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 3dsn_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADLTASFTAT ATLVEPARIT LTYKEGAPIT IMDNGNIDTE LLVGTLTLGG DATA SEQUENCE YKTGTTSTSV NFTDAAGDPM YLTFTSQDGN NHQFTTKVIG KDSRDFDISP DATA SEQUENCE KVNGENLVGD DVVLATGSQD FFVRSIGSKG GKLAAGKYTD AVTVTVSNQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 D N 1.433 121.835 120.400 0.004 0.000 2.280 2 D HA 0.591 5.230 4.640 -0.001 0.000 0.243 2 D C -0.435 175.868 176.300 0.005 0.000 1.129 2 D CA 0.373 54.376 54.000 0.004 0.000 0.848 2 D CB 1.105 41.908 40.800 0.005 0.000 1.107 2 D HN 0.453 nan 8.370 nan 0.000 0.471 3 L N 1.704 122.931 121.223 0.006 0.000 2.334 3 L HA 0.568 4.907 4.340 -0.001 0.000 0.276 3 L C 0.631 177.507 176.870 0.010 0.000 1.014 3 L CA -0.810 54.035 54.840 0.007 0.000 0.815 3 L CB 1.918 43.981 42.059 0.007 0.000 1.268 3 L HN 0.337 nan 8.230 nan 0.000 0.428 4 T N -0.415 114.146 114.554 0.012 0.000 2.908 4 T HA 0.924 5.273 4.350 -0.001 0.000 0.290 4 T C -0.510 174.203 174.700 0.022 0.000 1.034 4 T CA -0.623 61.487 62.100 0.016 0.000 1.010 4 T CB 2.462 71.339 68.868 0.016 0.000 1.068 4 T HN 0.809 nan 8.240 nan 0.000 0.481 5 A N 1.240 124.078 122.820 0.030 0.000 2.583 5 A HA 0.968 5.287 4.320 -0.001 0.000 0.289 5 A C -0.435 177.185 177.584 0.060 0.000 1.151 5 A CA -0.624 51.439 52.037 0.045 0.000 0.695 5 A CB 1.355 20.383 19.000 0.047 0.000 1.290 5 A HN 1.897 nan 8.150 nan 0.000 0.419 6 S N -0.778 114.975 115.700 0.088 0.000 2.556 6 S HA 0.884 5.353 4.470 -0.001 0.000 0.271 6 S C -1.182 173.540 174.600 0.202 0.000 1.135 6 S CA -0.535 57.727 58.200 0.103 0.000 0.858 6 S CB 1.509 64.739 63.200 0.049 0.000 1.114 6 S HN 1.648 nan 8.310 nan 0.000 0.468 7 F N 0.220 120.170 119.950 -0.000 0.000 2.668 7 F HA 0.581 5.107 4.527 -0.001 0.000 0.309 7 F C -0.815 174.985 175.800 -0.000 0.000 1.117 7 F CA -0.226 57.774 58.000 -0.000 0.000 0.951 7 F CB 2.156 41.156 39.000 -0.000 0.000 1.323 7 F HN 0.702 nan 8.300 nan 0.000 0.451 8 T N 3.595 117.934 114.554 -0.358 0.000 2.728 8 T HA 0.637 4.987 4.350 -0.001 0.000 0.296 8 T C -0.112 174.629 174.700 0.068 0.000 0.940 8 T CA -0.251 61.765 62.100 -0.140 0.000 1.013 8 T CB 0.680 69.417 68.868 -0.219 0.000 0.912 8 T HN 0.728 nan 8.240 nan 0.000 0.484 9 A N 3.894 126.784 122.820 0.117 0.000 2.401 9 A HA 0.602 4.922 4.320 -0.001 0.000 0.259 9 A C 0.820 178.444 177.584 0.067 0.000 1.103 9 A CA -0.587 51.525 52.037 0.124 0.000 0.789 9 A CB 0.055 19.110 19.000 0.091 0.000 1.035 9 A HN 0.822 nan 8.150 nan 0.000 0.491 10 T N -0.911 113.685 114.554 0.071 0.000 2.893 10 T HA 0.814 5.164 4.350 -0.001 0.000 0.291 10 T C -0.475 174.247 174.700 0.035 0.000 1.028 10 T CA -0.073 62.052 62.100 0.043 0.000 0.995 10 T CB 1.807 70.701 68.868 0.044 0.000 1.051 10 T HN 1.788 nan 8.240 nan 0.000 0.470 11 A N 1.494 124.328 122.820 0.023 0.000 2.475 11 A HA 0.794 5.113 4.320 -0.001 0.000 0.301 11 A C -0.354 177.238 177.584 0.014 0.000 1.059 11 A CA -0.951 51.098 52.037 0.019 0.000 0.710 11 A CB 1.733 20.743 19.000 0.016 0.000 1.288 11 A HN 0.841 nan 8.150 nan 0.000 0.408 12 T N 2.845 117.407 114.554 0.013 0.000 2.791 12 T HA 0.553 4.903 4.350 -0.001 0.000 0.288 12 T C -0.528 174.177 174.700 0.008 0.000 0.999 12 T CA -0.165 61.941 62.100 0.010 0.000 0.952 12 T CB 0.168 69.043 68.868 0.010 0.000 0.938 12 T HN 0.448 nan 8.240 nan 0.000 0.444 13 L N 3.993 125.220 121.223 0.007 0.000 2.307 13 L HA 0.831 5.171 4.340 -0.001 0.000 0.284 13 L C 0.109 176.982 176.870 0.005 0.000 1.023 13 L CA -1.334 53.510 54.840 0.006 0.000 0.810 13 L CB 1.404 43.466 42.059 0.005 0.000 1.231 13 L HN 0.393 nan 8.230 nan 0.000 0.423 14 V N -0.298 119.619 119.914 0.005 0.000 2.769 14 V HA 0.593 4.712 4.120 -0.001 0.000 0.312 14 V C -0.702 175.395 176.094 0.005 0.000 1.061 14 V CA -0.750 61.553 62.300 0.005 0.000 0.931 14 V CB 2.170 33.997 31.823 0.005 0.000 1.010 14 V HN 0.790 nan 8.190 nan 0.000 0.433 15 E N 4.162 124.366 120.200 0.006 0.000 2.102 15 E HA 0.605 4.955 4.350 -0.001 0.000 0.263 15 E C -2.352 174.253 176.600 0.008 0.000 0.894 15 E CA -1.623 54.781 56.400 0.007 0.000 0.746 15 E CB 1.107 30.812 29.700 0.009 0.000 1.129 15 E HN 0.856 nan 8.360 nan 0.000 0.416 16 P HA 0.140 nan 4.420 nan 0.000 0.271 16 P C -1.092 176.215 177.300 0.013 0.000 1.233 16 P CA -0.509 62.595 63.100 0.007 0.000 0.789 16 P CB 0.876 32.578 31.700 0.004 0.000 0.951 17 A N 2.534 125.363 122.820 0.015 0.000 2.650 17 A HA 0.272 4.592 4.320 -0.001 0.000 0.320 17 A C 0.341 177.937 177.584 0.021 0.000 1.466 17 A CA -0.601 51.449 52.037 0.023 0.000 1.099 17 A CB -0.429 18.584 19.000 0.021 0.000 1.136 17 A HN 0.386 nan 8.150 nan 0.000 0.532 18 R N 2.333 122.845 120.500 0.021 0.000 2.229 18 R HA 0.501 4.841 4.340 -0.001 0.000 0.328 18 R C -0.933 175.385 176.300 0.031 0.000 1.009 18 R CA -0.459 55.650 56.100 0.014 0.000 0.864 18 R CB 1.199 31.497 30.300 -0.004 0.000 1.085 18 R HN 0.459 nan 8.270 nan 0.000 0.453 19 I N 3.068 123.659 120.570 0.035 0.000 2.418 19 I HA 0.225 4.394 4.170 -0.001 0.000 0.287 19 I C 0.550 176.692 176.117 0.041 0.000 1.008 19 I CA -0.517 60.818 61.300 0.058 0.000 1.104 19 I CB 1.622 39.654 38.000 0.053 0.000 1.264 19 I HN 0.646 nan 8.210 nan 0.000 0.438 20 T N 4.065 118.648 114.554 0.047 0.000 2.932 20 T HA 0.835 5.185 4.350 -0.001 0.000 0.289 20 T C -0.858 173.888 174.700 0.077 0.000 1.039 20 T CA -0.827 61.300 62.100 0.045 0.000 1.024 20 T CB 2.507 71.388 68.868 0.022 0.000 1.090 20 T HN 0.318 nan 8.240 nan 0.000 0.496 21 L N 1.341 122.613 121.223 0.082 0.000 2.476 21 L HA 0.609 4.949 4.340 -0.001 0.000 0.269 21 L C -0.789 176.157 176.870 0.127 0.000 0.965 21 L CA -0.129 54.785 54.840 0.123 0.000 0.845 21 L CB 2.302 44.439 42.059 0.129 0.000 1.259 21 L HN 0.992 nan 8.230 nan 0.000 0.403 22 T N 3.834 118.471 114.554 0.137 0.000 2.771 22 T HA 0.375 4.724 4.350 -0.001 0.000 0.281 22 T C -1.293 173.535 174.700 0.214 0.000 0.982 22 T CA -0.079 62.103 62.100 0.137 0.000 0.978 22 T CB 0.811 69.727 68.868 0.079 0.000 0.930 22 T HN 0.367 nan 8.240 nan 0.000 0.447 23 Y N 3.061 123.413 120.300 0.087 0.000 2.356 23 Y HA 0.435 4.984 4.550 -0.000 0.000 0.334 23 Y C 0.076 176.027 175.900 0.084 0.000 0.958 23 Y CA -1.188 56.971 58.100 0.099 0.000 1.196 23 Y CB 0.804 39.333 38.460 0.115 0.000 1.137 23 Y HN 0.481 nan 8.280 nan 0.000 0.485 24 K N 5.917 126.056 120.400 -0.435 0.000 2.268 24 K HA 0.174 4.494 4.320 -0.001 0.000 0.276 24 K C -0.293 175.925 176.600 -0.637 0.000 1.080 24 K CA -0.376 55.685 56.287 -0.376 0.000 0.910 24 K CB 0.481 32.883 32.500 -0.163 0.000 1.163 24 K HN 0.777 nan 8.250 nan 0.000 0.465 25 E N 2.005 121.909 120.200 -0.494 0.000 2.568 25 E HA -0.056 4.293 4.350 -0.001 0.000 0.262 25 E C 0.278 176.787 176.600 -0.152 0.000 0.961 25 E CA 0.111 56.346 56.400 -0.275 0.000 0.945 25 E CB 0.611 30.297 29.700 -0.023 0.000 0.924 25 E HN 0.772 nan 8.360 nan 0.000 0.467 26 G N 1.966 110.719 108.800 -0.078 0.000 2.531 26 G HA2 0.496 4.455 3.960 -0.001 0.000 0.281 26 G HA3 0.496 4.455 3.960 -0.001 0.000 0.281 26 G C -0.616 174.273 174.900 -0.018 0.000 1.382 26 G CA -0.095 44.984 45.100 -0.036 0.000 1.045 26 G HN 0.692 nan 8.290 nan 0.000 0.533 27 A N -0.021 122.786 122.820 -0.022 0.000 2.445 27 A HA 0.543 4.862 4.320 -0.001 0.000 0.242 27 A C -1.851 175.718 177.584 -0.026 0.000 1.075 27 A CA -0.642 51.381 52.037 -0.024 0.000 0.777 27 A CB -0.530 18.450 19.000 -0.033 0.000 1.013 27 A HN 0.451 nan 8.150 nan 0.000 0.493 28 P HA 0.168 nan 4.420 nan 0.000 0.265 28 P C -0.783 176.482 177.300 -0.059 0.000 1.187 28 P CA 0.454 63.538 63.100 -0.027 0.000 0.766 28 P CB 0.241 31.931 31.700 -0.017 0.000 0.820 29 I N 2.094 122.612 120.570 -0.086 0.000 2.321 29 I HA 0.162 4.332 4.170 -0.001 0.000 0.291 29 I C 0.372 176.404 176.117 -0.141 0.000 0.998 29 I CA -0.294 60.919 61.300 -0.145 0.000 1.227 29 I CB 1.209 39.064 38.000 -0.241 0.000 1.368 29 I HN 0.237 nan 8.210 nan 0.000 0.466 30 T N 6.778 121.254 114.554 -0.129 0.000 2.845 30 T HA 0.527 4.877 4.350 -0.001 0.000 0.288 30 T C 0.058 174.675 174.700 -0.139 0.000 0.980 30 T CA -0.397 61.638 62.100 -0.110 0.000 1.071 30 T CB 0.931 69.751 68.868 -0.080 0.000 0.941 30 T HN 0.246 nan 8.240 nan 0.000 0.487 31 I N 2.973 123.469 120.570 -0.123 0.000 2.365 31 I HA 0.283 4.453 4.170 -0.001 0.000 0.291 31 I C 0.579 176.643 176.117 -0.089 0.000 1.004 31 I CA -0.751 60.473 61.300 -0.126 0.000 1.311 31 I CB 0.968 38.898 38.000 -0.117 0.000 1.401 31 I HN 0.476 nan 8.210 nan 0.000 0.491 32 M N 3.458 123.007 119.600 -0.085 0.000 2.113 32 M HA 0.103 4.583 4.480 -0.001 0.000 0.288 32 M C 1.668 177.938 176.300 -0.049 0.000 1.225 32 M CA 1.333 56.596 55.300 -0.062 0.000 1.148 32 M CB 0.342 32.907 32.600 -0.059 0.000 1.388 32 M HN 0.799 nan 8.290 nan 0.000 0.469 33 D N 0.405 120.783 120.400 -0.037 0.000 2.133 33 D HA -0.195 4.445 4.640 -0.001 0.000 0.195 33 D C 0.993 177.278 176.300 -0.026 0.000 0.997 33 D CA 1.856 55.839 54.000 -0.028 0.000 0.840 33 D CB -1.094 nan 40.800 nan 0.000 0.947 33 D HN 0.811 nan 8.370 nan 0.000 0.452 34 N N -0.651 118.032 118.700 -0.027 0.000 2.421 34 N HA 0.312 5.051 4.740 -0.001 0.000 0.201 34 N C 1.471 176.967 175.510 -0.023 0.000 1.198 34 N CA 0.900 53.937 53.050 -0.021 0.000 0.838 34 N CB -0.009 38.468 38.487 -0.018 0.000 1.011 34 N HN 0.810 nan 8.380 nan 0.000 0.463 35 G N -0.678 108.101 108.800 -0.034 0.000 2.162 35 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 35 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 35 G C -0.254 174.612 174.900 -0.056 0.000 0.976 35 G CA 0.100 45.176 45.100 -0.041 0.000 0.655 35 G HN 0.517 nan 8.290 nan 0.000 0.533 36 N N 0.191 118.853 118.700 -0.063 0.000 2.476 36 N HA 0.724 5.463 4.740 -0.001 0.000 0.275 36 N C 0.592 176.025 175.510 -0.127 0.000 1.190 36 N CA 0.041 53.043 53.050 -0.081 0.000 0.977 36 N CB 1.302 39.753 38.487 -0.060 0.000 1.200 36 N HN 0.685 nan 8.380 nan 0.000 0.515 37 I N -2.683 117.788 120.570 -0.166 0.000 2.797 37 I HA 0.504 4.673 4.170 -0.001 0.000 0.307 37 I C 0.029 176.050 176.117 -0.159 0.000 1.033 37 I CA -0.988 60.186 61.300 -0.211 0.000 1.071 37 I CB 1.418 39.196 38.000 -0.370 0.000 1.255 37 I HN 0.085 nan 8.210 nan 0.000 0.445 38 D N 2.082 122.394 120.400 -0.146 0.000 2.378 38 D HA 0.100 4.740 4.640 -0.001 0.000 0.238 38 D C -0.360 175.879 176.300 -0.102 0.000 1.180 38 D CA 0.487 54.423 54.000 -0.107 0.000 0.895 38 D CB 1.201 41.944 40.800 -0.095 0.000 1.192 38 D HN 0.686 nan 8.370 nan 0.000 0.438 39 T N 1.389 115.904 114.554 -0.066 0.000 2.907 39 T HA 0.165 4.515 4.350 -0.001 0.000 0.284 39 T C -0.086 174.595 174.700 -0.031 0.000 1.004 39 T CA -0.234 61.840 62.100 -0.042 0.000 1.063 39 T CB 0.458 69.311 68.868 -0.025 0.000 0.992 39 T HN 0.403 nan 8.240 nan 0.000 0.483 40 E N 0.730 120.923 120.200 -0.011 0.000 3.628 40 E HA -0.153 4.197 4.350 -0.001 0.000 0.309 40 E C -0.249 176.338 176.600 -0.023 0.000 0.839 40 E CA 0.349 56.746 56.400 -0.005 0.000 1.123 40 E CB -1.840 27.854 29.700 -0.011 0.000 1.568 40 E HN 0.638 nan 8.360 nan 0.000 0.440 41 L N 1.183 122.383 121.223 -0.037 0.000 2.453 41 L HA 0.084 4.424 4.340 -0.001 0.000 0.272 41 L C 0.993 177.852 176.870 -0.018 0.000 1.182 41 L CA -0.400 54.411 54.840 -0.048 0.000 0.858 41 L CB 0.081 42.089 42.059 -0.085 0.000 1.120 41 L HN 0.038 nan 8.230 nan 0.000 0.474 42 L N 4.756 125.968 121.223 -0.019 0.000 2.454 42 L HA 0.077 4.416 4.340 -0.001 0.000 0.284 42 L C 0.807 177.695 176.870 0.030 0.000 1.139 42 L CA 0.505 55.358 54.840 0.021 0.000 0.911 42 L CB 0.847 42.903 42.059 -0.005 0.000 1.262 42 L HN 0.437 nan 8.230 nan 0.000 0.453 43 V N 4.407 124.356 119.914 0.059 0.000 2.358 43 V HA 0.160 4.280 4.120 -0.001 0.000 0.246 43 V C 1.299 177.470 176.094 0.129 0.000 1.047 43 V CA 1.384 63.721 62.300 0.061 0.000 1.035 43 V CB -1.068 30.777 31.823 0.037 0.000 0.658 43 V HN 0.933 nan 8.190 nan 0.000 0.452 44 G N -1.676 107.228 108.800 0.173 0.000 2.547 44 G HA2 0.493 4.452 3.960 -0.001 0.000 0.291 44 G HA3 0.493 4.452 3.960 -0.001 0.000 0.291 44 G C -1.247 173.728 174.900 0.126 0.000 1.471 44 G CA -0.384 44.749 45.100 0.056 0.000 0.798 44 G HN -0.071 nan 8.290 nan 0.000 0.504 45 T N 1.187 115.707 114.554 -0.056 0.000 2.779 45 T HA 0.597 4.947 4.350 -0.001 0.000 0.280 45 T C -0.042 174.695 174.700 0.062 0.000 0.987 45 T CA -0.248 61.894 62.100 0.070 0.000 0.966 45 T CB 1.154 70.086 68.868 0.107 0.000 0.933 45 T HN 0.386 nan 8.240 nan 0.000 0.442 46 L N 2.921 124.222 121.223 0.130 0.000 2.309 46 L HA 0.536 4.875 4.340 -0.001 0.000 0.282 46 L C 0.267 177.192 176.870 0.093 0.000 1.036 46 L CA -0.571 54.408 54.840 0.231 0.000 0.806 46 L CB 1.534 43.809 42.059 0.360 0.000 1.220 46 L HN 0.591 nan 8.230 nan 0.000 0.429 47 T N 4.107 118.729 114.554 0.114 0.000 2.864 47 T HA 0.373 4.723 4.350 -0.001 0.000 0.310 47 T C -0.570 174.204 174.700 0.122 0.000 1.040 47 T CA -0.368 61.759 62.100 0.045 0.000 0.977 47 T CB 1.058 69.932 68.868 0.009 0.000 0.976 47 T HN 0.173 nan 8.240 nan 0.000 0.459 48 L N 4.055 125.376 121.223 0.163 0.000 2.290 48 L HA 0.759 5.098 4.340 -0.001 0.000 0.284 48 L C 0.442 177.447 176.870 0.225 0.000 1.078 48 L CA 0.512 55.505 54.840 0.255 0.000 0.815 48 L CB 0.301 42.596 42.059 0.393 0.000 1.162 48 L HN 0.737 nan 8.230 nan 0.000 0.435 49 G N 1.561 110.430 108.800 0.115 0.000 2.949 49 G HA2 0.553 4.513 3.960 -0.001 0.000 0.285 49 G HA3 0.553 4.513 3.960 -0.001 0.000 0.285 49 G C 0.274 175.081 174.900 -0.155 0.000 1.395 49 G CA -0.211 44.816 45.100 -0.122 0.000 0.901 49 G HN 1.192 nan 8.290 nan 0.000 0.519 50 G N -1.582 107.036 108.800 -0.303 0.000 2.299 50 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.237 50 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.237 50 G C 0.622 175.428 174.900 -0.157 0.000 1.027 50 G CA 1.041 46.039 45.100 -0.170 0.000 0.619 50 G HN 1.893 nan 8.290 nan 0.000 0.513 51 Y N 0.932 121.236 120.300 0.007 0.000 2.426 51 Y HA 0.651 5.201 4.550 -0.000 0.000 0.344 51 Y C 0.784 176.687 175.900 0.005 0.000 1.256 51 Y CA -0.791 57.314 58.100 0.008 0.000 1.451 51 Y CB 0.542 39.011 38.460 0.016 0.000 1.342 51 Y HN 0.287 nan 8.280 nan 0.000 0.600 52 K N 1.300 121.841 120.400 0.236 0.000 2.270 52 K HA 0.132 4.452 4.320 -0.001 0.000 0.276 52 K C -0.461 176.280 176.600 0.236 0.000 1.023 52 K CA -0.313 56.066 56.287 0.152 0.000 0.955 52 K CB 0.448 33.006 32.500 0.096 0.000 0.975 52 K HN 0.906 nan 8.250 nan 0.000 0.471 53 T N 2.405 117.049 114.554 0.150 0.000 2.871 53 T HA 0.148 4.497 4.350 -0.001 0.000 0.296 53 T C 1.017 175.780 174.700 0.105 0.000 0.998 53 T CA 1.177 63.364 62.100 0.146 0.000 1.162 53 T CB 0.503 69.418 68.868 0.078 0.000 0.947 53 T HN 0.907 nan 8.240 nan 0.000 0.536 54 G N 3.125 111.981 108.800 0.093 0.000 2.307 54 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.210 54 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.210 54 G C 0.417 175.330 174.900 0.022 0.000 1.005 54 G CA -0.203 44.926 45.100 0.049 0.000 0.634 54 G HN 0.821 nan 8.290 nan 0.000 0.496 55 T N 2.811 117.377 114.554 0.020 0.000 2.891 55 T HA 0.413 4.763 4.350 -0.001 0.000 0.296 55 T C 0.937 175.562 174.700 -0.126 0.000 1.025 55 T CA 1.350 63.401 62.100 -0.082 0.000 1.149 55 T CB 0.760 69.499 68.868 -0.216 0.000 1.007 55 T HN 1.132 nan 8.240 nan 0.000 0.528 56 T N -0.741 113.757 114.554 -0.094 0.000 2.950 56 T HA 0.464 4.814 4.350 -0.001 0.000 0.288 56 T C 1.634 176.306 174.700 -0.046 0.000 1.035 56 T CA -0.402 61.666 62.100 -0.054 0.000 1.028 56 T CB 1.546 70.401 68.868 -0.021 0.000 1.109 56 T HN 0.440 nan 8.240 nan 0.000 0.514 57 S N 0.289 115.993 115.700 0.007 0.000 2.383 57 S HA -0.145 4.325 4.470 -0.001 0.000 0.227 57 S C 2.022 176.625 174.600 0.005 0.000 1.026 57 S CA 1.366 59.595 58.200 0.048 0.000 0.981 57 S CB -1.570 61.687 63.200 0.095 0.000 0.818 57 S HN 1.035 nan 8.310 nan 0.000 0.472 58 T N 0.431 114.982 114.554 -0.006 0.000 3.113 58 T HA 0.050 4.400 4.350 -0.001 0.000 0.263 58 T C 1.712 176.394 174.700 -0.031 0.000 1.143 58 T CA 0.953 63.042 62.100 -0.019 0.000 1.090 58 T CB -0.566 68.293 68.868 -0.014 0.000 0.922 58 T HN 0.604 nan 8.240 nan 0.000 0.521 59 S N 0.144 115.821 115.700 -0.038 0.000 2.575 59 S HA 0.289 4.759 4.470 -0.001 0.000 0.215 59 S C 0.370 174.930 174.600 -0.066 0.000 0.966 59 S CA -0.617 57.554 58.200 -0.048 0.000 0.911 59 S CB -0.228 62.943 63.200 -0.048 0.000 0.780 59 S HN 0.322 nan 8.310 nan 0.000 0.514 60 V N 3.023 122.896 119.914 -0.067 0.000 2.398 60 V HA 0.560 4.679 4.120 -0.001 0.000 0.286 60 V C -0.551 175.484 176.094 -0.098 0.000 1.026 60 V CA -0.805 61.433 62.300 -0.102 0.000 0.868 60 V CB 1.188 32.981 31.823 -0.050 0.000 0.982 60 V HN 0.409 nan 8.190 nan 0.000 0.443 61 N N 3.715 122.313 118.700 -0.169 0.000 2.504 61 N HA 0.460 5.199 4.740 -0.001 0.000 0.280 61 N C -1.419 173.978 175.510 -0.189 0.000 1.052 61 N CA -0.489 52.500 53.050 -0.102 0.000 0.887 61 N CB 1.077 39.517 38.487 -0.079 0.000 1.323 61 N HN 0.371 nan 8.380 nan 0.000 0.509 62 F N 1.703 121.582 119.950 -0.117 0.000 2.404 62 F HA 0.346 4.873 4.527 -0.001 0.000 0.358 62 F C 1.128 176.874 175.800 -0.091 0.000 1.120 62 F CA -0.311 57.628 58.000 -0.100 0.000 1.144 62 F CB 1.073 40.005 39.000 -0.113 0.000 1.133 62 F HN 0.257 nan 8.300 nan 0.000 0.495 63 T N -0.131 114.443 114.554 0.034 0.000 2.908 63 T HA 0.776 5.126 4.350 -0.001 0.000 0.290 63 T C -1.032 173.654 174.700 -0.023 0.000 1.034 63 T CA -0.854 61.244 62.100 -0.003 0.000 1.010 63 T CB 2.469 71.318 68.868 -0.032 0.000 1.068 63 T HN 0.473 nan 8.240 nan 0.000 0.481 64 D N 0.325 120.701 120.400 -0.041 0.000 2.610 64 D HA 0.582 5.222 4.640 -0.001 0.000 0.271 64 D C 1.163 177.426 176.300 -0.061 0.000 1.174 64 D CA -0.640 53.316 54.000 -0.072 0.000 0.949 64 D CB 0.965 41.691 40.800 -0.123 0.000 1.430 64 D HN 0.633 nan 8.370 nan 0.000 0.467 65 A N 0.167 122.945 122.820 -0.070 0.000 1.933 65 A HA 0.158 4.477 4.320 -0.001 0.000 0.218 65 A C 2.120 179.677 177.584 -0.044 0.000 1.175 65 A CA 2.529 54.534 52.037 -0.053 0.000 0.628 65 A CB -1.293 17.674 19.000 -0.055 0.000 0.814 65 A HN 0.759 nan 8.150 nan 0.000 0.444 66 A N -1.363 121.427 122.820 -0.051 0.000 1.908 66 A HA 0.225 4.544 4.320 -0.001 0.000 0.218 66 A C 2.277 179.853 177.584 -0.015 0.000 1.181 66 A CA 2.062 54.080 52.037 -0.032 0.000 0.627 66 A CB -1.313 17.664 19.000 -0.037 0.000 0.818 66 A HN 2.037 nan 8.150 nan 0.000 0.445 67 G N -0.807 107.983 108.800 -0.016 0.000 2.160 67 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.251 67 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.251 67 G C -0.100 174.808 174.900 0.012 0.000 1.008 67 G CA 0.566 45.662 45.100 -0.007 0.000 0.724 67 G HN 0.710 nan 8.290 nan 0.000 0.514 68 D N 1.227 121.650 120.400 0.038 0.000 2.346 68 D HA 0.423 5.063 4.640 -0.001 0.000 0.260 68 D C -1.779 174.565 176.300 0.073 0.000 1.252 68 D CA -1.589 52.463 54.000 0.087 0.000 0.895 68 D CB 0.764 41.652 40.800 0.147 0.000 1.097 68 D HN 0.167 nan 8.370 nan 0.000 0.489 69 P HA 0.012 nan 4.420 nan 0.000 0.264 69 P C 0.274 177.453 177.300 -0.200 0.000 1.193 69 P CA 0.388 63.458 63.100 -0.051 0.000 0.763 69 P CB 0.367 32.047 31.700 -0.034 0.000 0.810 70 M N -0.469 118.954 119.600 -0.296 0.000 2.979 70 M HA -0.249 4.230 4.480 -0.001 0.000 0.202 70 M C -0.798 175.053 176.300 -0.749 0.000 0.602 70 M CA 1.462 56.414 55.300 -0.580 0.000 0.774 70 M CB -1.967 30.151 32.600 -0.803 0.000 2.769 70 M HN 0.310 nan 8.290 nan 0.000 0.294 71 Y N 0.479 120.778 120.300 -0.002 0.000 2.442 71 Y HA 0.746 5.295 4.550 -0.001 0.000 0.344 71 Y C -0.102 175.792 175.900 -0.009 0.000 0.976 71 Y CA -1.163 56.941 58.100 0.006 0.000 1.040 71 Y CB 1.237 39.711 38.460 0.022 0.000 1.228 71 Y HN -0.024 nan 8.280 nan 0.000 0.451 72 L N 3.115 124.428 121.223 0.149 0.000 2.292 72 L HA 0.510 4.850 4.340 -0.001 0.000 0.284 72 L C -0.320 176.559 176.870 0.015 0.000 1.065 72 L CA -0.399 54.459 54.840 0.031 0.000 0.806 72 L CB 1.329 43.386 42.059 -0.004 0.000 1.175 72 L HN 0.683 nan 8.230 nan 0.000 0.431 73 T N 3.025 117.502 114.554 -0.129 0.000 2.758 73 T HA 0.490 4.840 4.350 -0.001 0.000 0.285 73 T C -0.451 174.043 174.700 -0.343 0.000 0.981 73 T CA -0.279 61.740 62.100 -0.136 0.000 0.965 73 T CB 0.396 69.220 68.868 -0.072 0.000 0.927 73 T HN 0.067 nan 8.240 nan 0.000 0.448 74 F N 1.942 121.648 119.950 -0.407 0.000 2.404 74 F HA 0.533 5.060 4.527 -0.000 0.000 0.339 74 F C 1.073 176.787 175.800 -0.143 0.000 1.105 74 F CA -0.564 57.204 58.000 -0.386 0.000 1.087 74 F CB 1.632 40.155 39.000 -0.795 0.000 1.143 74 F HN 0.366 nan 8.300 nan 0.000 0.491 75 T N 1.248 115.893 114.554 0.152 0.000 2.886 75 T HA 0.370 4.719 4.350 -0.001 0.000 0.292 75 T C -0.563 174.110 174.700 -0.045 0.000 1.012 75 T CA -1.021 61.144 62.100 0.109 0.000 0.982 75 T CB 1.424 70.295 68.868 0.004 0.000 1.018 75 T HN 0.598 nan 8.240 nan 0.000 0.451 76 S N 2.471 117.993 115.700 -0.297 0.000 2.576 76 S HA 0.118 4.588 4.470 -0.001 0.000 0.276 76 S C 0.614 175.076 174.600 -0.230 0.000 1.339 76 S CA -0.618 57.216 58.200 -0.611 0.000 1.039 76 S CB 0.544 63.364 63.200 -0.635 0.000 0.902 76 S HN 0.743 nan 8.310 nan 0.000 0.516 77 Q N 0.553 120.243 119.800 -0.184 0.000 2.228 77 Q HA 0.081 4.421 4.340 -0.001 0.000 0.211 77 Q C 0.002 175.969 176.000 -0.055 0.000 0.890 77 Q CA 0.122 55.876 55.803 -0.082 0.000 0.953 77 Q CB -0.221 28.491 28.738 -0.045 0.000 1.053 77 Q HN 0.896 nan 8.270 nan 0.000 0.471 78 D N -0.992 119.375 120.400 -0.055 0.000 2.350 78 D HA 0.064 4.703 4.640 -0.001 0.000 0.213 78 D C 1.297 177.588 176.300 -0.015 0.000 1.031 78 D CA 0.683 54.675 54.000 -0.013 0.000 0.861 78 D CB 0.177 40.995 40.800 0.030 0.000 0.926 78 D HN 0.218 nan 8.370 nan 0.000 0.520 79 G N 0.659 109.438 108.800 -0.035 0.000 2.199 79 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.254 79 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.254 79 G C 0.911 175.773 174.900 -0.063 0.000 0.982 79 G CA 0.233 45.309 45.100 -0.040 0.000 0.632 79 G HN 0.344 nan 8.290 nan 0.000 0.529 80 N N 0.822 119.468 118.700 -0.090 0.000 2.336 80 N HA 0.091 4.830 4.740 -0.001 0.000 0.189 80 N C 0.897 176.213 175.510 -0.324 0.000 1.113 80 N CA 0.623 53.555 53.050 -0.197 0.000 0.858 80 N CB -0.076 38.287 38.487 -0.207 0.000 0.970 80 N HN 0.614 nan 8.380 nan 0.000 0.471 81 N N 1.363 119.949 118.700 -0.189 0.000 2.738 81 N HA -0.213 4.526 4.740 -0.001 0.000 0.249 81 N C -1.272 174.170 175.510 -0.113 0.000 1.047 81 N CA 0.417 53.395 53.050 -0.121 0.000 0.707 81 N CB -1.517 36.916 38.487 -0.090 0.000 0.937 81 N HN 0.334 nan 8.380 nan 0.000 0.545 82 H N 0.905 120.020 119.070 0.075 0.000 2.722 82 H HA 0.268 4.824 4.556 -0.001 0.000 0.328 82 H C 0.305 175.830 175.328 0.327 0.000 1.067 82 H CA 0.366 56.539 56.048 0.208 0.000 1.447 82 H CB 0.702 30.648 29.762 0.306 0.000 1.469 82 H HN 0.424 nan 8.280 nan 0.000 0.544 83 Q N 2.559 122.605 119.800 0.410 0.000 2.372 83 Q HA 0.404 4.744 4.340 -0.001 0.000 0.273 83 Q C -1.007 175.209 176.000 0.360 0.000 1.078 83 Q CA -0.900 55.099 55.803 0.326 0.000 0.806 83 Q CB 2.776 31.604 28.738 0.149 0.000 1.332 83 Q HN 0.559 nan 8.270 nan 0.000 0.435 84 F N -1.629 118.435 119.950 0.190 0.000 2.599 84 F HA 0.766 5.293 4.527 -0.000 0.000 0.311 84 F C -0.428 175.457 175.800 0.141 0.000 1.076 84 F CA -0.966 57.088 58.000 0.090 0.000 0.937 84 F CB 1.331 40.320 39.000 -0.019 0.000 1.282 84 F HN 0.380 nan 8.300 nan 0.000 0.460 85 T N -0.486 114.177 114.554 0.183 0.000 2.929 85 T HA 0.808 5.158 4.350 -0.001 0.000 0.284 85 T C -0.340 174.501 174.700 0.236 0.000 1.014 85 T CA -0.248 61.919 62.100 0.112 0.000 1.051 85 T CB 1.593 70.426 68.868 -0.058 0.000 1.028 85 T HN 1.025 nan 8.240 nan 0.000 0.485 86 T N -1.227 113.487 114.554 0.267 0.000 2.883 86 T HA 0.735 5.084 4.350 -0.001 0.000 0.296 86 T C -1.014 173.868 174.700 0.303 0.000 1.117 86 T CA -1.258 61.015 62.100 0.289 0.000 1.006 86 T CB 1.885 70.952 68.868 0.331 0.000 1.191 86 T HN 1.022 nan 8.240 nan 0.000 0.508 87 K N 0.008 120.547 120.400 0.233 0.000 2.328 87 K HA 0.777 5.096 4.320 -0.001 0.000 0.246 87 K C -1.502 175.134 176.600 0.060 0.000 0.955 87 K CA -1.105 55.276 56.287 0.157 0.000 0.817 87 K CB 2.207 34.812 32.500 0.174 0.000 1.208 87 K HN 0.388 nan 8.250 nan 0.000 0.432 88 V N 3.453 123.329 119.914 -0.064 0.000 2.357 88 V HA 0.459 4.579 4.120 -0.001 0.000 0.284 88 V C -0.173 175.857 176.094 -0.107 0.000 1.018 88 V CA -0.614 61.584 62.300 -0.169 0.000 0.841 88 V CB 0.372 31.868 31.823 -0.545 0.000 0.991 88 V HN 0.840 nan 8.190 nan 0.000 0.437 89 I N 1.862 122.475 120.570 0.072 0.000 3.074 89 I HA 1.102 5.272 4.170 -0.001 0.000 0.310 89 I C 0.082 176.415 176.117 0.360 0.000 1.153 89 I CA -0.634 60.776 61.300 0.182 0.000 0.993 89 I CB 2.554 40.661 38.000 0.178 0.000 1.237 89 I HN 0.648 nan 8.210 nan 0.000 0.443 90 G N 1.814 110.833 108.800 0.365 0.000 2.682 90 G HA2 0.579 4.539 3.960 -0.001 0.000 0.303 90 G HA3 0.579 4.539 3.960 -0.001 0.000 0.303 90 G C -1.877 173.179 174.900 0.260 0.000 1.341 90 G CA -0.775 44.513 45.100 0.313 0.000 0.784 90 G HN 0.486 nan 8.290 nan 0.000 0.497 91 K N 1.068 121.583 120.400 0.192 0.000 2.324 91 K HA 0.403 4.722 4.320 -0.001 0.000 0.253 91 K C -0.810 175.844 176.600 0.090 0.000 0.932 91 K CA -0.609 55.773 56.287 0.159 0.000 0.799 91 K CB 2.392 34.990 32.500 0.164 0.000 1.154 91 K HN 0.815 nan 8.250 nan 0.000 0.425 92 D N -0.130 120.320 120.400 0.085 0.000 2.478 92 D HA 0.038 4.678 4.640 -0.001 0.000 0.274 92 D C 0.968 177.254 176.300 -0.023 0.000 1.234 92 D CA -0.343 53.676 54.000 0.032 0.000 1.069 92 D CB 0.200 41.028 40.800 0.046 0.000 1.113 92 D HN 0.337 nan 8.370 nan 0.000 0.571 93 S N -0.726 114.945 115.700 -0.048 0.000 2.382 93 S HA -0.238 4.232 4.470 -0.001 0.000 0.228 93 S C 1.425 175.952 174.600 -0.122 0.000 1.027 93 S CA 0.895 59.056 58.200 -0.066 0.000 0.991 93 S CB -0.637 62.531 63.200 -0.054 0.000 0.823 93 S HN 0.697 nan 8.310 nan 0.000 0.469 94 R N 0.762 121.124 120.500 -0.231 0.000 2.721 94 R HA 0.312 4.651 4.340 -0.001 0.000 0.296 94 R C -0.551 175.465 176.300 -0.474 0.000 1.174 94 R CA 0.357 56.219 56.100 -0.397 0.000 1.129 94 R CB -0.913 29.028 30.300 -0.598 0.000 1.316 94 R HN 0.108 nan 8.270 nan 0.000 0.571 95 D N 0.622 120.909 120.400 -0.188 0.000 2.792 95 D HA -0.206 4.434 4.640 -0.001 0.000 0.231 95 D C -1.026 175.374 176.300 0.167 0.000 1.160 95 D CA 0.946 54.935 54.000 -0.017 0.000 0.697 95 D CB -1.014 39.794 40.800 0.014 0.000 1.070 95 D HN 0.486 nan 8.370 nan 0.000 0.426 96 F N -0.045 119.931 119.950 0.043 0.000 2.371 96 F HA 0.260 4.787 4.527 -0.001 0.000 0.329 96 F C 1.367 177.204 175.800 0.062 0.000 1.107 96 F CA -1.354 56.672 58.000 0.045 0.000 1.137 96 F CB 0.653 39.676 39.000 0.038 0.000 1.214 96 F HN -0.233 nan 8.300 nan 0.000 0.536 97 D N 2.412 122.966 120.400 0.256 0.000 2.417 97 D HA 0.299 4.938 4.640 -0.001 0.000 0.250 97 D C -0.521 175.878 176.300 0.164 0.000 1.166 97 D CA 0.442 54.547 54.000 0.175 0.000 0.881 97 D CB 0.642 41.510 40.800 0.112 0.000 1.164 97 D HN 0.266 nan 8.370 nan 0.000 0.467 98 I N -0.963 119.711 120.570 0.174 0.000 3.108 98 I HA 0.774 4.944 4.170 -0.001 0.000 0.312 98 I C -0.558 175.651 176.117 0.154 0.000 1.095 98 I CA -0.982 60.413 61.300 0.158 0.000 1.000 98 I CB 2.242 40.346 38.000 0.174 0.000 1.229 98 I HN 0.251 nan 8.210 nan 0.000 0.454 99 S N 0.940 116.700 115.700 0.101 0.000 2.537 99 S HA 0.766 5.236 4.470 -0.001 0.000 0.270 99 S C -3.105 171.451 174.600 -0.075 0.000 1.142 99 S CA -1.141 57.063 58.200 0.006 0.000 0.870 99 S CB 1.966 65.142 63.200 -0.039 0.000 1.112 99 S HN 0.719 nan 8.310 nan 0.000 0.466 100 P HA 0.308 nan 4.420 nan 0.000 0.277 100 P C -0.896 176.333 177.300 -0.119 0.000 1.271 100 P CA -0.598 62.369 63.100 -0.222 0.000 0.795 100 P CB 0.477 31.955 31.700 -0.370 0.000 1.101 101 K N -0.155 120.213 120.400 -0.053 0.000 2.382 101 K HA 0.314 4.633 4.320 -0.001 0.000 0.275 101 K C -0.494 176.106 176.600 0.000 0.000 1.009 101 K CA -0.173 56.090 56.287 -0.040 0.000 0.970 101 K CB 0.231 32.710 32.500 -0.034 0.000 0.934 101 K HN 0.192 nan 8.250 nan 0.000 0.479 102 V N 3.975 123.862 119.914 -0.045 0.000 2.482 102 V HA 0.089 4.209 4.120 -0.001 0.000 0.295 102 V C -0.164 175.902 176.094 -0.046 0.000 1.026 102 V CA -1.029 61.255 62.300 -0.027 0.000 0.856 102 V CB 1.339 33.101 31.823 -0.101 0.000 1.001 102 V HN 0.880 nan 8.190 nan 0.000 0.424 103 N N 4.086 122.778 118.700 -0.013 0.000 2.708 103 N HA -0.242 4.498 4.740 -0.001 0.000 0.251 103 N C 1.190 176.679 175.510 -0.035 0.000 1.017 103 N CA 1.478 54.514 53.050 -0.024 0.000 0.742 103 N CB -0.741 37.734 38.487 -0.020 0.000 0.943 103 N HN 1.555 nan 8.380 nan 0.000 0.539 104 G N -1.482 107.297 108.800 -0.036 0.000 2.175 104 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 104 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 104 G C -0.347 174.526 174.900 -0.044 0.000 0.982 104 G CA 0.468 45.545 45.100 -0.037 0.000 0.641 104 G HN 0.433 nan 8.290 nan 0.000 0.527 105 E N 0.391 120.554 120.200 -0.062 0.000 2.314 105 E HA 0.306 4.656 4.350 -0.001 0.000 0.272 105 E C -0.793 175.751 176.600 -0.095 0.000 0.884 105 E CA -0.865 55.491 56.400 -0.073 0.000 0.753 105 E CB 1.012 30.663 29.700 -0.081 0.000 1.213 105 E HN 0.243 nan 8.360 nan 0.000 0.432 106 N N 2.043 120.697 118.700 -0.077 0.000 2.497 106 N HA 0.042 4.781 4.740 -0.001 0.000 0.271 106 N C 0.914 176.368 175.510 -0.095 0.000 1.142 106 N CA -0.107 52.896 53.050 -0.078 0.000 0.965 106 N CB 1.632 40.093 38.487 -0.044 0.000 1.077 106 N HN 0.335 nan 8.380 nan 0.000 0.462 107 L N 3.700 124.856 121.223 -0.112 0.000 2.095 107 L HA 0.176 4.516 4.340 -0.001 0.000 0.204 107 L C 0.364 177.208 176.870 -0.042 0.000 1.080 107 L CA 1.270 56.045 54.840 -0.108 0.000 0.759 107 L CB 0.321 42.305 42.059 -0.126 0.000 0.914 107 L HN 0.356 nan 8.230 nan 0.000 0.439 108 V N -0.496 119.405 119.914 -0.021 0.000 3.012 108 V HA 0.730 4.849 4.120 -0.001 0.000 0.307 108 V C -0.407 175.699 176.094 0.019 0.000 1.166 108 V CA -0.033 62.269 62.300 0.005 0.000 0.974 108 V CB 1.243 33.080 31.823 0.023 0.000 1.040 108 V HN 0.690 nan 8.190 nan 0.000 0.428 109 G N 3.319 112.129 108.800 0.017 0.000 2.781 109 G HA2 0.326 4.285 3.960 -0.001 0.000 0.683 109 G HA3 0.326 4.285 3.960 -0.001 0.000 0.683 109 G C -0.465 174.454 174.900 0.032 0.000 1.390 109 G CA 0.368 45.489 45.100 0.034 0.000 0.850 109 G HN 1.600 nan 8.290 nan 0.000 0.557 110 D N 0.002 120.430 120.400 0.046 0.000 2.348 110 D HA 0.557 5.197 4.640 -0.001 0.000 0.249 110 D C 0.515 176.843 176.300 0.047 0.000 1.110 110 D CA 0.441 54.466 54.000 0.041 0.000 0.967 110 D CB 0.647 nan 40.800 nan 0.000 1.139 110 D HN 0.946 nan 8.370 nan 0.000 0.466 111 D N -0.755 119.665 120.400 0.033 0.000 2.531 111 D HA 0.259 4.898 4.640 -0.001 0.000 0.239 111 D C 0.040 176.365 176.300 0.043 0.000 1.144 111 D CA 0.547 54.566 54.000 0.031 0.000 0.869 111 D CB 0.335 41.146 40.800 0.018 0.000 1.160 111 D HN 0.601 nan 8.370 nan 0.000 0.484 112 V N 0.996 120.938 119.914 0.048 0.000 3.040 112 V HA 0.574 4.694 4.120 -0.001 0.000 0.312 112 V C -0.165 175.948 176.094 0.032 0.000 1.115 112 V CA -1.114 61.215 62.300 0.049 0.000 0.998 112 V CB 1.639 33.504 31.823 0.071 0.000 1.042 112 V HN 0.234 nan 8.190 nan 0.000 0.433 113 V N 3.818 123.747 119.914 0.025 0.000 2.572 113 V HA 0.220 4.340 4.120 -0.001 0.000 0.291 113 V C 0.704 176.807 176.094 0.014 0.000 1.039 113 V CA -0.199 62.109 62.300 0.013 0.000 1.055 113 V CB 0.648 32.484 31.823 0.021 0.000 0.969 113 V HN 0.751 nan 8.190 nan 0.000 0.482 114 L N 3.718 124.928 121.223 -0.021 0.000 2.482 114 L HA 0.309 4.649 4.340 -0.001 0.000 0.273 114 L C 1.114 178.024 176.870 0.067 0.000 1.228 114 L CA -0.088 54.740 54.840 -0.021 0.000 0.827 114 L CB 0.194 42.121 42.059 -0.220 0.000 1.099 114 L HN 0.812 nan 8.230 nan 0.000 0.494 115 A N 1.537 124.400 122.820 0.071 0.000 2.520 115 A HA 0.163 4.482 4.320 -0.001 0.000 0.235 115 A C 0.365 178.042 177.584 0.155 0.000 1.065 115 A CA -0.202 51.881 52.037 0.077 0.000 0.764 115 A CB -0.222 18.791 19.000 0.022 0.000 1.002 115 A HN 0.718 nan 8.150 nan 0.000 0.502 116 T N 1.842 116.447 114.554 0.085 0.000 2.902 116 T HA 0.432 4.782 4.350 -0.001 0.000 0.301 116 T C 1.618 176.304 174.700 -0.023 0.000 1.012 116 T CA 1.201 63.334 62.100 0.055 0.000 1.151 116 T CB 0.514 69.394 68.868 0.020 0.000 0.946 116 T HN 2.047 nan 8.240 nan 0.000 0.542 117 G N 3.477 112.196 108.800 -0.135 0.000 5.045 117 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.229 117 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.229 117 G C 0.276 174.943 174.900 -0.388 0.000 1.440 117 G CA 0.343 45.299 45.100 -0.241 0.000 0.936 117 G HN 1.571 nan 8.290 nan 0.000 0.690 118 S N -0.603 114.988 115.700 -0.182 0.000 2.618 118 S HA 0.748 5.217 4.470 -0.001 0.000 0.277 118 S C -1.079 173.536 174.600 0.025 0.000 1.138 118 S CA 0.334 58.476 58.200 -0.098 0.000 0.844 118 S CB 2.561 65.710 63.200 -0.086 0.000 1.127 118 S HN 1.414 nan 8.310 nan 0.000 0.474 119 Q N 0.684 120.496 119.800 0.020 0.000 2.304 119 Q HA 0.474 4.814 4.340 -0.001 0.000 0.270 119 Q C -2.116 173.605 176.000 -0.466 0.000 1.035 119 Q CA -0.229 55.438 55.803 -0.226 0.000 0.781 119 Q CB 1.575 30.135 28.738 -0.298 0.000 1.261 119 Q HN 0.672 nan 8.270 nan 0.000 0.444 120 D N 3.776 123.876 120.400 -0.498 0.000 2.256 120 D HA 0.312 4.952 4.640 -0.001 0.000 0.250 120 D C -0.772 174.954 176.300 -0.956 0.000 1.093 120 D CA 0.416 54.058 54.000 -0.596 0.000 0.882 120 D CB 0.506 41.003 40.800 -0.504 0.000 1.185 120 D HN 0.424 nan 8.370 nan 0.000 0.437 121 F N 1.069 120.737 119.950 -0.471 0.000 2.532 121 F HA 0.463 4.989 4.527 -0.000 0.000 0.321 121 F C -0.112 175.344 175.800 -0.572 0.000 1.089 121 F CA -1.166 56.543 58.000 -0.485 0.000 0.926 121 F CB 1.348 40.210 39.000 -0.230 0.000 1.168 121 F HN 0.109 nan 8.300 nan 0.000 0.459 122 F N 1.979 122.051 119.950 0.203 0.000 2.426 122 F HA 0.503 5.029 4.527 -0.001 0.000 0.348 122 F C -0.321 175.540 175.800 0.102 0.000 1.124 122 F CA -1.283 56.791 58.000 0.123 0.000 1.008 122 F CB 1.247 40.297 39.000 0.084 0.000 1.139 122 F HN -0.008 nan 8.300 nan 0.000 0.452 123 V N 4.878 124.953 119.914 0.267 0.000 2.427 123 V HA 0.328 4.448 4.120 -0.001 0.000 0.268 123 V C 0.165 176.373 176.094 0.190 0.000 1.046 123 V CA -0.534 61.889 62.300 0.205 0.000 0.970 123 V CB 0.020 31.992 31.823 0.249 0.000 1.001 123 V HN 0.626 nan 8.190 nan 0.000 0.476 124 R N 3.114 123.712 120.500 0.164 0.000 2.494 124 R HA 0.429 4.769 4.340 -0.001 0.000 0.305 124 R C 0.160 176.536 176.300 0.126 0.000 0.959 124 R CA -0.404 55.771 56.100 0.124 0.000 0.864 124 R CB 2.110 32.477 30.300 0.112 0.000 1.159 124 R HN 0.817 nan 8.270 nan 0.000 0.446 125 S N 2.827 118.579 115.700 0.087 0.000 2.549 125 S HA 0.089 4.559 4.470 -0.001 0.000 0.286 125 S C 1.266 175.917 174.600 0.084 0.000 1.314 125 S CA -0.415 57.844 58.200 0.099 0.000 1.062 125 S CB 0.541 63.717 63.200 -0.040 0.000 0.865 125 S HN 0.452 nan 8.310 nan 0.000 0.498 126 I N 2.492 123.130 120.570 0.113 0.000 3.025 126 I HA 0.428 4.597 4.170 -0.001 0.000 0.236 126 I C 1.578 177.704 176.117 0.014 0.000 1.063 126 I CA 1.458 62.789 61.300 0.051 0.000 1.476 126 I CB -1.305 36.693 38.000 -0.003 0.000 1.331 126 I HN 0.973 nan 8.210 nan 0.000 0.457 127 G N -0.355 108.466 108.800 0.035 0.000 2.392 127 G HA2 0.257 4.217 3.960 -0.001 0.000 0.260 127 G HA3 0.257 4.217 3.960 -0.001 0.000 0.260 127 G C -1.426 173.520 174.900 0.078 0.000 1.226 127 G CA 0.068 45.175 45.100 0.013 0.000 0.913 127 G HN 0.150 nan 8.290 nan 0.000 0.483 128 S N -0.457 115.273 115.700 0.050 0.000 2.605 128 S HA 0.503 4.973 4.470 -0.001 0.000 0.308 128 S C 0.689 175.313 174.600 0.041 0.000 1.113 128 S CA -0.463 57.789 58.200 0.086 0.000 1.049 128 S CB 1.574 64.844 63.200 0.115 0.000 1.001 128 S HN 0.515 nan 8.310 nan 0.000 0.480 129 K N 3.194 123.611 120.400 0.028 0.000 2.362 129 K HA 0.004 4.323 4.320 -0.001 0.000 0.200 129 K C 1.590 178.208 176.600 0.029 0.000 1.046 129 K CA 1.086 57.380 56.287 0.012 0.000 0.952 129 K CB -0.227 32.270 32.500 -0.004 0.000 0.753 129 K HN 0.786 nan 8.250 nan 0.000 0.466 130 G N -0.031 108.802 108.800 0.055 0.000 2.608 130 G HA2 0.181 4.141 3.960 -0.001 0.000 0.210 130 G HA3 0.181 4.141 3.960 -0.001 0.000 0.210 130 G C 0.666 175.611 174.900 0.074 0.000 1.139 130 G CA 0.510 45.649 45.100 0.064 0.000 0.812 130 G HN 0.467 nan 8.290 nan 0.000 0.529 131 G N 0.226 109.075 108.800 0.083 0.000 2.692 131 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.248 131 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.248 131 G C 0.367 175.334 174.900 0.112 0.000 1.340 131 G CA 0.380 45.522 45.100 0.071 0.000 0.896 131 G HN 1.004 nan 8.290 nan 0.000 0.570 132 K N -1.904 118.540 120.400 0.073 0.000 3.192 132 K HA -0.135 4.184 4.320 -0.001 0.000 0.278 132 K C 0.849 177.475 176.600 0.043 0.000 1.164 132 K CA 1.069 57.404 56.287 0.081 0.000 0.816 132 K CB -1.728 30.852 32.500 0.132 0.000 1.256 132 K HN 0.795 nan 8.250 nan 0.000 0.497 133 L N 0.281 121.499 121.223 -0.008 0.000 2.525 133 L HA 0.183 4.522 4.340 -0.001 0.000 0.278 133 L C 1.059 177.794 176.870 -0.224 0.000 1.218 133 L CA 0.384 55.169 54.840 -0.091 0.000 0.878 133 L CB 0.411 42.415 42.059 -0.092 0.000 1.127 133 L HN 0.327 nan 8.230 nan 0.000 0.492 134 A N 3.137 125.722 122.820 -0.392 0.000 2.306 134 A HA 0.758 5.077 4.320 -0.001 0.000 0.330 134 A C 0.140 177.745 177.584 0.035 0.000 1.146 134 A CA -0.412 51.484 52.037 -0.235 0.000 0.827 134 A CB 1.134 19.915 19.000 -0.366 0.000 1.178 134 A HN 0.809 nan 8.150 nan 0.000 0.490 135 A N 0.218 123.053 122.820 0.026 0.000 2.466 135 A HA 0.615 4.935 4.320 -0.001 0.000 0.238 135 A C 0.980 178.635 177.584 0.119 0.000 1.074 135 A CA 0.903 52.986 52.037 0.076 0.000 0.774 135 A CB -0.352 18.667 19.000 0.032 0.000 1.015 135 A HN 2.814 nan 8.150 nan 0.000 0.498 136 G N 0.951 109.844 108.800 0.155 0.000 2.315 136 G HA2 0.178 4.137 3.960 -0.001 0.000 0.296 136 G HA3 0.178 4.137 3.960 -0.001 0.000 0.296 136 G C -1.147 173.872 174.900 0.198 0.000 1.289 136 G CA -0.812 44.362 45.100 0.122 0.000 0.996 136 G HN 0.706 nan 8.290 nan 0.000 0.487 137 K N 0.189 120.645 120.400 0.094 0.000 2.211 137 K HA 0.513 4.832 4.320 -0.001 0.000 0.275 137 K C -1.273 175.371 176.600 0.075 0.000 1.024 137 K CA -0.232 56.141 56.287 0.144 0.000 0.887 137 K CB 1.172 33.728 32.500 0.094 0.000 1.084 137 K HN 0.409 nan 8.250 nan 0.000 0.463 138 Y N 0.498 120.912 120.300 0.190 0.000 2.341 138 Y HA 0.235 4.785 4.550 -0.001 0.000 0.337 138 Y C 0.953 177.036 175.900 0.305 0.000 1.014 138 Y CA -0.493 57.763 58.100 0.259 0.000 1.111 138 Y CB 1.894 40.594 38.460 0.400 0.000 1.194 138 Y HN 0.535 nan 8.280 nan 0.000 0.462 139 T N -0.391 114.366 114.554 0.337 0.000 2.906 139 T HA 0.681 5.031 4.350 -0.001 0.000 0.295 139 T C -1.526 173.143 174.700 -0.051 0.000 1.061 139 T CA -0.684 61.545 62.100 0.216 0.000 1.000 139 T CB 2.435 71.353 68.868 0.082 0.000 1.103 139 T HN 0.460 nan 8.240 nan 0.000 0.486 140 D N 0.003 120.248 120.400 -0.258 0.000 2.753 140 D HA 0.627 5.266 4.640 -0.001 0.000 0.224 140 D C -1.320 174.823 176.300 -0.261 0.000 1.213 140 D CA -0.400 53.319 54.000 -0.468 0.000 0.833 140 D CB 2.306 42.447 40.800 -1.098 0.000 1.607 140 D HN 0.952 nan 8.370 nan 0.000 0.463 141 A N 2.137 124.838 122.820 -0.199 0.000 2.277 141 A HA 0.614 4.934 4.320 -0.001 0.000 0.318 141 A C -0.921 176.590 177.584 -0.122 0.000 1.339 141 A CA -0.523 51.439 52.037 -0.126 0.000 0.875 141 A CB 0.610 19.559 19.000 -0.085 0.000 1.158 141 A HN 0.291 nan 8.150 nan 0.000 0.514 142 V N 2.586 122.440 119.914 -0.101 0.000 2.417 142 V HA 0.451 4.571 4.120 -0.001 0.000 0.291 142 V C 0.317 176.387 176.094 -0.040 0.000 1.024 142 V CA -0.346 61.919 62.300 -0.057 0.000 0.861 142 V CB 1.744 33.563 31.823 -0.007 0.000 0.985 142 V HN 0.842 nan 8.190 nan 0.000 0.436 143 T N 4.431 118.954 114.554 -0.053 0.000 2.767 143 T HA 0.460 4.810 4.350 -0.001 0.000 0.288 143 T C -0.169 174.435 174.700 -0.159 0.000 0.963 143 T CA -0.261 61.788 62.100 -0.085 0.000 1.019 143 T CB 1.321 70.144 68.868 -0.076 0.000 0.923 143 T HN 0.388 nan 8.240 nan 0.000 0.468 144 V N 4.612 124.383 119.914 -0.239 0.000 2.318 144 V HA 0.305 4.425 4.120 -0.001 0.000 0.271 144 V C 0.482 176.393 176.094 -0.305 0.000 1.030 144 V CA -0.718 61.295 62.300 -0.480 0.000 0.844 144 V CB 0.918 32.376 31.823 -0.607 0.000 1.015 144 V HN 0.923 nan 8.190 nan 0.000 0.460 145 T N 4.939 119.326 114.554 -0.277 0.000 2.733 145 T HA 0.461 4.810 4.350 -0.001 0.000 0.294 145 T C -0.085 174.516 174.700 -0.165 0.000 0.956 145 T CA -0.236 61.761 62.100 -0.171 0.000 0.987 145 T CB 1.283 70.078 68.868 -0.122 0.000 0.920 145 T HN 0.342 nan 8.240 nan 0.000 0.470 146 V N 3.838 123.684 119.914 -0.114 0.000 2.347 146 V HA 0.276 4.396 4.120 -0.001 0.000 0.280 146 V C 0.336 176.400 176.094 -0.051 0.000 1.021 146 V CA -0.755 61.496 62.300 -0.081 0.000 0.847 146 V CB 1.520 33.315 31.823 -0.047 0.000 0.990 146 V HN 0.916 nan 8.190 nan 0.000 0.444 147 S N 5.391 121.061 115.700 -0.050 0.000 2.681 147 S HA 0.248 4.718 4.470 -0.001 0.000 0.313 147 S C 0.388 174.975 174.600 -0.023 0.000 1.137 147 S CA -0.495 57.684 58.200 -0.034 0.000 1.045 147 S CB -0.466 62.713 63.200 -0.035 0.000 1.208 147 S HN 0.730 nan 8.310 nan 0.000 0.523 148 N N 3.321 122.015 118.700 -0.010 0.000 2.492 148 N HA 0.030 4.770 4.740 -0.001 0.000 0.262 148 N C 0.549 176.060 175.510 0.002 0.000 1.202 148 N CA 0.129 53.181 53.050 0.004 0.000 0.926 148 N CB 0.595 39.093 38.487 0.018 0.000 1.078 148 N HN 0.621 nan 8.380 nan 0.000 0.454 149 Q N 0.000 119.803 119.800 0.006 0.000 2.315 149 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 149 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 149 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481