 -0.000 0.000 0.326 120 W C 1.346 177.798 176.519 -0.111 0.000 1.319 120 W CA -0.154 57.160 57.345 -0.051 0.000 1.213 120 W CB 1.020 30.456 29.460 -0.039 0.000 1.171 120 W HN 0.739 nan 8.180 nan 0.000 0.557 121 L N 1.957 123.342 121.223 0.271 0.000 2.526 121 L HA 0.361 4.701 4.340 0.000 0.000 0.210 121 L C 0.633 177.543 176.870 0.067 0.000 1.048 121 L CA 0.885 55.785 54.840 0.100 0.000 0.852 121 L CB 0.020 42.127 42.059 0.079 0.000 1.128 121 L HN 0.388 nan 8.230 nan 0.000 0.482 122 S N -0.350 115.400 115.700 0.083 0.000 2.614 122 S HA 0.604 5.074 4.470 0.000 0.000 0.259 122 S C -1.534 173.020 174.600 -0.076 0.000 1.118 122 S CA -0.263 57.926 58.200 -0.017 0.000 1.065 122 S CB 0.995 64.174 63.200 -0.034 0.000 1.121 122 S HN 0.495 nan 8.310 nan 0.000 0.458 123 V N 5.707 125.498 119.914 -0.203 0.000 2.435 123 V HA 0.714 4.834 4.120 0.000 0.000 0.290 123 V C 0.164 176.123 176.094 -0.226 0.000 1.030 123 V CA -0.694 61.384 62.300 -0.370 0.000 0.881 123 V CB 1.586 32.980 31.823 -0.716 0.000 0.983 123 V HN 0.789 nan 8.190 nan 0.000 0.445 124 R N 4.047 124.399 120.500 -0.246 0.000 2.531 124 R HA 0.406 4.746 4.340 0.000 0.000 0.293 124 R C -2.068 174.174 176.300 -0.097 0.000 1.124 124 R CA -0.557 55.495 56.100 -0.080 0.000 0.945 124 R CB 1.117 31.389 30.300 -0.047 0.000 1.195 124 R HN 0.617 nan 8.270 nan 0.000 0.433 125 Y N 2.147 122.512 120.300 0.107 0.000 2.313 125 Y HA 0.346 4.896 4.550 -0.000 0.000 0.332 125 Y C 0.202 176.172 175.900 0.117 0.000 1.071 125 Y CA 0.030 58.191 58.100 0.103 0.000 1.169 125 Y CB 2.241 40.743 38.460 0.070 0.000 1.192 125 Y HN 0.411 nan 8.280 nan 0.000 0.487 126 T N 3.201 117.915 114.554 0.266 0.000 2.879 126 T HA 0.194 4.544 4.350 0.000 0.000 0.290 126 T C -1.419 173.403 174.700 0.204 0.000 0.993 126 T CA -0.781 61.434 62.100 0.191 0.000 0.975 126 T CB 0.588 69.538 68.868 0.137 0.000 0.981 126 T HN 0.428 nan 8.240 nan 0.000 0.439 127 Y N 4.342 124.662 120.300 0.033 0.000 2.304 127 Y HA 0.582 5.132 4.550 0.000 0.000 0.328 127 Y C -0.766 175.146 175.900 0.021 0.000 1.123 127 Y CA -1.088 57.030 58.100 0.030 0.000 1.218 127 Y CB 0.482 38.915 38.460 -0.046 0.000 1.207 127 Y HN 0.434 nan 8.280 nan 0.000 0.495 128 I N 8.721 128.912 120.570 -0.632 0.000 2.468 128 I HA 0.275 4.445 4.170 0.000 0.000 0.285 128 I C -2.352 173.378 176.117 -0.645 0.000 1.039 128 I CA -2.741 58.299 61.300 -0.433 0.000 1.074 128 I CB 1.604 39.526 38.000 -0.130 0.000 1.228 128 I HN 0.527 nan 8.210 nan 0.000 0.436 129 P HA 0.152 nan 4.420 nan 0.000 0.272 129 P C 0.062 177.317 177.300 -0.075 0.000 1.254 129 P CA 0.047 63.053 63.100 -0.156 0.000 0.795 129 P CB 0.912 32.662 31.700 0.084 0.000 1.022 130 S N -3.147 112.561 115.700 0.014 0.000 2.762 130 S HA 0.189 4.659 4.470 0.000 0.000 0.217 130 S C 0.051 174.682 174.600 0.051 0.000 0.752 130 S CA -0.592 57.621 58.200 0.021 0.000 1.029 130 S CB -1.636 61.566 63.200 0.003 0.000 1.502 130 S HN 0.798 nan 8.310 nan 0.000 0.510 131 C N -0.524 118.829 119.300 0.088 0.000 3.161 131 C HA 0.978 5.438 4.460 0.000 0.000 0.330 131 C C -2.794 172.245 174.990 0.081 0.000 1.396 131 C CA -1.812 57.261 59.018 0.091 0.000 1.536 131 C CB -0.034 27.784 27.740 0.130 0.000 1.978 131 C HN 0.305 nan 8.230 nan 0.000 0.454 132 P HA 0.302 nan 4.420 nan 0.000 0.276 132 P C 0.691 177.953 177.300 -0.063 0.000 1.261 132 P CA -0.182 62.910 63.100 -0.013 0.000 0.800 132 P CB 0.757 32.442 31.700 -0.024 0.000 1.066 133 S N -1.583 113.984 115.700 -0.222 0.000 2.489 133 S HA -0.071 4.399 4.470 0.000 0.000 0.228 133 S C 1.204 175.495 174.600 -0.513 0.000 0.995 133 S CA 0.631 58.474 58.200 -0.596 0.000 0.934 133 S CB -0.938 61.880 63.200 -0.638 0.000 0.771 133 S HN 0.440 nan 8.310 nan 0.000 0.522 134 S N 1.167 116.726 115.700 -0.234 0.000 2.768 134 S HA 0.230 4.700 4.470 0.000 0.000 0.246 134 S C -0.069 174.505 174.600 -0.042 0.000 1.006 134 S CA -0.639 57.480 58.200 -0.133 0.000 1.075 134 S CB -0.701 62.445 63.200 -0.089 0.000 0.786 134 S HN 0.312 nan 8.310 nan 0.000 0.468 135 T N 2.701 117.258 114.554 0.006 0.000 3.053 135 T HA 0.627 4.977 4.350 0.000 0.000 0.363 135 T C 0.287 175.103 174.700 0.195 0.000 1.239 135 T CA -0.472 61.693 62.100 0.108 0.000 1.071 135 T CB 0.768 69.723 68.868 0.145 0.000 1.089 135 T HN 0.551 nan 8.240 nan 0.000 0.527 136 A N 2.425 125.323 122.820 0.129 0.000 2.546 136 A HA 0.615 4.935 4.320 0.000 0.000 0.243 136 A C 0.967 178.621 177.584 0.117 0.000 1.063 136 A CA 0.352 52.469 52.037 0.134 0.000 0.757 136 A CB -0.400 18.649 19.000 0.081 0.000 0.991 136 A HN 1.286 nan 8.150 nan 0.000 0.503 137 G N 0.611 109.474 108.800 0.105 0.000 2.352 137 G HA2 0.575 4.535 3.960 0.000 0.000 0.303 137 G HA3 0.575 4.535 3.960 0.000 0.000 0.303 137 G C -0.784 174.098 174.900 -0.031 0.000 1.593 137 G CA -0.082 45.044 45.100 0.044 0.000 0.963 137 G HN 1.912 nan 8.290 nan 0.000 0.685 138 S N -0.092 115.577 115.700 -0.052 0.000 2.570 138 S HA 0.859 5.329 4.470 0.000 0.000 0.286 138 S C -0.628 173.874 174.600 -0.164 0.000 1.099 138 S CA -0.862 57.247 58.200 -0.151 0.000 0.913 138 S CB 2.379 65.529 63.200 -0.083 0.000 1.085 138 S HN 1.516 nan 8.310 nan 0.000 0.480 139 I N 1.563 121.904 120.570 -0.382 0.000 2.689 139 I HA 0.565 4.735 4.170 0.000 0.000 0.299 139 I C -1.293 174.537 176.117 -0.478 0.000 1.059 139 I CA -0.672 60.430 61.300 -0.330 0.000 1.055 139 I CB 1.655 39.315 38.000 -0.566 0.000 1.243 139 I HN 0.836 nan 8.210 nan 0.000 0.425 140 H N 7.307 126.258 119.070 -0.198 0.000 2.690 140 H HA 0.591 5.147 4.556 0.000 0.000 0.368 140 H C -1.166 174.051 175.328 -0.184 0.000 1.150 140 H CA -0.991 54.954 56.048 -0.172 0.000 1.174 140 H CB 2.376 32.155 29.762 0.030 0.000 1.684 140 H HN 0.423 nan 8.280 nan 0.000 0.538 141 M N 1.277 120.788 119.600 -0.148 0.000 2.501 141 M HA 0.562 5.042 4.480 0.000 0.000 0.293 141 M C -0.157 176.002 176.300 -0.236 0.000 1.192 141 M CA -0.671 54.496 55.300 -0.222 0.000 0.886 141 M CB 3.248 35.673 32.600 -0.291 0.000 1.710 141 M HN 0.843 nan 8.290 nan 0.000 0.457 142 G N 1.043 109.632 108.800 -0.352 0.000 2.550 142 G HA2 0.792 4.752 3.960 0.000 0.000 0.293 142 G HA3 0.792 4.752 3.960 0.000 0.000 0.293 142 G C -2.388 172.190 174.900 -0.537 0.000 1.402 142 G CA -0.499 44.400 45.100 -0.334 0.000 0.784 142 G HN 0.443 nan 8.290 nan 0.000 0.482 143 F N 0.033 119.994 119.950 0.018 0.000 2.551 143 F HA 0.645 5.172 4.527 0.000 0.000 0.316 143 F C 0.323 176.132 175.800 0.014 0.000 1.089 143 F CA -0.637 57.364 58.000 0.002 0.000 0.915 143 F CB 2.621 41.626 39.000 0.008 0.000 1.186 143 F HN 0.290 nan 8.300 nan 0.000 0.456 144 Q N 0.529 120.471 119.800 0.237 0.000 2.387 144 Q HA 0.602 4.942 4.340 0.000 0.000 0.273 144 Q C -0.449 175.625 176.000 0.122 0.000 1.089 144 Q CA -0.520 55.365 55.803 0.137 0.000 0.824 144 Q CB 2.374 31.168 28.738 0.094 0.000 1.367 144 Q HN 0.895 nan 8.270 nan 0.000 0.443 145 Y N -0.233 120.121 120.300 0.090 0.000 2.494 145 Y HA 0.114 4.664 4.550 0.000 0.000 0.271 145 Y C 0.286 176.234 175.900 0.080 0.000 1.113 145 Y CA 0.070 58.216 58.100 0.076 0.000 1.240 145 Y CB 0.560 39.057 38.460 0.061 0.000 1.268 145 Y HN 0.667 nan 8.280 nan 0.000 0.510 146 D N 1.668 122.112 120.400 0.073 0.000 2.494 146 D HA 0.208 4.848 4.640 0.000 0.000 0.217 146 D C 1.441 177.786 176.300 0.075 0.000 1.153 146 D CA -0.460 53.582 54.000 0.071 0.000 0.954 146 D CB -0.108 40.725 40.800 0.055 0.000 1.034 146 D HN 0.283 nan 8.370 nan 0.000 0.518 147 M N 1.971 121.628 119.600 0.095 0.000 2.324 147 M HA -0.245 4.235 4.480 0.000 0.000 0.255 147 M C 1.777 178.127 176.300 0.083 0.000 1.088 147 M CA 1.103 56.468 55.300 0.108 0.000 1.048 147 M CB -1.284 31.410 32.600 0.156 0.000 1.383 147 M HN 0.519 nan 8.290 nan 0.000 0.418 148 A N -0.500 122.359 122.820 0.064 0.000 2.014 148 A HA -0.076 4.244 4.320 0.000 0.000 0.218 148 A C 0.818 178.426 177.584 0.040 0.000 1.163 148 A CA 0.590 52.654 52.037 0.045 0.000 0.652 148 A CB -0.430 18.591 19.000 0.036 0.000 0.808 148 A HN 0.377 nan 8.150 nan 0.000 0.449 149 D N 1.347 121.772 120.400 0.043 0.000 2.443 149 D HA 0.165 4.805 4.640 0.000 0.000 0.234 149 D C 0.160 176.480 176.300 0.032 0.000 1.172 149 D CA 0.799 54.820 54.000 0.035 0.000 0.878 149 D CB 0.380 41.203 40.800 0.038 0.000 1.204 149 D HN 0.274 nan 8.370 nan 0.000 0.453 150 T N -0.193 114.375 114.554 0.023 0.000 2.779 150 T HA 0.245 4.595 4.350 0.000 0.000 0.296 150 T C 0.572 175.281 174.700 0.015 0.000 0.938 150 T CA -0.926 61.184 62.100 0.018 0.000 1.119 150 T CB 0.580 69.454 68.868 0.010 0.000 0.891 150 T HN 0.065 nan 8.240 nan 0.000 0.526 151 V N 5.827 125.751 119.914 0.018 0.000 2.584 151 V HA 0.043 4.163 4.120 0.000 0.000 0.303 151 V C -1.661 174.432 176.094 -0.002 0.000 1.035 151 V CA -1.302 61.005 62.300 0.012 0.000 1.172 151 V CB -0.859 30.971 31.823 0.012 0.000 0.896 151 V HN 0.771 nan 8.190 nan 0.000 0.486 152 P HA -0.082 nan 4.420 nan 0.000 0.263 152 P C 0.575 177.857 177.300 -0.029 0.000 1.162 152 P CA 0.527 63.612 63.100 -0.025 0.000 0.758 152 P CB 0.511 32.190 31.700 -0.035 0.000 0.773 153 V N 2.117 122.012 119.914 -0.033 0.000 2.949 153 V HA 0.040 4.160 4.120 0.000 0.000 0.245 153 V C 0.560 176.626 176.094 -0.046 0.000 1.086 153 V CA 1.650 63.931 62.300 -0.032 0.000 1.097 153 V CB 0.126 31.934 31.823 -0.025 0.000 0.762 153 V HN 0.698 nan 8.190 nan 0.000 0.470 154 S N -1.175 114.491 115.700 -0.058 0.000 2.532 154 S HA 0.422 4.892 4.470 0.000 0.000 0.301 154 S C 0.606 175.142 174.600 -0.107 0.000 1.083 154 S CA 0.262 58.416 58.200 -0.076 0.000 1.025 154 S CB 1.417 64.575 63.200 -0.070 0.000 1.056 154 S HN 0.241 nan 8.310 nan 0.000 0.494 155 V N 2.355 122.181 119.914 -0.146 0.000 2.490 155 V HA -0.211 3.909 4.120 0.000 0.000 0.250 155 V C 1.715 177.683 176.094 -0.211 0.000 1.061 155 V CA 2.452 64.619 62.300 -0.221 0.000 1.064 155 V CB -1.428 30.177 31.823 -0.362 0.000 0.670 155 V HN 0.899 nan 8.190 nan 0.000 0.461 156 N N 0.742 119.341 118.700 -0.168 0.000 2.007 156 N HA -0.245 4.495 4.740 0.000 0.000 0.197 156 N C 2.168 177.576 175.510 -0.170 0.000 1.050 156 N CA 2.820 55.772 53.050 -0.164 0.000 0.856 156 N CB -1.104 37.317 38.487 -0.111 0.000 1.050 156 N HN 0.661 nan 8.380 nan 0.000 0.423 157 Q N 1.001 120.729 119.800 -0.120 0.000 2.197 157 Q HA -0.160 4.180 4.340 0.000 0.000 0.211 157 Q C 2.166 178.101 176.000 -0.108 0.000 0.993 157 Q CA 1.941 57.687 55.803 -0.095 0.000 0.883 157 Q CB -1.282 27.416 28.738 -0.066 0.000 0.916 157 Q HN 0.578 nan 8.270 nan 0.000 0.418 158 L N 0.733 121.880 121.223 -0.126 0.000 2.056 158 L HA -0.132 4.208 4.340 0.000 0.000 0.207 158 L C 2.656 179.413 176.870 -0.189 0.000 1.078 158 L CA 1.846 56.629 54.840 -0.095 0.000 0.749 158 L CB -0.318 41.708 42.059 -0.055 0.000 0.901 158 L HN 0.630 nan 8.230 nan 0.000 0.433 159 S N -1.139 114.259 115.700 -0.503 0.000 2.571 159 S HA -0.167 4.303 4.470 0.000 0.000 0.245 159 S C 1.197 175.478 174.600 -0.531 0.000 0.976 159 S CA 1.429 58.911 58.200 -1.195 0.000 0.954 159 S CB -0.957 61.586 63.200 -1.095 0.000 0.756 159 S HN 0.645 nan 8.310 nan 0.000 0.535 160 N N 0.665 119.225 118.700 -0.233 0.000 2.368 160 N HA 0.256 4.996 4.740 0.000 0.000 0.178 160 N C 0.116 175.621 175.510 -0.008 0.000 1.021 160 N CA -0.098 52.894 53.050 -0.098 0.000 0.875 160 N CB -0.216 38.228 38.487 -0.073 0.000 1.020 160 N HN 0.301 nan 8.380 nan 0.000 0.433 161 L N 1.894 123.127 121.223 0.016 0.000 2.535 161 L HA -0.050 4.290 4.340 0.000 0.000 0.301 161 L C 1.323 178.264 176.870 0.119 0.000 1.275 161 L CA -0.030 54.853 54.840 0.073 0.000 0.843 161 L CB -0.157 41.947 42.059 0.075 0.000 1.094 161 L HN 0.345 nan 8.230 nan 0.000 0.532 162 R N 1.672 122.261 120.500 0.149 0.000 2.537 162 R HA 0.410 4.750 4.340 0.000 0.000 0.280 162 R C 1.102 177.534 176.300 0.221 0.000 1.058 162 R CA 0.220 56.426 56.100 0.177 0.000 1.057 162 R CB -0.683 29.727 30.300 0.183 0.000 0.973 162 R HN 1.106 nan 8.270 nan 0.000 0.438 163 G N 0.343 109.251 108.800 0.180 0.000 2.225 163 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 163 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 163 G C 0.022 174.946 174.900 0.039 0.000 1.060 163 G CA 0.488 45.670 45.100 0.137 0.000 0.833 163 G HN 1.585 nan 8.290 nan 0.000 0.498 164 Y N 0.449 120.741 120.300 -0.013 0.000 2.511 164 Y HA 0.429 4.979 4.550 0.000 0.000 0.332 164 Y C 0.573 176.446 175.900 -0.044 0.000 1.177 164 Y CA 0.068 58.144 58.100 -0.040 0.000 1.422 164 Y CB 0.942 39.395 38.460 -0.013 0.000 1.271 164 Y HN 0.966 nan 8.280 nan 0.000 0.550 165 V N 2.098 121.376 119.914 -1.060 0.000 3.048 165 V HA 0.801 4.921 4.120 0.000 0.000 0.303 165 V C -0.965 174.566 176.094 -0.939 0.000 1.214 165 V CA -0.511 61.302 62.300 -0.812 0.000 0.984 165 V CB 1.489 33.076 31.823 -0.394 0.000 1.054 165 V HN 0.864 nan 8.190 nan 0.000 0.430 166 S N 1.123 116.401 115.700 -0.704 0.000 2.570 166 S HA 0.874 5.344 4.470 0.000 0.000 0.286 166 S C -0.392 173.914 174.600 -0.490 0.000 1.143 166 S CA 0.312 58.094 58.200 -0.696 0.000 0.921 166 S CB 1.233 63.893 63.200 -0.901 0.000 1.108 166 S HN 2.285 nan 8.310 nan 0.000 0.456 167 G N 1.009 109.515 108.800 -0.489 0.000 2.708 167 G HA2 0.661 4.621 3.960 0.000 0.000 0.289 167 G HA3 0.661 4.621 3.960 0.000 0.000 0.289 167 G C -0.622 174.004 174.900 -0.456 0.000 1.416 167 G CA 0.069 44.923 45.100 -0.409 0.000 0.829 167 G HN 1.112 nan 8.290 nan 0.000 0.480 168 Q N -0.287 119.200 119.800 -0.522 0.000 2.289 168 Q HA 0.423 4.763 4.340 0.000 0.000 0.273 168 Q C 1.666 177.267 176.000 -0.665 0.000 1.029 168 Q CA 0.178 55.601 55.803 -0.634 0.000 0.896 168 Q CB 0.583 28.746 28.738 -0.958 0.000 1.182 168 Q HN 2.083 nan 8.270 nan 0.000 0.385 169 V N -0.693 118.994 119.914 -0.379 0.000 3.362 169 V HA -0.135 3.985 4.120 0.000 0.000 0.275 169 V C 1.125 177.292 176.094 0.123 0.000 1.208 169 V CA 1.834 64.039 62.300 -0.159 0.000 1.195 169 V CB -1.523 30.281 31.823 -0.031 0.000 0.843 169 V HN 1.100 nan 8.190 nan 0.000 0.556 170 W N 0.169 121.525 121.300 0.093 0.000 2.725 170 W HA 0.484 5.144 4.660 0.000 0.000 0.336 170 W C 0.694 177.252 176.519 0.065 0.000 1.012 170 W CA 0.233 57.630 57.345 0.086 0.000 1.566 170 W CB -0.848 28.635 29.460 0.039 0.000 1.068 170 W HN 0.410 nan 8.180 nan 0.000 0.546 171 S N 0.636 116.058 115.700 -0.464 0.000 2.666 171 S HA 0.676 5.146 4.470 0.000 0.000 0.279 171 S C 1.250 175.788 174.600 -0.104 0.000 1.149 171 S CA 0.555 58.534 58.200 -0.367 0.000 1.020 171 S CB 1.083 63.812 63.200 -0.786 0.000 1.127 171 S HN 0.814 nan 8.310 nan 0.000 0.537 172 G N -0.193 108.543 108.800 -0.107 0.000 2.176 172 G HA2 -0.316 3.644 3.960 0.000 0.000 0.253 172 G HA3 -0.316 3.644 3.960 0.000 0.000 0.253 172 G C 1.047 175.894 174.900 -0.088 0.000 0.979 172 G CA 0.744 45.794 45.100 -0.083 0.000 0.641 172 G HN 0.983 nan 8.290 nan 0.000 0.530 173 S N 0.101 115.775 115.700 -0.043 0.000 2.413 173 S HA -0.109 4.361 4.470 0.000 0.000 0.237 173 S C 2.763 177.304 174.600 -0.098 0.000 1.044 173 S CA 2.348 60.519 58.200 -0.048 0.000 1.024 173 S CB -0.338 62.867 63.200 0.007 0.000 0.829 173 S HN 1.678 nan 8.310 nan 0.000 0.475 174 A N 0.491 123.246 122.820 -0.109 0.000 2.015 174 A HA 0.144 4.464 4.320 0.000 0.000 0.219 174 A C 2.267 179.701 177.584 -0.250 0.000 1.163 174 A CA 1.556 53.508 52.037 -0.142 0.000 0.646 174 A CB -1.289 17.640 19.000 -0.119 0.000 0.806 174 A HN 0.592 nan 8.150 nan 0.000 0.448 175 G N -0.055 108.549 108.800 -0.327 0.000 2.501 175 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 175 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 175 G C 1.355 175.961 174.900 -0.490 0.000 1.114 175 G CA 1.057 45.811 45.100 -0.578 0.000 0.757 175 G HN 0.502 nan 8.290 nan 0.000 0.559 176 L N 1.733 122.782 121.223 -0.291 0.000 2.103 176 L HA -0.239 4.101 4.340 0.000 0.000 0.215 176 L C 2.820 179.600 176.870 -0.150 0.000 1.080 176 L CA 2.104 56.809 54.840 -0.226 0.000 0.764 176 L CB -0.758 41.197 42.059 -0.173 0.000 0.890 176 L HN 0.480 nan 8.230 nan 0.000 0.435 177 C N -2.281 116.958 119.300 -0.102 0.000 2.485 177 C HA -0.004 4.456 4.460 0.000 0.000 0.283 177 C C 2.136 177.294 174.990 0.279 0.000 1.478 177 C CA -0.464 58.583 59.018 0.050 0.000 1.741 177 C CB -2.263 25.521 27.740 0.074 0.000 1.675 177 C HN 0.478 nan 8.230 nan 0.000 0.573 178 F N 0.794 120.669 119.950 -0.125 0.000 2.656 178 F HA 0.369 4.896 4.527 0.000 0.000 0.291 178 F C 2.116 177.814 175.800 -0.171 0.000 1.122 178 F CA -0.329 57.595 58.000 -0.126 0.000 1.427 178 F CB -0.471 38.466 39.000 -0.105 0.000 1.125 178 F HN 0.216 nan 8.300 nan 0.000 0.583 179 I N 0.452 121.007 120.570 -0.024 0.000 2.429 179 I HA -0.164 4.006 4.170 0.000 0.000 0.247 179 I C 1.950 177.959 176.117 -0.179 0.000 1.099 179 I CA 0.988 62.181 61.300 -0.179 0.000 1.422 179 I CB -0.372 37.407 38.000 -0.369 0.000 1.112 179 I HN 0.062 nan 8.210 nan 0.000 0.430 180 N N 1.687 120.304 118.700 -0.138 0.000 2.398 180 N HA -0.011 4.729 4.740 0.000 0.000 0.188 180 N C 1.324 176.783 175.510 -0.085 0.000 1.122 180 N CA 0.919 53.899 53.050 -0.117 0.000 0.866 180 N CB 0.220 38.646 38.487 -0.102 0.000 0.970 180 N HN 0.368 nan 8.380 nan 0.000 0.462 181 G N 0.402 109.160 108.800 -0.069 0.000 2.273 181 G HA2 -0.305 3.655 3.960 0.000 0.000 0.280 181 G HA3 -0.305 3.655 3.960 0.000 0.000 0.280 181 G C 0.094 174.970 174.900 -0.040 0.000 1.047 181 G CA 0.972 46.036 45.100 -0.060 0.000 0.869 181 G HN 0.668 nan 8.290 nan 0.000 0.502 182 T N -1.248 113.292 114.554 -0.024 0.000 2.833 182 T HA 0.695 5.045 4.350 0.000 0.000 0.292 182 T C 1.182 175.880 174.700 -0.005 0.000 1.031 182 T CA 1.061 63.150 62.100 -0.018 0.000 0.937 182 T CB 0.404 69.260 68.868 -0.021 0.000 1.256 182 T HN 1.474 nan 8.240 nan 0.000 0.551 183 R N 0.139 120.637 120.500 -0.004 0.000 2.248 183 R HA 0.472 4.812 4.340 0.000 0.000 0.328 183 R C 0.338 176.650 176.300 0.020 0.000 1.067 183 R CA -0.427 55.675 56.100 0.003 0.000 0.924 183 R CB -1.630 28.668 30.300 -0.003 0.000 1.013 183 R HN 0.817 nan 8.270 nan 0.000 0.454 184 C N 3.037 122.361 119.300 0.041 0.000 2.566 184 C HA 0.591 5.051 4.460 0.000 0.000 0.393 184 C C 2.051 177.070 174.990 0.048 0.000 1.309 184 C CA 0.215 59.280 59.018 0.078 0.000 1.801 184 C CB -0.153 27.683 27.740 0.160 0.000 2.493 184 C HN 1.090 nan 8.230 nan 0.000 0.575 185 S N 2.398 118.116 115.700 0.030 0.000 2.327 185 S HA 0.165 4.635 4.470 0.000 0.000 0.157 185 S C 0.349 174.962 174.600 0.021 0.000 1.227 185 S CA 0.656 58.866 58.200 0.016 0.000 1.907 185 S CB -0.248 62.953 63.200 0.002 0.000 0.563 185 S HN 0.821 nan 8.310 nan 0.000 0.377 186 D N 0.520 120.924 120.400 0.008 0.000 2.274 186 D HA 0.435 5.075 4.640 0.000 0.000 0.239 186 D C 0.438 176.735 176.300 -0.005 0.000 1.104 186 D CA 0.114 54.117 54.000 0.006 0.000 0.840 186 D CB 1.177 41.975 40.800 -0.003 0.000 1.100 186 D HN 0.285 nan 8.370 nan 0.000 0.477 187 T N -0.148 114.414 114.554 0.014 0.000 3.176 187 T HA 0.081 4.431 4.350 0.000 0.000 0.263 187 T C 1.434 176.117 174.700 -0.028 0.000 1.021 187 T CA 0.173 62.264 62.100 -0.015 0.000 0.905 187 T CB -0.274 68.657 68.868 0.104 0.000 1.057 187 T HN 0.250 nan 8.240 nan 0.000 0.558 188 S N 1.571 117.257 115.700 -0.022 0.000 2.423 188 S HA -0.140 4.330 4.470 0.000 0.000 0.231 188 S C 2.077 176.643 174.600 -0.057 0.000 1.014 188 S CA 1.315 59.499 58.200 -0.027 0.000 0.965 188 S CB -1.145 62.044 63.200 -0.018 0.000 0.785 188 S HN 0.692 nan 8.310 nan 0.000 0.495 189 T N -0.086 114.425 114.554 -0.073 0.000 3.129 189 T HA 0.494 4.844 4.350 0.000 0.000 0.251 189 T C 0.516 175.137 174.700 -0.131 0.000 1.117 189 T CA 0.134 62.177 62.100 -0.095 0.000 1.034 189 T CB -0.408 68.414 68.868 -0.077 0.000 0.968 189 T HN 0.512 nan 8.240 nan 0.000 0.526 190 A N 1.571 124.299 122.820 -0.152 0.000 2.362 190 A HA 0.589 4.909 4.320 0.000 0.000 0.276 190 A C 0.248 177.736 177.584 -0.160 0.000 1.153 190 A CA -0.641 51.272 52.037 -0.208 0.000 0.813 190 A CB -0.263 18.510 19.000 -0.378 0.000 1.081 190 A HN 0.642 nan 8.150 nan 0.000 0.507 191 I N 3.110 123.603 120.570 -0.129 0.000 2.311 191 I HA 0.246 4.416 4.170 0.000 0.000 0.297 191 I C 0.573 176.664 176.117 -0.044 0.000 1.131 191 I CA 0.539 61.778 61.300 -0.103 0.000 1.289 191 I CB 0.053 38.006 38.000 -0.078 0.000 1.446 191 I HN 0.576 nan 8.210 nan 0.000 0.524 192 S N 4.013 119.692 115.700 -0.035 0.000 2.542 192 S HA 0.510 4.980 4.470 0.000 0.000 0.276 192 S C -0.816 173.835 174.600 0.085 0.000 1.148 192 S CA -0.429 57.809 58.200 0.063 0.000 0.886 192 S CB 2.053 65.322 63.200 0.116 0.000 1.109 192 S HN 0.508 nan 8.310 nan 0.000 0.458 193 T N 1.828 116.456 114.554 0.124 0.000 2.901 193 T HA 0.830 5.180 4.350 0.000 0.000 0.293 193 T C -0.456 174.399 174.700 0.258 0.000 1.084 193 T CA 0.019 62.205 62.100 0.143 0.000 1.008 193 T CB 1.649 70.544 68.868 0.045 0.000 1.170 193 T HN 1.010 nan 8.240 nan 0.000 0.509 194 T N 0.758 115.471 114.554 0.265 0.000 2.940 194 T HA 0.761 5.111 4.350 0.000 0.000 0.288 194 T C -1.000 173.817 174.700 0.194 0.000 1.045 194 T CA -0.866 61.355 62.100 0.201 0.000 1.018 194 T CB 1.353 70.263 68.868 0.070 0.000 1.151 194 T HN 0.415 nan 8.240 nan 0.000 0.529 195 L N 1.823 123.016 121.223 -0.051 0.000 2.282 195 L HA 0.439 4.779 4.340 0.000 0.000 0.288 195 L C -0.739 176.021 176.870 -0.183 0.000 1.033 195 L CA -0.402 54.246 54.840 -0.320 0.000 0.807 195 L CB 1.023 42.816 42.059 -0.443 0.000 1.209 195 L HN 0.644 nan 8.230 nan 0.000 0.423 196 D N 5.203 125.498 120.400 -0.175 0.000 2.600 196 D HA -0.035 4.605 4.640 0.000 0.000 0.226 196 D C 1.602 177.854 176.300 -0.080 0.000 1.119 196 D CA 0.155 54.104 54.000 -0.086 0.000 1.051 196 D CB 0.527 41.298 40.800 -0.049 0.000 1.106 196 D HN 0.459 nan 8.370 nan 0.000 0.491 197 V N 1.872 121.744 119.914 -0.069 0.000 2.453 197 V HA -0.336 3.784 4.120 0.000 0.000 0.252 197 V C 1.934 178.012 176.094 -0.027 0.000 1.068 197 V CA 2.666 64.945 62.300 -0.035 0.000 1.070 197 V CB -0.442 31.370 31.823 -0.018 0.000 0.664 197 V HN 0.442 nan 8.190 nan 0.000 0.461 198 S N 0.473 116.155 115.700 -0.029 0.000 2.442 198 S HA -0.036 4.434 4.470 0.000 0.000 0.236 198 S C 1.792 176.382 174.600 -0.017 0.000 1.007 198 S CA 1.467 59.652 58.200 -0.025 0.000 0.965 198 S CB -0.720 62.468 63.200 -0.020 0.000 0.773 198 S HN 1.015 nan 8.310 nan 0.000 0.504 199 K N 0.408 120.800 120.400 -0.013 0.000 2.681 199 K HA 0.636 4.956 4.320 0.000 0.000 0.211 199 K C -0.184 176.422 176.600 0.011 0.000 1.075 199 K CA -0.323 55.963 56.287 -0.002 0.000 1.141 199 K CB -0.475 32.024 32.500 -0.001 0.000 0.896 199 K HN 0.267 nan 8.250 nan 0.000 0.470 200 L N -0.195 121.042 121.223 0.023 0.000 2.343 200 L HA 0.585 4.925 4.340 0.000 0.000 0.275 200 L C 2.015 178.931 176.870 0.076 0.000 1.056 200 L CA 0.071 54.957 54.840 0.076 0.000 0.804 200 L CB 1.568 43.710 42.059 0.138 0.000 1.203 200 L HN 0.360 nan 8.230 nan 0.000 0.440 201 G N 2.251 111.124 108.800 0.122 0.000 2.838 201 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 201 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 201 G C 0.507 175.383 174.900 -0.040 0.000 1.327 201 G CA 0.583 45.721 45.100 0.063 0.000 0.802 201 G HN 0.558 nan 8.290 nan 0.000 0.658 202 K N -0.231 120.052 120.400 -0.194 0.000 2.087 202 K HA 0.392 4.712 4.320 0.000 0.000 0.255 202 K C 1.010 177.401 176.600 -0.349 0.000 0.988 202 K CA -0.508 55.556 56.287 -0.373 0.000 0.915 202 K CB 1.841 33.931 32.500 -0.684 0.000 1.043 202 K HN 0.168 nan 8.250 nan 0.000 0.457 203 K N 0.912 121.134 120.400 -0.295 0.000 2.067 203 K HA 0.010 4.330 4.320 0.000 0.000 0.203 203 K C -0.533 175.672 176.600 -0.658 0.000 1.048 203 K CA 1.015 57.053 56.287 -0.416 0.000 0.954 203 K CB 0.144 32.405 32.500 -0.398 0.000 0.737 203 K HN 0.457 nan 8.250 nan 0.000 0.444 204 W N 0.366 121.486 121.300 -0.300 0.000 2.478 204 W HA 0.395 5.055 4.660 -0.000 0.000 0.318 204 W C -0.828 175.398 176.519 -0.489 0.000 1.062 204 W CA -0.725 56.419 57.345 -0.335 0.000 1.210 204 W CB 0.660 29.996 29.460 -0.207 0.000 1.325 204 W HN -0.129 nan 8.180 nan 0.000 0.496 205 Y N 3.273 123.368 120.300 -0.341 0.000 2.567 205 Y HA 0.515 5.065 4.550 0.000 0.000 0.333 205 Y C -1.812 174.064 175.900 -0.040 0.000 1.106 205 Y CA -2.662 55.276 58.100 -0.270 0.000 1.157 205 Y CB 1.623 39.825 38.460 -0.431 0.000 1.277 205 Y HN 0.097 nan 8.280 nan 0.000 0.490 206 P HA 0.044 nan 4.420 nan 0.000 0.288 206 P C -1.363 176.258 177.300 0.534 0.000 1.267 206 P CA -0.307 63.012 63.100 0.364 0.000 0.815 206 P CB 1.018 32.867 31.700 0.247 0.000 0.989 207 Y N 2.852 123.339 120.300 0.312 0.000 2.537 207 Y HA 0.347 4.897 4.550 -0.000 0.000 0.339 207 Y C 0.090 176.061 175.900 0.119 0.000 1.066 207 Y CA -0.571 57.624 58.100 0.158 0.000 1.357 207 Y CB -0.755 37.748 38.460 0.073 0.000 1.175 207 Y HN 0.408 nan 8.280 nan 0.000 0.525 208 K N 3.290 124.035 120.400 0.575 0.000 2.270 208 K HA 0.660 4.980 4.320 0.000 0.000 0.255 208 K C -0.099 176.616 176.600 0.193 0.000 0.936 208 K CA -0.364 56.105 56.287 0.303 0.000 0.809 208 K CB 0.450 33.101 32.500 0.252 0.000 1.131 208 K HN 0.763 nan 8.250 nan 0.000 0.427 209 T N -1.164 113.349 114.554 -0.069 0.000 2.889 209 T HA 0.276 4.626 4.350 0.000 0.000 0.291 209 T C 1.511 175.877 174.700 -0.556 0.000 0.995 209 T CA 0.241 62.016 62.100 -0.542 0.000 1.092 209 T CB 1.123 69.776 68.868 -0.358 0.000 0.954 209 T HN 1.102 nan 8.240 nan 0.000 0.506 210 S N 3.411 118.488 115.700 -1.038 0.000 2.372 210 S HA -0.250 4.220 4.470 0.000 0.000 0.227 210 S C 2.335 176.870 174.600 -0.107 0.000 1.044 210 S CA 1.169 59.155 58.200 -0.357 0.000 1.050 210 S CB -1.429 61.675 63.200 -0.160 0.000 0.901 210 S HN 1.177 nan 8.310 nan 0.000 0.447 211 A N 2.617 125.343 122.820 -0.156 0.000 1.849 211 A HA -0.261 4.059 4.320 0.000 0.000 0.216 211 A C 2.011 179.592 177.584 -0.006 0.000 1.225 211 A CA 2.344 54.355 52.037 -0.043 0.000 0.653 211 A CB -1.725 17.249 19.000 -0.044 0.000 0.844 211 A HN 0.608 nan 8.150 nan 0.000 0.453 212 D N -2.382 118.004 120.400 -0.023 0.000 2.172 212 D HA -0.240 4.400 4.640 0.000 0.000 0.196 212 D C 1.680 178.005 176.300 0.042 0.000 0.999 212 D CA 1.926 55.928 54.000 0.004 0.000 0.856 212 D CB -0.265 40.534 40.800 -0.001 0.000 0.934 212 D HN 0.581 nan 8.370 nan 0.000 0.453 213 Y N 0.561 120.830 120.300 -0.052 0.000 2.089 213 Y HA -0.176 4.374 4.550 0.000 0.000 0.282 213 Y C 2.257 178.153 175.900 -0.008 0.000 1.139 213 Y CA 2.187 60.276 58.100 -0.018 0.000 1.123 213 Y CB -0.796 37.652 38.460 -0.019 0.000 0.980 213 Y HN 0.026 nan 8.280 nan 0.000 0.493 214 A N -0.412 122.492 122.820 0.140 0.000 1.892 214 A HA -0.275 4.045 4.320 0.000 0.000 0.218 214 A C 2.249 179.796 177.584 -0.060 0.000 1.188 214 A CA 2.628 54.689 52.037 0.041 0.000 0.631 214 A CB -1.568 17.486 19.000 0.090 0.000 0.822 214 A HN 0.553 nan 8.150 nan 0.000 0.447 215 T N -0.090 114.443 114.554 -0.035 0.000 2.737 215 T HA -0.085 4.265 4.350 0.000 0.000 0.269 215 T C 2.102 176.756 174.700 -0.076 0.000 1.040 215 T CA 1.779 63.854 62.100 -0.042 0.000 1.142 215 T CB -0.391 68.463 68.868 -0.024 0.000 0.861 215 T HN 0.642 nan 8.240 nan 0.000 0.456 216 A N 0.569 123.315 122.820 -0.123 0.000 1.898 216 A HA 0.043 4.363 4.320 0.000 0.000 0.214 216 A C 2.417 179.886 177.584 -0.191 0.000 1.183 216 A CA 0.951 52.900 52.037 -0.146 0.000 0.622 216 A CB -0.585 18.320 19.000 -0.159 0.000 0.824 216 A HN 0.377 nan 8.150 nan 0.000 0.444 217 V N 0.203 119.933 119.914 -0.308 0.000 3.141 217 V HA -0.078 4.042 4.120 0.000 0.000 0.265 217 V C 2.545 178.562 176.094 -0.127 0.000 1.126 217 V CA 1.298 63.440 62.300 -0.263 0.000 1.141 217 V CB -1.137 30.468 31.823 -0.365 0.000 0.743 217 V HN 0.591 nan 8.190 nan 0.000 0.492 218 G N 0.427 109.166 108.800 -0.101 0.000 2.408 218 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 218 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 218 G C 1.528 176.402 174.900 -0.044 0.000 1.150 218 G CA 1.282 46.350 45.100 -0.053 0.000 0.776 218 G HN 0.429 nan 8.290 nan 0.000 0.542 219 V N 0.242 120.126 119.914 -0.051 0.000 2.255 219 V HA 0.121 4.241 4.120 0.000 0.000 0.243 219 V C 0.655 176.728 176.094 -0.035 0.000 1.038 219 V CA 1.687 63.965 62.300 -0.037 0.000 1.008 219 V CB -0.333 31.468 31.823 -0.036 0.000 0.645 219 V HN 0.402 nan 8.190 nan 0.000 0.449 220 D N -2.001 118.370 120.400 -0.048 0.000 2.871 220 D HA 0.290 4.930 4.640 0.000 0.000 0.209 220 D C 0.530 176.797 176.300 -0.056 0.000 1.292 220 D CA 0.267 54.244 54.000 -0.039 0.000 0.869 220 D CB 2.017 42.803 40.800 -0.024 0.000 1.663 220 D HN 0.027 nan 8.370 nan 0.000 0.557 221 V N 2.344 122.231 119.914 -0.044 0.000 2.324 221 V HA -0.211 3.909 4.120 0.000 0.000 0.250 221 V C 1.585 177.665 176.094 -0.024 0.000 1.060 221 V CA 1.660 63.934 62.300 -0.044 0.000 1.042 221 V CB -0.639 31.182 31.823 -0.005 0.000 0.650 221 V HN 0.633 nan 8.190 nan 0.000 0.450 222 N N 0.836 119.533 118.700 -0.005 0.000 2.348 222 N HA -0.050 4.690 4.740 0.000 0.000 0.185 222 N C 1.626 177.144 175.510 0.013 0.000 1.019 222 N CA 1.995 55.053 53.050 0.014 0.000 0.880 222 N CB -0.417 38.079 38.487 0.014 0.000 0.965 222 N HN 0.616 nan 8.380 nan 0.000 0.437 223 I N 0.406 120.968 120.570 -0.014 0.000 3.241 223 I HA -0.111 4.059 4.170 0.000 0.000 0.280 223 I C 1.868 177.984 176.117 -0.002 0.000 1.320 223 I CA 0.133 61.426 61.300 -0.013 0.000 1.413 223 I CB -0.129 37.847 38.000 -0.039 0.000 1.060 223 I HN 0.036 nan 8.210 nan 0.000 0.500 224 A N 0.353 123.176 122.820 0.005 0.000 2.063 224 A HA -0.011 4.309 4.320 0.000 0.000 0.211 224 A C 2.228 179.922 177.584 0.183 0.000 1.177 224 A CA 0.678 52.763 52.037 0.081 0.000 0.759 224 A CB -0.527 18.495 19.000 0.037 0.000 0.857 224 A HN 0.305 nan 8.150 nan 0.000 0.468 225 T N 1.559 116.196 114.554 0.139 0.000 2.802 225 T HA -0.099 4.251 4.350 0.000 0.000 0.269 225 T C -0.594 174.235 174.700 0.215 0.000 1.062 225 T CA 1.738 63.933 62.100 0.158 0.000 1.133 225 T CB -0.863 68.070 68.868 0.110 0.000 0.852 225 T HN 0.565 nan 8.240 nan 0.000 0.485 226 P HA 0.324 nan 4.420 nan 0.000 0.268 226 P C 0.554 178.044 177.300 0.316 0.000 1.329 226 P CA 0.226 63.449 63.100 0.206 0.000 0.899 226 P CB 0.206 31.967 31.700 0.101 0.000 1.378 227 L N -0.568 120.870 121.223 0.358 0.000 2.537 227 L HA 0.157 4.497 4.340 0.000 0.000 0.224 227 L C 0.943 178.023 176.870 0.351 0.000 1.065 227 L CA 0.534 55.608 54.840 0.391 0.000 0.860 227 L CB -0.071 42.198 42.059 0.350 0.000 1.086 227 L HN -0.184 nan 8.230 nan 0.000 0.482 228 V N -4.007 116.032 119.914 0.209 0.000 2.638 228 V HA 0.494 4.614 4.120 0.000 0.000 0.306 228 V C -1.943 173.993 176.094 -0.263 0.000 1.052 228 V CA -1.341 60.894 62.300 -0.109 0.000 0.885 228 V CB 1.713 33.538 31.823 0.002 0.000 0.999 228 V HN -0.174 nan 8.190 nan 0.000 0.424 229 P HA 0.087 nan 4.420 nan 0.000 0.214 229 P C 0.470 177.733 177.300 -0.061 0.000 1.162 229 P CA 2.146 65.037 63.100 -0.348 0.000 0.879 229 P CB 0.588 32.085 31.700 -0.339 0.000 0.786 230 A N -1.484 121.307 122.820 -0.049 0.000 2.557 230 A HA 0.686 5.006 4.320 0.000 0.000 0.292 230 A C -1.168 176.451 177.584 0.059 0.000 1.139 230 A CA -0.770 51.270 52.037 0.004 0.000 0.665 230 A CB 1.233 20.184 19.000 -0.083 0.000 1.285 230 A HN 0.079 nan 8.150 nan 0.000 0.433 231 R N 0.281 120.858 120.500 0.128 0.000 2.628 231 R HA 0.665 5.005 4.340 0.000 0.000 0.288 231 R C -1.879 174.539 176.300 0.198 0.000 0.980 231 R CA -0.592 55.582 56.100 0.123 0.000 0.891 231 R CB 1.453 31.803 30.300 0.083 0.000 1.188 231 R HN 0.771 nan 8.270 nan 0.000 0.450 232 L N 5.571 126.837 121.223 0.072 0.000 2.260 232 L HA 0.386 4.726 4.340 0.000 0.000 0.289 232 L C -0.971 175.798 176.870 -0.168 0.000 1.057 232 L CA -0.812 53.949 54.840 -0.131 0.000 0.811 232 L CB 1.419 43.213 42.059 -0.441 0.000 1.184 232 L HN 0.475 nan 8.230 nan 0.000 0.429 233 V N 6.903 126.714 119.914 -0.171 0.000 2.406 233 V HA 0.366 4.486 4.120 0.000 0.000 0.272 233 V C 0.282 176.294 176.094 -0.136 0.000 1.043 233 V CA -0.220 62.014 62.300 -0.110 0.000 0.915 233 V CB 1.372 33.159 31.823 -0.060 0.000 0.988 233 V HN 0.556 nan 8.190 nan 0.000 0.466 234 I N 4.084 124.593 120.570 -0.102 0.000 2.465 234 I HA 0.764 4.934 4.170 0.000 0.000 0.291 234 I C 0.069 176.160 176.117 -0.044 0.000 1.014 234 I CA -0.596 60.652 61.300 -0.086 0.000 1.093 234 I CB 1.993 39.934 38.000 -0.098 0.000 1.267 234 I HN 0.649 nan 8.210 nan 0.000 0.431 235 A N 7.161 129.974 122.820 -0.011 0.000 2.355 235 A HA 0.768 5.088 4.320 0.000 0.000 0.317 235 A C -1.145 176.457 177.584 0.030 0.000 1.094 235 A CA -0.459 51.569 52.037 -0.014 0.000 0.764 235 A CB 1.647 20.599 19.000 -0.080 0.000 1.230 235 A HN 0.609 nan 8.150 nan 0.000 0.448 236 L N 5.105 126.330 121.223 0.004 0.000 2.454 236 L HA 0.445 4.785 4.340 0.000 0.000 0.258 236 L C -0.531 176.345 176.870 0.010 0.000 1.025 236 L CA -0.173 54.674 54.840 0.011 0.000 0.901 236 L CB 0.437 42.491 42.059 -0.008 0.000 1.210 236 L HN 0.905 nan 8.230 nan 0.000 0.457 237 L N 0.281 121.521 121.223 0.028 0.000 2.585 237 L HA 0.820 5.160 4.340 0.000 0.000 0.260 237 L C 0.395 177.282 176.870 0.029 0.000 1.085 237 L CA 0.029 54.876 54.840 0.010 0.000 0.913 237 L CB 0.529 42.576 42.059 -0.020 0.000 1.638 237 L HN 0.595 nan 8.230 nan 0.000 0.531 238 D N -1.060 119.355 120.400 0.025 0.000 4.812 238 D HA 0.287 4.927 4.640 0.000 0.000 0.234 238 D C -0.009 176.310 176.300 0.033 0.000 1.107 238 D CA 0.927 54.945 54.000 0.031 0.000 1.299 238 D CB -1.745 39.081 40.800 0.043 0.000 0.750 238 D HN 1.309 nan 8.370 nan 0.000 0.391 239 G N -0.976 107.843 108.800 0.031 0.000 2.911 239 G HA2 0.899 4.859 3.960 0.000 0.000 0.299 239 G HA3 0.899 4.859 3.960 0.000 0.000 0.299 239 G C 0.910 175.830 174.900 0.034 0.000 1.283 239 G CA 0.622 45.743 45.100 0.036 0.000 0.805 239 G HN 1.677 nan 8.290 nan 0.000 0.548 240 S N -1.896 113.823 115.700 0.033 0.000 2.649 240 S HA 0.471 4.941 4.470 0.000 0.000 0.246 240 S C 0.579 175.191 174.600 0.021 0.000 1.057 240 S CA 0.596 58.812 58.200 0.027 0.000 1.051 240 S CB 0.562 63.779 63.200 0.029 0.000 1.018 240 S HN 0.829 nan 8.310 nan 0.000 0.569 241 S N 0.052 115.765 115.700 0.021 0.000 2.599 241 S HA 0.747 5.217 4.470 0.000 0.000 0.294 241 S C 0.967 175.577 174.600 0.016 0.000 1.094 241 S CA 0.167 58.377 58.200 0.017 0.000 0.931 241 S CB 1.494 64.705 63.200 0.018 0.000 1.093 241 S HN 0.374 nan 8.310 nan 0.000 0.488 242 S N 1.148 116.856 115.700 0.013 0.000 2.461 242 S HA 0.212 4.682 4.470 0.000 0.000 0.228 242 S C 0.947 175.554 174.600 0.012 0.000 1.005 242 S CA 1.026 59.233 58.200 0.011 0.000 0.942 242 S CB -0.345 62.861 63.200 0.009 0.000 0.776 242 S HN 0.681 nan 8.310 nan 0.000 0.514 243 T N 1.235 115.797 114.554 0.013 0.000 2.923 243 T HA 0.675 5.025 4.350 0.000 0.000 0.281 243 T C 0.288 174.999 174.700 0.018 0.000 0.995 243 T CA -0.141 61.968 62.100 0.014 0.000 0.985 243 T CB 1.437 70.313 68.868 0.013 0.000 1.114 243 T HN 0.426 nan 8.240 nan 0.000 0.548 244 A N 0.338 123.169 122.820 0.018 0.000 2.407 244 A HA 0.641 4.961 4.320 0.000 0.000 0.248 244 A C -0.166 177.433 177.584 0.026 0.000 1.082 244 A CA -0.408 51.643 52.037 0.023 0.000 0.785 244 A CB -0.533 18.480 19.000 0.022 0.000 1.020 244 A HN 1.131 nan 8.150 nan 0.000 0.489 245 V N 0.952 120.886 119.914 0.033 0.000 2.524 245 V HA 0.683 4.803 4.120 0.000 0.000 0.297 245 V C 0.479 176.601 176.094 0.047 0.000 1.035 245 V CA -0.436 61.886 62.300 0.038 0.000 0.867 245 V CB 0.964 32.812 31.823 0.042 0.000 1.004 245 V HN 1.804 nan 8.190 nan 0.000 0.426 246 A N 3.792 126.637 122.820 0.043 0.000 2.561 246 A HA 0.582 4.902 4.320 0.000 0.000 0.251 246 A C 1.172 178.797 177.584 0.070 0.000 1.062 246 A CA 1.030 53.095 52.037 0.048 0.000 0.761 246 A CB 0.263 19.283 19.000 0.034 0.000 0.986 246 A HN 2.391 nan 8.150 nan 0.000 0.510 247 A N 2.749 125.627 122.820 0.096 0.000 2.011 247 A HA 0.694 5.014 4.320 0.000 0.000 0.204 247 A C 1.109 178.789 177.584 0.160 0.000 1.520 247 A CA 1.133 53.262 52.037 0.153 0.000 0.819 247 A CB -0.045 19.072 19.000 0.194 0.000 1.087 247 A HN 2.101 nan 8.150 nan 0.000 0.526 248 G N -1.181 107.704 108.800 0.142 0.000 2.548 248 G HA2 0.552 4.512 3.960 0.000 0.000 0.301 248 G HA3 0.552 4.512 3.960 0.000 0.000 0.301 248 G C -1.777 173.049 174.900 -0.123 0.000 1.349 248 G CA -0.833 44.201 45.100 -0.110 0.000 0.792 248 G HN 0.350 nan 8.290 nan 0.000 0.481 249 R N -1.170 119.149 120.500 -0.301 0.000 2.807 249 R HA 0.718 5.058 4.340 0.000 0.000 0.276 249 R C -0.676 175.498 176.300 -0.211 0.000 0.979 249 R CA -0.671 55.276 56.100 -0.256 0.000 0.928 249 R CB 2.289 32.314 30.300 -0.458 0.000 1.191 249 R HN 0.389 nan 8.270 nan 0.000 0.471 250 I N 3.131 123.627 120.570 -0.123 0.000 2.359 250 I HA 0.314 4.484 4.170 0.000 0.000 0.284 250 I C -0.797 175.330 176.117 0.017 0.000 1.018 250 I CA -0.675 60.670 61.300 0.075 0.000 1.173 250 I CB 0.494 38.591 38.000 0.162 0.000 1.326 250 I HN 0.413 nan 8.210 nan 0.000 0.462 251 Y N 4.523 124.846 120.300 0.038 0.000 2.354 251 Y HA 0.379 4.929 4.550 -0.000 0.000 0.322 251 Y C 0.437 176.349 175.900 0.021 0.000 1.253 251 Y CA -0.707 57.402 58.100 0.015 0.000 1.272 251 Y CB 1.210 39.640 38.460 -0.051 0.000 1.255 251 Y HN 0.472 nan 8.280 nan 0.000 0.500 252 C N 1.784 121.159 119.300 0.126 0.000 2.379 252 C HA 0.676 5.136 4.460 0.000 0.000 0.323 252 C C -0.504 174.438 174.990 -0.080 0.000 1.262 252 C CA -0.355 58.620 59.018 -0.072 0.000 1.581 252 C CB -0.485 27.134 27.740 -0.201 0.000 2.221 252 C HN 0.865 nan 8.230 nan 0.000 0.497 253 T N 6.170 120.632 114.554 -0.154 0.000 2.963 253 T HA 0.425 4.775 4.350 0.000 0.000 0.343 253 T C -0.850 173.712 174.700 -0.229 0.000 1.146 253 T CA -0.133 61.816 62.100 -0.250 0.000 1.016 253 T CB -0.212 68.555 68.868 -0.169 0.000 1.046 253 T HN 0.691 nan 8.240 nan 0.000 0.496 254 Y N -0.357 119.874 120.300 -0.114 0.000 2.487 254 Y HA 0.846 5.396 4.550 0.000 0.000 0.337 254 Y C -0.221 175.713 175.900 0.057 0.000 1.076 254 Y CA -1.378 56.675 58.100 -0.078 0.000 1.115 254 Y CB 1.022 39.426 38.460 -0.093 0.000 1.235 254 Y HN 0.217 nan 8.280 nan 0.000 0.468 255 T N 4.968 119.690 114.554 0.281 0.000 2.809 255 T HA 0.572 4.922 4.350 0.000 0.000 0.284 255 T C -1.163 173.752 174.700 0.358 0.000 0.992 255 T CA -0.508 61.730 62.100 0.231 0.000 0.957 255 T CB 0.701 69.629 68.868 0.100 0.000 0.942 255 T HN 0.794 nan 8.240 nan 0.000 0.439 256 I N 2.279 123.047 120.570 0.329 0.000 2.865 256 I HA 0.451 4.621 4.170 0.000 0.000 0.302 256 I C -1.311 174.859 176.117 0.088 0.000 1.140 256 I CA -0.985 60.461 61.300 0.243 0.000 1.021 256 I CB 2.406 40.536 38.000 0.217 0.000 1.233 256 I HN 0.521 nan 8.210 nan 0.000 0.427 257 Q N 7.133 126.968 119.800 0.059 0.000 2.368 257 Q HA 0.511 4.851 4.340 0.000 0.000 0.263 257 Q C -1.236 174.828 176.000 0.107 0.000 1.009 257 Q CA -0.414 55.447 55.803 0.096 0.000 0.818 257 Q CB 2.074 30.937 28.738 0.208 0.000 1.239 257 Q HN 0.536 nan 8.270 nan 0.000 0.464 258 M N 4.557 124.060 119.600 -0.163 0.000 2.238 258 M HA 0.578 5.058 4.480 0.000 0.000 0.350 258 M C -0.281 175.883 176.300 -0.227 0.000 1.138 258 M CA -0.501 54.572 55.300 -0.379 0.000 1.040 258 M CB 0.912 32.748 32.600 -1.274 0.000 1.639 258 M HN 0.582 nan 8.290 nan 0.000 0.451 259 I N -1.145 119.512 120.570 0.146 0.000 3.343 259 I HA 0.470 4.640 4.170 0.000 0.000 0.315 259 I C -0.616 175.707 176.117 0.344 0.000 1.153 259 I CA -1.052 60.401 61.300 0.255 0.000 0.952 259 I CB 1.872 39.813 38.000 -0.098 0.000 1.287 259 I HN 0.868 nan 8.210 nan 0.000 0.472 260 E N -1.673 118.624 120.200 0.161 0.000 2.197 260 E HA -0.162 4.188 4.350 0.000 0.000 0.184 260 E C -2.280 174.357 176.600 0.061 0.000 1.439 260 E CA -0.282 56.159 56.400 0.069 0.000 0.688 260 E CB -2.036 27.669 29.700 0.009 0.000 1.090 260 E HN 0.489 nan 8.360 nan 0.000 0.341 261 P HA -0.071 nan 4.420 nan 0.000 0.269 261 P C 0.018 177.202 177.300 -0.193 0.000 1.200 261 P CA 0.796 63.705 63.100 -0.318 0.000 0.779 261 P CB 0.738 32.190 31.700 -0.414 0.000 0.841 262 T N -0.146 114.267 114.554 -0.235 0.000 2.830 262 T HA 0.573 4.923 4.350 0.000 0.000 0.322 262 T C -1.440 173.162 174.700 -0.163 0.000 1.501 262 T CA -0.542 61.468 62.100 -0.149 0.000 1.036 262 T CB 0.418 69.234 68.868 -0.087 0.000 1.379 262 T HN 0.351 nan 8.240 nan 0.000 0.493 263 A N 2.390 125.136 122.820 -0.123 0.000 2.540 263 A HA 0.453 4.773 4.320 0.000 0.000 0.239 263 A C 1.723 179.242 177.584 -0.109 0.000 1.061 263 A CA 0.664 52.634 52.037 -0.111 0.000 0.758 263 A CB -0.271 18.680 19.000 -0.083 0.000 0.991 263 A HN 1.483 nan 8.150 nan 0.000 0.502 264 S N 3.133 118.769 115.700 -0.106 0.000 2.369 264 S HA -0.258 4.212 4.470 0.000 0.000 0.225 264 S C 1.859 176.406 174.600 -0.089 0.000 1.043 264 S CA 1.588 59.732 58.200 -0.094 0.000 1.074 264 S CB -0.837 62.319 63.200 -0.073 0.000 0.962 264 S HN 1.587 nan 8.310 nan 0.000 0.433 265 A N 0.595 123.374 122.820 -0.068 0.000 2.239 265 A HA 0.362 4.682 4.320 0.000 0.000 0.209 265 A C 1.887 179.433 177.584 -0.062 0.000 1.171 265 A CA 0.471 52.474 52.037 -0.056 0.000 0.768 265 A CB -0.653 18.324 19.000 -0.039 0.000 0.790 265 A HN 0.555 nan 8.150 nan 0.000 0.478 266 L N -0.474 120.704 121.223 -0.074 0.000 2.607 266 L HA 0.121 4.461 4.340 0.000 0.000 0.228 266 L C 0.409 177.230 176.870 -0.083 0.000 1.123 266 L CA -0.244 54.556 54.840 -0.068 0.000 0.890 266 L CB -0.094 41.929 42.059 -0.061 0.000 1.103 266 L HN 0.284 nan 8.230 nan 0.000 0.468 267 N N 0.913 119.538 118.700 -0.125 0.000 2.438 267 N HA 0.252 4.992 4.740 0.000 0.000 0.282 267 N C -0.941 174.460 175.510 -0.180 0.000 1.037 267 N CA 0.059 53.001 53.050 -0.180 0.000 0.942 267 N CB 0.936 39.222 38.487 -0.334 0.000 1.136 267 N HN 0.068 nan 8.380 nan 0.000 0.481 268 N N 0.000 118.625 118.700 -0.125 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 268 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667