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 2wss_1_H DATA FIRST_RESID 15 DATA SEQUENCE QMSFTFASPT QVFFNSANVR QVDVPTQTGA FGILAAHVPT LQVLRPGLVV DATA SEQUENCE VHAEDGTTSK YFVSSGSVTV NADSSVQLLA EEAVTLDMLD LGAAKANLEK DATA SEQUENCE AQSELLGAAD EATRAEIQIR IEANEALVKA L 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 176.020 176.000 0.033 0.000 1.003 15 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 15 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 16 M N -0.431 119.196 119.600 0.045 0.000 2.660 16 M HA 0.546 5.028 4.480 0.004 0.000 0.281 16 M C -1.283 175.075 176.300 0.096 0.000 1.131 16 M CA -0.688 54.653 55.300 0.067 0.000 0.858 16 M CB 1.962 34.607 32.600 0.075 0.000 1.732 16 M HN 0.490 nan 8.290 nan 0.000 0.516 17 S N 1.423 117.184 115.700 0.103 0.000 2.448 17 S HA 0.660 5.132 4.470 0.004 0.000 0.279 17 S C -0.898 173.817 174.600 0.191 0.000 1.195 17 S CA -0.494 57.778 58.200 0.121 0.000 1.051 17 S CB 0.270 63.517 63.200 0.079 0.000 0.948 17 S HN 0.639 nan 8.310 nan 0.000 0.493 18 F N 2.978 122.954 119.950 0.044 0.000 2.436 18 F HA 0.615 5.144 4.527 0.003 0.000 0.340 18 F C -0.397 175.470 175.800 0.111 0.000 1.113 18 F CA -0.554 57.483 58.000 0.062 0.000 1.022 18 F CB 1.736 40.755 39.000 0.033 0.000 1.128 18 F HN 0.597 nan 8.300 nan 0.000 0.466 19 T N 7.834 122.027 114.554 -0.602 0.000 2.840 19 T HA 0.481 4.833 4.350 0.004 0.000 0.287 19 T C -1.825 172.492 174.700 -0.638 0.000 0.991 19 T CA -0.301 61.488 62.100 -0.518 0.000 0.964 19 T CB 0.628 69.381 68.868 -0.191 0.000 0.954 19 T HN 0.455 nan 8.240 nan 0.000 0.438 20 F N 3.316 122.855 119.950 -0.686 0.000 2.585 20 F HA 0.784 5.313 4.527 0.003 0.000 0.319 20 F C -0.959 174.774 175.800 -0.112 0.000 1.165 20 F CA -0.513 57.280 58.000 -0.344 0.000 0.949 20 F CB 0.615 39.486 39.000 -0.215 0.000 1.218 20 F HN 0.774 nan 8.300 nan 0.000 0.453 21 A N 3.098 125.439 122.820 -0.799 0.000 2.515 21 A HA 0.895 5.218 4.320 0.004 0.000 0.299 21 A C -1.324 175.925 177.584 -0.558 0.000 1.179 21 A CA -0.216 51.326 52.037 -0.824 0.000 0.656 21 A CB 1.190 19.884 19.000 -0.510 0.000 1.306 21 A HN 1.421 nan 8.150 nan 0.000 0.459 22 S N -1.175 114.255 115.700 -0.450 0.000 2.627 22 S HA 0.720 5.193 4.470 0.004 0.000 0.283 22 S C -2.549 171.922 174.600 -0.216 0.000 1.127 22 S CA -1.154 56.894 58.200 -0.255 0.000 0.863 22 S CB 1.416 64.498 63.200 -0.197 0.000 1.121 22 S HN 0.284 nan 8.310 nan 0.000 0.479 23 P HA -0.102 nan 4.420 nan 0.000 0.218 23 P C 1.146 178.364 177.300 -0.137 0.000 1.150 23 P CA 1.634 64.663 63.100 -0.118 0.000 0.841 23 P CB -0.175 31.477 31.700 -0.080 0.000 0.784 24 T N -2.464 111.997 114.554 -0.155 0.000 2.976 24 T HA 0.026 4.378 4.350 0.004 0.000 0.257 24 T C 0.819 175.380 174.700 -0.231 0.000 1.051 24 T CA 0.627 62.633 62.100 -0.157 0.000 1.141 24 T CB 0.127 68.923 68.868 -0.121 0.000 0.881 24 T HN 0.154 nan 8.240 nan 0.000 0.461 25 Q N -0.124 119.461 119.800 -0.358 0.000 2.522 25 Q HA 0.542 4.884 4.340 0.004 0.000 0.285 25 Q C -2.199 173.380 176.000 -0.703 0.000 0.982 25 Q CA -0.530 54.969 55.803 -0.507 0.000 0.805 25 Q CB 2.680 31.058 28.738 -0.601 0.000 1.457 25 Q HN 0.092 nan 8.270 nan 0.000 0.394 26 V N 3.764 123.303 119.914 -0.625 0.000 2.357 26 V HA 0.336 4.458 4.120 0.004 0.000 0.284 26 V C -0.588 175.154 176.094 -0.588 0.000 1.018 26 V CA 0.015 61.980 62.300 -0.559 0.000 0.841 26 V CB 0.868 32.496 31.823 -0.325 0.000 0.991 26 V HN 0.860 nan 8.190 nan 0.000 0.437 27 F N 5.853 125.539 119.950 -0.440 0.000 2.274 27 F HA 0.468 4.997 4.527 0.003 0.000 0.288 27 F C 0.402 175.793 175.800 -0.682 0.000 1.069 27 F CA 0.333 58.031 58.000 -0.503 0.000 1.343 27 F CB 0.106 38.855 39.000 -0.418 0.000 1.089 27 F HN 0.396 nan 8.300 nan 0.000 0.517 28 F N 0.289 120.285 119.950 0.078 0.000 2.612 28 F HA 0.302 4.831 4.527 0.003 0.000 0.332 28 F C -0.408 175.327 175.800 -0.109 0.000 1.167 28 F CA -1.430 56.591 58.000 0.035 0.000 0.970 28 F CB 0.915 40.006 39.000 0.151 0.000 1.234 28 F HN -0.290 nan 8.300 nan 0.000 0.453 29 N N 1.341 120.102 118.700 0.103 0.000 2.426 29 N HA 0.230 4.972 4.740 0.004 0.000 0.257 29 N C -0.125 175.406 175.510 0.036 0.000 1.002 29 N CA 0.053 53.106 53.050 0.006 0.000 0.942 29 N CB 0.883 39.359 38.487 -0.018 0.000 1.112 29 N HN 0.482 nan 8.380 nan 0.000 0.499 30 S N 0.839 116.537 115.700 -0.003 0.000 3.268 30 S HA -0.168 4.304 4.470 0.004 0.000 0.347 30 S C -0.144 174.501 174.600 0.075 0.000 0.925 30 S CA 0.802 59.020 58.200 0.030 0.000 1.286 30 S CB -1.541 61.671 63.200 0.020 0.000 0.890 30 S HN 0.799 nan 8.310 nan 0.000 0.495 31 A N 1.574 124.465 122.820 0.118 0.000 2.320 31 A HA 0.673 4.996 4.320 0.004 0.000 0.334 31 A C 0.166 177.826 177.584 0.128 0.000 1.147 31 A CA -0.882 51.236 52.037 0.135 0.000 0.820 31 A CB 0.470 19.579 19.000 0.182 0.000 1.218 31 A HN 0.395 nan 8.150 nan 0.000 0.482 32 N N 0.817 119.568 118.700 0.085 0.000 2.416 32 N HA 0.312 5.054 4.740 0.004 0.000 0.271 32 N C -0.873 174.662 175.510 0.042 0.000 1.245 32 N CA 0.376 53.464 53.050 0.063 0.000 0.940 32 N CB 0.548 39.062 38.487 0.045 0.000 1.175 32 N HN 0.305 nan 8.380 nan 0.000 0.483 33 V N 3.152 123.095 119.914 0.047 0.000 2.588 33 V HA 0.323 4.446 4.120 0.004 0.000 0.304 33 V C 1.344 177.427 176.094 -0.019 0.000 1.042 33 V CA -0.852 61.442 62.300 -0.010 0.000 0.877 33 V CB 2.172 33.960 31.823 -0.059 0.000 0.996 33 V HN 0.621 nan 8.190 nan 0.000 0.425 34 R N 2.827 123.311 120.500 -0.027 0.000 2.100 34 R HA 0.231 4.573 4.340 0.004 0.000 0.220 34 R C 0.644 176.909 176.300 -0.059 0.000 1.091 34 R CA 0.368 56.449 56.100 -0.031 0.000 0.986 34 R CB 0.519 30.801 30.300 -0.030 0.000 0.888 34 R HN 0.651 nan 8.270 nan 0.000 0.444 35 Q N 0.346 120.104 119.800 -0.071 0.000 2.578 35 Q HA 0.401 4.743 4.340 0.004 0.000 0.284 35 Q C -1.859 174.105 176.000 -0.059 0.000 0.960 35 Q CA -0.670 55.078 55.803 -0.092 0.000 0.809 35 Q CB 2.573 31.214 28.738 -0.161 0.000 1.462 35 Q HN 0.045 nan 8.270 nan 0.000 0.392 36 V N 0.444 120.288 119.914 -0.116 0.000 3.156 36 V HA 0.651 4.774 4.120 0.004 0.000 0.310 36 V C -1.455 174.601 176.094 -0.062 0.000 1.234 36 V CA -0.855 61.346 62.300 -0.165 0.000 1.065 36 V CB 2.396 33.909 31.823 -0.516 0.000 1.088 36 V HN 0.807 nan 8.190 nan 0.000 0.451 37 D N 0.539 120.897 120.400 -0.071 0.000 2.855 37 D HA 0.628 5.270 4.640 0.004 0.000 0.241 37 D C -1.404 174.887 176.300 -0.014 0.000 1.277 37 D CA -0.104 53.892 54.000 -0.007 0.000 0.918 37 D CB 2.613 43.429 40.800 0.027 0.000 1.462 37 D HN 0.265 nan 8.370 nan 0.000 0.559 38 V N 2.686 122.614 119.914 0.023 0.000 2.789 38 V HA 0.391 4.514 4.120 0.004 0.000 0.311 38 V C -2.462 173.666 176.094 0.057 0.000 1.073 38 V CA -1.920 60.393 62.300 0.022 0.000 0.921 38 V CB 2.841 34.666 31.823 0.003 0.000 1.009 38 V HN 0.297 nan 8.190 nan 0.000 0.426 39 P HA 0.256 nan 4.420 nan 0.000 0.280 39 P C -0.436 176.893 177.300 0.048 0.000 1.300 39 P CA 0.267 63.406 63.100 0.065 0.000 0.785 39 P CB 0.616 32.365 31.700 0.081 0.000 0.874 40 T N 1.596 116.184 114.554 0.058 0.000 2.948 40 T HA 0.139 4.491 4.350 0.004 0.000 0.285 40 T C 0.761 175.483 174.700 0.037 0.000 1.019 40 T CA -0.583 61.536 62.100 0.031 0.000 1.013 40 T CB 0.663 69.553 68.868 0.037 0.000 1.117 40 T HN 0.171 nan 8.240 nan 0.000 0.533 41 Q N 1.490 121.301 119.800 0.018 0.000 2.362 41 Q HA 0.127 4.469 4.340 0.004 0.000 0.215 41 Q C -0.371 175.651 176.000 0.037 0.000 0.944 41 Q CA 0.441 56.258 55.803 0.024 0.000 0.964 41 Q CB -0.296 28.449 28.738 0.011 0.000 0.998 41 Q HN 0.633 nan 8.270 nan 0.000 0.488 42 T N -0.572 114.016 114.554 0.057 0.000 3.446 42 T HA 0.353 4.705 4.350 0.004 0.000 0.274 42 T C 0.190 174.946 174.700 0.092 0.000 0.834 42 T CA 0.001 62.145 62.100 0.073 0.000 1.479 42 T CB 0.795 69.716 68.868 0.088 0.000 0.880 42 T HN 0.503 nan 8.240 nan 0.000 0.567 43 G N 2.433 111.275 108.800 0.070 0.000 2.550 43 G HA2 0.109 4.071 3.960 0.004 0.000 0.277 43 G HA3 0.109 4.071 3.960 0.004 0.000 0.277 43 G C 0.194 175.144 174.900 0.083 0.000 1.190 43 G CA 0.147 45.286 45.100 0.065 0.000 0.971 43 G HN 1.310 nan 8.290 nan 0.000 0.559 44 A N -1.121 121.747 122.820 0.080 0.000 2.263 44 A HA 0.886 5.209 4.320 0.004 0.000 0.318 44 A C -0.649 177.033 177.584 0.165 0.000 1.111 44 A CA 0.370 52.466 52.037 0.098 0.000 0.901 44 A CB 1.480 20.513 19.000 0.054 0.000 1.280 44 A HN 1.964 nan 8.150 nan 0.000 0.503 45 F N 0.155 120.092 119.950 -0.021 0.000 3.508 45 F HA 0.430 4.960 4.527 0.005 0.000 0.414 45 F C 0.735 176.491 175.800 -0.073 0.000 1.119 45 F CA -0.149 57.825 58.000 -0.042 0.000 1.383 45 F CB 0.222 39.192 39.000 -0.051 0.000 2.460 45 F HN 0.944 nan 8.300 nan 0.000 0.737 46 G N 2.559 111.348 108.800 -0.019 0.000 2.785 46 G HA2 0.314 4.277 3.960 0.004 0.000 0.256 46 G HA3 0.314 4.277 3.960 0.004 0.000 0.256 46 G C -0.766 174.141 174.900 0.012 0.000 1.248 46 G CA -0.162 44.932 45.100 -0.010 0.000 0.914 46 G HN 0.387 nan 8.290 nan 0.000 0.580 47 I N -0.179 120.378 120.570 -0.022 0.000 2.493 47 I HA 0.205 4.377 4.170 0.004 0.000 0.279 47 I C -0.067 176.062 176.117 0.019 0.000 1.045 47 I CA -0.392 60.888 61.300 -0.033 0.000 1.106 47 I CB 1.547 39.514 38.000 -0.054 0.000 1.216 47 I HN 0.273 nan 8.210 nan 0.000 0.459 48 L N 4.953 126.272 121.223 0.160 0.000 2.540 48 L HA 0.156 4.498 4.340 0.004 0.000 0.276 48 L C 1.650 178.578 176.870 0.097 0.000 1.212 48 L CA 0.589 55.526 54.840 0.162 0.000 0.893 48 L CB 0.931 43.140 42.059 0.250 0.000 1.138 48 L HN 0.800 nan 8.230 nan 0.000 0.491 49 A N 4.418 127.256 122.820 0.031 0.000 2.292 49 A HA 0.320 4.643 4.320 0.004 0.000 0.209 49 A C 0.941 178.548 177.584 0.037 0.000 1.209 49 A CA 1.150 53.198 52.037 0.019 0.000 0.746 49 A CB -0.857 18.139 19.000 -0.007 0.000 0.764 49 A HN 1.022 nan 8.150 nan 0.000 0.492 50 A N -0.809 122.047 122.820 0.060 0.000 3.024 50 A HA 0.401 4.724 4.320 0.004 0.000 0.251 50 A C -0.322 177.305 177.584 0.072 0.000 1.267 50 A CA -0.511 51.559 52.037 0.056 0.000 1.050 50 A CB -0.332 18.680 19.000 0.021 0.000 1.400 50 A HN 0.459 nan 8.150 nan 0.000 0.756 51 H N 0.748 119.837 119.070 0.031 0.000 2.509 51 H HA 0.568 5.126 4.556 0.003 0.000 0.359 51 H C 0.559 175.919 175.328 0.054 0.000 1.253 51 H CA 0.878 56.955 56.048 0.048 0.000 1.373 51 H CB 1.903 31.717 29.762 0.085 0.000 1.555 51 H HN 0.677 nan 8.280 nan 0.000 0.586 52 V N 1.323 121.173 119.914 -0.107 0.000 2.811 52 V HA 0.232 4.355 4.120 0.004 0.000 0.302 52 V C -2.474 173.774 176.094 0.257 0.000 1.063 52 V CA -1.595 60.741 62.300 0.061 0.000 1.088 52 V CB 0.130 31.935 31.823 -0.030 0.000 0.982 52 V HN 0.606 nan 8.190 nan 0.000 0.485 53 P HA 0.387 nan 4.420 nan 0.000 0.267 53 P C -0.362 177.000 177.300 0.104 0.000 1.209 53 P CA 0.501 63.667 63.100 0.110 0.000 0.763 53 P CB 0.487 32.226 31.700 0.065 0.000 0.816 54 T N 2.758 117.354 114.554 0.069 0.000 2.802 54 T HA 0.567 4.919 4.350 0.004 0.000 0.311 54 T C -1.029 173.639 174.700 -0.052 0.000 1.405 54 T CA -0.593 61.516 62.100 0.015 0.000 1.016 54 T CB 0.977 69.860 68.868 0.025 0.000 1.352 54 T HN 0.096 nan 8.240 nan 0.000 0.498 55 L N 1.903 123.084 121.223 -0.070 0.000 2.457 55 L HA 0.535 4.878 4.340 0.004 0.000 0.266 55 L C -0.793 176.017 176.870 -0.101 0.000 0.979 55 L CA -0.585 54.208 54.840 -0.079 0.000 0.857 55 L CB 1.760 43.796 42.059 -0.038 0.000 1.213 55 L HN 0.557 nan 8.230 nan 0.000 0.418 56 Q N 1.272 120.984 119.800 -0.147 0.000 2.421 56 Q HA 0.620 4.962 4.340 0.004 0.000 0.280 56 Q C -0.282 175.657 176.000 -0.101 0.000 1.085 56 Q CA -0.849 54.873 55.803 -0.135 0.000 0.807 56 Q CB 3.404 32.013 28.738 -0.215 0.000 1.405 56 Q HN 0.373 nan 8.270 nan 0.000 0.419 57 V N -0.015 119.862 119.914 -0.062 0.000 4.057 57 V HA 0.418 4.540 4.120 0.004 0.000 0.264 57 V C 0.155 176.230 176.094 -0.032 0.000 0.923 57 V CA -0.554 61.724 62.300 -0.036 0.000 0.799 57 V CB -0.085 31.727 31.823 -0.019 0.000 1.166 57 V HN 0.565 nan 8.190 nan 0.000 0.375 58 L N 0.395 121.611 121.223 -0.011 0.000 2.393 58 L HA 0.631 4.974 4.340 0.004 0.000 0.260 58 L C -0.539 176.338 176.870 0.011 0.000 1.002 58 L CA -0.600 54.240 54.840 -0.000 0.000 0.818 58 L CB 2.192 44.254 42.059 0.005 0.000 1.369 58 L HN 0.667 nan 8.230 nan 0.000 0.412 59 R N 2.616 123.131 120.500 0.025 0.000 2.532 59 R HA 0.504 4.847 4.340 0.004 0.000 0.297 59 R C -2.779 173.556 176.300 0.058 0.000 0.984 59 R CA -1.592 54.530 56.100 0.036 0.000 0.884 59 R CB 2.245 32.568 30.300 0.039 0.000 1.182 59 R HN 0.207 nan 8.270 nan 0.000 0.442 60 P HA 0.021 nan 4.420 nan 0.000 0.259 60 P C -0.488 176.936 177.300 0.206 0.000 1.155 60 P CA 0.828 63.993 63.100 0.109 0.000 0.759 60 P CB 0.551 32.325 31.700 0.124 0.000 0.753 61 G N 1.431 110.441 108.800 0.350 0.000 2.322 61 G HA2 0.331 4.293 3.960 0.004 0.000 0.295 61 G HA3 0.331 4.293 3.960 0.004 0.000 0.295 61 G C -1.520 173.693 174.900 0.522 0.000 1.369 61 G CA -0.884 44.451 45.100 0.392 0.000 0.821 61 G HN 0.431 nan 8.290 nan 0.000 0.536 62 L N -0.877 120.533 121.223 0.312 0.000 2.488 62 L HA 0.822 5.164 4.340 0.004 0.000 0.249 62 L C 0.000 176.973 176.870 0.172 0.000 1.151 62 L CA -0.911 54.100 54.840 0.286 0.000 0.806 62 L CB 1.500 43.605 42.059 0.078 0.000 1.261 62 L HN 0.380 nan 8.230 nan 0.000 0.484 63 V N 0.606 120.603 119.914 0.138 0.000 2.969 63 V HA 0.484 4.606 4.120 0.004 0.000 0.304 63 V C -0.943 175.199 176.094 0.080 0.000 1.192 63 V CA -0.568 61.770 62.300 0.063 0.000 0.962 63 V CB 2.545 34.359 31.823 -0.015 0.000 1.045 63 V HN 0.371 nan 8.190 nan 0.000 0.428 64 V N 3.789 123.712 119.914 0.014 0.000 2.925 64 V HA 0.705 4.827 4.120 0.004 0.000 0.311 64 V C -0.918 175.114 176.094 -0.103 0.000 1.104 64 V CA -0.476 61.817 62.300 -0.012 0.000 0.954 64 V CB 2.701 34.461 31.823 -0.105 0.000 1.022 64 V HN 0.677 nan 8.190 nan 0.000 0.427 65 V N 3.009 122.859 119.914 -0.107 0.000 2.715 65 V HA 0.561 4.684 4.120 0.004 0.000 0.310 65 V C -0.607 175.312 176.094 -0.292 0.000 1.054 65 V CA -0.852 61.327 62.300 -0.201 0.000 0.928 65 V CB 1.928 33.633 31.823 -0.197 0.000 1.007 65 V HN 0.830 nan 8.190 nan 0.000 0.437 66 H N 2.478 121.464 119.070 -0.140 0.000 2.641 66 H HA 0.591 5.149 4.556 0.003 0.000 0.295 66 H C 0.446 175.711 175.328 -0.105 0.000 1.070 66 H CA -0.005 55.984 56.048 -0.098 0.000 1.257 66 H CB 1.618 31.328 29.762 -0.086 0.000 1.393 66 H HN 0.901 nan 8.280 nan 0.000 0.464 67 A N 2.494 125.306 122.820 -0.013 0.000 2.307 67 A HA -0.026 4.296 4.320 0.004 0.000 0.271 67 A C 1.433 179.014 177.584 -0.006 0.000 1.188 67 A CA 0.050 52.064 52.037 -0.039 0.000 0.810 67 A CB 0.338 19.324 19.000 -0.023 0.000 1.123 67 A HN 0.752 nan 8.150 nan 0.000 0.509 68 E N -1.221 118.976 120.200 -0.005 0.000 2.452 68 E HA -0.032 4.321 4.350 0.004 0.000 0.197 68 E C 0.568 177.178 176.600 0.018 0.000 1.022 68 E CA 1.167 57.573 56.400 0.010 0.000 0.890 68 E CB 0.176 29.886 29.700 0.017 0.000 0.918 68 E HN 0.665 nan 8.360 nan 0.000 0.496 69 D N -1.450 118.962 120.400 0.020 0.000 2.469 69 D HA 0.164 4.806 4.640 0.004 0.000 0.213 69 D C 1.159 177.472 176.300 0.022 0.000 1.135 69 D CA 0.531 54.545 54.000 0.023 0.000 0.834 69 D CB 0.336 41.153 40.800 0.029 0.000 1.009 69 D HN 0.203 nan 8.370 nan 0.000 0.507 70 G N 0.166 108.979 108.800 0.022 0.000 2.144 70 G HA2 -0.217 3.745 3.960 0.004 0.000 0.218 70 G HA3 -0.217 3.745 3.960 0.004 0.000 0.218 70 G C 0.223 175.133 174.900 0.016 0.000 0.988 70 G CA 0.155 45.272 45.100 0.027 0.000 0.659 70 G HN 0.401 nan 8.290 nan 0.000 0.522 71 T N 1.241 115.800 114.554 0.008 0.000 2.897 71 T HA 0.554 4.906 4.350 0.004 0.000 0.294 71 T C 0.186 174.865 174.700 -0.035 0.000 1.004 71 T CA 0.757 62.858 62.100 0.001 0.000 1.106 71 T CB 1.513 70.398 68.868 0.029 0.000 0.949 71 T HN 0.172 nan 8.240 nan 0.000 0.520 72 T N 2.796 117.317 114.554 -0.055 0.000 3.077 72 T HA 0.386 4.738 4.350 0.004 0.000 0.359 72 T C -0.135 174.508 174.700 -0.096 0.000 1.108 72 T CA -0.774 61.260 62.100 -0.111 0.000 1.170 72 T CB 0.399 69.156 68.868 -0.184 0.000 1.045 72 T HN 0.671 nan 8.240 nan 0.000 0.505 73 S N 3.009 118.662 115.700 -0.078 0.000 2.525 73 S HA 0.621 5.093 4.470 0.004 0.000 0.290 73 S C -0.230 174.130 174.600 -0.400 0.000 1.152 73 S CA -1.047 57.029 58.200 -0.207 0.000 1.072 73 S CB 1.316 64.397 63.200 -0.197 0.000 1.027 73 S HN 0.457 nan 8.310 nan 0.000 0.500 74 K N 1.547 121.695 120.400 -0.421 0.000 2.144 74 K HA 0.480 4.803 4.320 0.004 0.000 0.270 74 K C -1.122 175.118 176.600 -0.600 0.000 1.005 74 K CA -0.326 55.753 56.287 -0.347 0.000 0.932 74 K CB 0.619 33.012 32.500 -0.179 0.000 1.021 74 K HN 0.695 nan 8.250 nan 0.000 0.462 75 Y N 0.111 120.405 120.300 -0.010 0.000 2.876 75 Y HA 0.559 5.111 4.550 0.004 0.000 0.317 75 Y C -0.804 175.183 175.900 0.145 0.000 1.369 75 Y CA -1.098 57.007 58.100 0.009 0.000 1.101 75 Y CB 1.453 39.875 38.460 -0.063 0.000 1.346 75 Y HN 0.511 nan 8.280 nan 0.000 0.505 76 F N 0.343 120.388 119.950 0.159 0.000 2.628 76 F HA 0.716 5.246 4.527 0.004 0.000 0.309 76 F C -2.058 173.825 175.800 0.139 0.000 1.108 76 F CA -0.822 57.240 58.000 0.103 0.000 0.971 76 F CB 1.240 40.284 39.000 0.072 0.000 1.279 76 F HN 0.208 nan 8.300 nan 0.000 0.441 77 V N 4.219 123.886 119.914 -0.413 0.000 2.769 77 V HA 0.279 4.401 4.120 0.004 0.000 0.312 77 V C 0.313 175.996 176.094 -0.686 0.000 1.061 77 V CA 0.215 62.273 62.300 -0.403 0.000 0.931 77 V CB 1.902 33.678 31.823 -0.078 0.000 1.010 77 V HN 0.918 nan 8.190 nan 0.000 0.433 78 S N 1.678 117.132 115.700 -0.410 0.000 2.371 78 S HA 0.148 4.621 4.470 0.004 0.000 0.219 78 S C 0.461 174.995 174.600 -0.110 0.000 1.040 78 S CA 0.562 58.598 58.200 -0.273 0.000 0.958 78 S CB 0.217 63.318 63.200 -0.164 0.000 0.860 78 S HN 1.603 nan 8.310 nan 0.000 0.487 79 S N -0.772 114.889 115.700 -0.065 0.000 2.400 79 S HA 0.573 5.045 4.470 0.004 0.000 0.329 79 S C -0.432 174.166 174.600 -0.004 0.000 0.795 79 S CA -0.719 57.468 58.200 -0.021 0.000 0.823 79 S CB 0.346 63.538 63.200 -0.012 0.000 1.155 79 S HN 1.064 nan 8.310 nan 0.000 0.473 80 G N 1.477 110.284 108.800 0.012 0.000 2.976 80 G HA2 0.845 4.808 3.960 0.004 0.000 0.276 80 G HA3 0.845 4.808 3.960 0.004 0.000 0.276 80 G C -0.791 174.122 174.900 0.021 0.000 1.207 80 G CA -0.167 44.947 45.100 0.024 0.000 0.803 80 G HN 1.768 nan 8.290 nan 0.000 0.572 81 S N -1.257 114.462 115.700 0.031 0.000 2.473 81 S HA 0.693 5.165 4.470 0.004 0.000 0.307 81 S C -0.911 173.711 174.600 0.035 0.000 1.094 81 S CA -0.724 57.487 58.200 0.019 0.000 1.070 81 S CB 1.731 64.937 63.200 0.010 0.000 1.019 81 S HN 1.260 nan 8.310 nan 0.000 0.480 82 V N 2.682 122.600 119.914 0.007 0.000 2.628 82 V HA 0.807 4.929 4.120 0.004 0.000 0.306 82 V C -0.912 175.173 176.094 -0.016 0.000 1.045 82 V CA 0.019 62.325 62.300 0.011 0.000 0.905 82 V CB 2.090 33.897 31.823 -0.028 0.000 0.997 82 V HN 1.130 nan 8.190 nan 0.000 0.436 83 T N 5.484 120.046 114.554 0.013 0.000 3.170 83 T HA 0.311 4.663 4.350 0.004 0.000 0.315 83 T C -0.790 173.924 174.700 0.024 0.000 0.967 83 T CA -0.346 61.756 62.100 0.003 0.000 1.024 83 T CB 1.212 70.087 68.868 0.013 0.000 1.018 83 T HN 0.894 nan 8.240 nan 0.000 0.449 84 V N 2.318 122.235 119.914 0.005 0.000 2.339 84 V HA 0.569 4.692 4.120 0.004 0.000 0.261 84 V C 0.280 176.401 176.094 0.045 0.000 1.058 84 V CA -0.954 61.367 62.300 0.035 0.000 0.897 84 V CB 0.117 31.958 31.823 0.030 0.000 1.052 84 V HN 0.588 nan 8.190 nan 0.000 0.480 85 N N 3.308 122.039 118.700 0.051 0.000 2.503 85 N HA 0.510 5.252 4.740 0.004 0.000 0.267 85 N C 1.385 176.925 175.510 0.050 0.000 1.214 85 N CA 0.428 53.505 53.050 0.044 0.000 0.959 85 N CB 1.794 40.304 38.487 0.039 0.000 1.142 85 N HN 0.790 nan 8.380 nan 0.000 0.455 86 A N 1.994 124.839 122.820 0.042 0.000 1.873 86 A HA -0.253 4.069 4.320 0.004 0.000 0.219 86 A C 0.810 178.420 177.584 0.043 0.000 1.269 86 A CA 2.183 54.245 52.037 0.041 0.000 0.671 86 A CB -1.221 17.797 19.000 0.031 0.000 0.842 86 A HN 0.871 nan 8.150 nan 0.000 0.460 87 D N -0.305 120.118 120.400 0.038 0.000 2.169 87 D HA 0.117 4.760 4.640 0.004 0.000 0.253 87 D C 0.049 176.378 176.300 0.047 0.000 1.257 87 D CA 0.403 54.426 54.000 0.037 0.000 0.976 87 D CB -0.515 40.304 40.800 0.032 0.000 1.195 87 D HN 0.081 nan 8.370 nan 0.000 0.534 88 S N -1.041 114.687 115.700 0.046 0.000 3.965 88 S HA 0.410 4.882 4.470 0.004 0.000 0.195 88 S C -0.430 174.209 174.600 0.065 0.000 1.449 88 S CA -0.568 57.664 58.200 0.054 0.000 0.965 88 S CB -1.094 62.134 63.200 0.046 0.000 1.459 88 S HN 0.590 nan 8.310 nan 0.000 0.476 89 S N 0.272 116.016 115.700 0.073 0.000 2.614 89 S HA 0.725 5.197 4.470 0.004 0.000 0.275 89 S C -0.936 173.726 174.600 0.103 0.000 1.161 89 S CA -0.691 57.560 58.200 0.086 0.000 0.969 89 S CB 1.206 64.442 63.200 0.061 0.000 1.059 89 S HN 0.100 nan 8.310 nan 0.000 0.482 90 V N 3.770 123.779 119.914 0.159 0.000 2.888 90 V HA 0.749 4.872 4.120 0.004 0.000 0.309 90 V C -1.164 175.100 176.094 0.285 0.000 1.114 90 V CA -0.641 61.774 62.300 0.192 0.000 0.940 90 V CB 1.976 33.909 31.823 0.184 0.000 1.021 90 V HN 1.036 nan 8.190 nan 0.000 0.426 91 Q N 3.659 123.582 119.800 0.205 0.000 2.456 91 Q HA 0.769 5.112 4.340 0.004 0.000 0.283 91 Q C -1.973 174.155 176.000 0.213 0.000 1.084 91 Q CA -0.986 54.907 55.803 0.149 0.000 0.801 91 Q CB 3.160 31.915 28.738 0.027 0.000 1.434 91 Q HN 0.557 nan 8.270 nan 0.000 0.419 92 L N 1.512 122.896 121.223 0.269 0.000 2.356 92 L HA 0.502 4.845 4.340 0.004 0.000 0.277 92 L C -1.523 175.542 176.870 0.326 0.000 0.996 92 L CA -0.638 54.401 54.840 0.332 0.000 0.822 92 L CB 1.557 43.862 42.059 0.410 0.000 1.256 92 L HN 0.696 nan 8.230 nan 0.000 0.413 93 L N 5.868 127.202 121.223 0.186 0.000 2.313 93 L HA 0.678 5.020 4.340 0.004 0.000 0.273 93 L C 0.116 177.047 176.870 0.102 0.000 1.028 93 L CA -0.557 54.340 54.840 0.096 0.000 0.871 93 L CB 1.137 43.217 42.059 0.034 0.000 1.242 93 L HN 0.758 nan 8.230 nan 0.000 0.434 94 A N 1.627 124.525 122.820 0.131 0.000 2.304 94 A HA 0.303 4.625 4.320 0.004 0.000 0.301 94 A C 1.005 178.606 177.584 0.028 0.000 1.132 94 A CA -0.409 51.701 52.037 0.121 0.000 0.819 94 A CB 1.094 20.248 19.000 0.256 0.000 1.094 94 A HN 0.811 nan 8.150 nan 0.000 0.492 95 E N 0.976 121.183 120.200 0.011 0.000 2.152 95 E HA -0.049 4.303 4.350 0.004 0.000 0.192 95 E C 0.143 176.734 176.600 -0.015 0.000 0.983 95 E CA 1.348 57.741 56.400 -0.012 0.000 0.818 95 E CB 0.179 29.869 29.700 -0.016 0.000 0.758 95 E HN 0.657 nan 8.360 nan 0.000 0.467 96 E N -1.464 118.732 120.200 -0.007 0.000 2.430 96 E HA 0.569 4.921 4.350 0.004 0.000 0.279 96 E C -1.623 175.013 176.600 0.059 0.000 1.003 96 E CA -0.505 55.900 56.400 0.009 0.000 0.801 96 E CB 1.877 31.570 29.700 -0.012 0.000 1.313 96 E HN 0.010 nan 8.360 nan 0.000 0.459 97 A N 1.006 123.922 122.820 0.160 0.000 2.741 97 A HA 0.421 4.743 4.320 0.004 0.000 0.298 97 A C -0.596 177.196 177.584 0.347 0.000 1.153 97 A CA -0.618 51.605 52.037 0.310 0.000 0.816 97 A CB 0.086 19.470 19.000 0.641 0.000 1.396 97 A HN 0.309 nan 8.150 nan 0.000 0.407 98 V N 0.746 120.812 119.914 0.252 0.000 2.509 98 V HA 0.958 5.080 4.120 0.004 0.000 0.284 98 V C 0.109 176.330 176.094 0.212 0.000 1.047 98 V CA 0.535 62.987 62.300 0.253 0.000 0.952 98 V CB 0.881 32.861 31.823 0.261 0.000 0.988 98 V HN 1.561 nan 8.190 nan 0.000 0.469 99 T N 1.528 116.165 114.554 0.138 0.000 2.762 99 T HA 0.638 4.991 4.350 0.004 0.000 0.301 99 T C 0.293 175.005 174.700 0.019 0.000 1.299 99 T CA 0.079 62.203 62.100 0.041 0.000 1.005 99 T CB 1.383 70.252 68.868 0.003 0.000 1.377 99 T HN 1.246 nan 8.240 nan 0.000 0.504 100 L N -0.714 120.477 121.223 -0.053 0.000 3.153 100 L HA -0.258 4.084 4.340 0.004 0.000 0.369 100 L C 1.152 178.013 176.870 -0.015 0.000 3.110 100 L CA 2.130 56.951 54.840 -0.032 0.000 2.423 100 L CB -1.517 40.550 42.059 0.013 0.000 2.474 100 L HN 0.993 nan 8.230 nan 0.000 0.797 101 D N -2.623 117.784 120.400 0.011 0.000 1.943 101 D HA 0.039 4.681 4.640 0.004 0.000 0.555 101 D C 1.631 177.947 176.300 0.027 0.000 0.861 101 D CA 0.697 54.704 54.000 0.012 0.000 1.048 101 D CB -0.229 40.578 40.800 0.012 0.000 1.518 101 D HN 0.368 nan 8.370 nan 0.000 0.494 102 M N 0.447 120.076 119.600 0.047 0.000 2.192 102 M HA -0.055 4.428 4.480 0.004 0.000 0.259 102 M C 0.552 176.885 176.300 0.055 0.000 1.071 102 M CA 1.059 56.393 55.300 0.057 0.000 1.082 102 M CB -0.885 31.762 32.600 0.079 0.000 1.373 102 M HN -0.062 nan 8.290 nan 0.000 0.408 103 L N 2.681 123.938 121.223 0.057 0.000 2.500 103 L HA 0.014 4.357 4.340 0.004 0.000 0.272 103 L C -0.203 176.679 176.870 0.020 0.000 1.149 103 L CA 0.044 54.911 54.840 0.044 0.000 0.897 103 L CB -0.087 41.990 42.059 0.031 0.000 1.178 103 L HN 0.137 nan 8.230 nan 0.000 0.473 104 D N 5.287 125.698 120.400 0.019 0.000 2.564 104 D HA 0.376 5.018 4.640 0.004 0.000 0.226 104 D C 0.540 176.841 176.300 0.001 0.000 1.149 104 D CA -0.200 53.807 54.000 0.010 0.000 0.994 104 D CB 0.180 40.989 40.800 0.014 0.000 1.029 104 D HN 0.324 nan 8.370 nan 0.000 0.517 105 L N 0.676 121.894 121.223 -0.008 0.000 6.991 105 L HA -0.308 4.034 4.340 0.004 0.000 0.084 105 L C 1.757 178.618 176.870 -0.015 0.000 1.353 105 L CA 0.897 55.727 54.840 -0.016 0.000 1.687 105 L CB -0.622 41.429 42.059 -0.013 0.000 2.662 105 L HN 0.508 nan 8.230 nan 0.000 1.067 106 G N -0.787 108.003 108.800 -0.016 0.000 2.959 106 G HA2 0.123 4.086 3.960 0.004 0.000 0.203 106 G HA3 0.123 4.086 3.960 0.004 0.000 0.203 106 G C 1.235 176.132 174.900 -0.005 0.000 1.176 106 G CA 0.789 45.881 45.100 -0.014 0.000 0.860 106 G HN 0.915 nan 8.290 nan 0.000 0.507 107 A N 0.176 122.996 122.820 -0.001 0.000 2.084 107 A HA 0.190 4.512 4.320 0.004 0.000 0.221 107 A C 2.421 180.011 177.584 0.010 0.000 1.161 107 A CA 2.082 54.123 52.037 0.006 0.000 0.653 107 A CB -0.105 18.901 19.000 0.010 0.000 0.802 107 A HN 0.849 nan 8.150 nan 0.000 0.457 108 A N -1.420 121.406 122.820 0.011 0.000 2.431 108 A HA 0.303 4.626 4.320 0.004 0.000 0.239 108 A C 1.505 179.097 177.584 0.012 0.000 1.230 108 A CA 0.359 52.406 52.037 0.017 0.000 0.928 108 A CB -0.013 19.005 19.000 0.030 0.000 1.006 108 A HN 0.417 nan 8.150 nan 0.000 0.520 109 K N 0.255 120.657 120.400 0.003 0.000 2.519 109 K HA 0.019 4.341 4.320 0.004 0.000 0.196 109 K C 1.766 178.369 176.600 0.004 0.000 1.041 109 K CA 0.809 57.096 56.287 -0.000 0.000 0.954 109 K CB -0.088 32.408 32.500 -0.008 0.000 0.774 109 K HN 0.468 nan 8.250 nan 0.000 0.480 110 A N 1.311 124.135 122.820 0.007 0.000 1.943 110 A HA -0.057 4.265 4.320 0.004 0.000 0.213 110 A C 1.501 179.092 177.584 0.012 0.000 1.181 110 A CA 0.671 52.713 52.037 0.008 0.000 0.653 110 A CB -0.091 18.913 19.000 0.008 0.000 0.833 110 A HN 0.194 nan 8.150 nan 0.000 0.451 111 N N 0.353 119.062 118.700 0.016 0.000 2.519 111 N HA -0.125 4.617 4.740 0.004 0.000 0.186 111 N C 1.459 176.981 175.510 0.020 0.000 1.062 111 N CA 1.008 54.069 53.050 0.020 0.000 0.910 111 N CB -0.530 37.973 38.487 0.027 0.000 0.958 111 N HN 0.610 nan 8.380 nan 0.000 0.445 112 L N 0.643 121.876 121.223 0.017 0.000 2.141 112 L HA -0.084 4.258 4.340 0.004 0.000 0.209 112 L C 1.890 178.767 176.870 0.013 0.000 1.094 112 L CA 1.350 56.200 54.840 0.016 0.000 0.763 112 L CB 0.038 42.104 42.059 0.011 0.000 0.908 112 L HN 0.083 nan 8.230 nan 0.000 0.437 113 E N -0.092 120.115 120.200 0.011 0.000 2.042 113 E HA -0.155 4.197 4.350 0.004 0.000 0.189 113 E C 1.375 177.982 176.600 0.010 0.000 0.974 113 E CA 0.636 57.042 56.400 0.009 0.000 0.806 113 E CB 0.008 29.712 29.700 0.007 0.000 0.769 113 E HN 0.351 nan 8.360 nan 0.000 0.451 114 K N 0.315 120.722 120.400 0.011 0.000 2.795 114 K HA -0.015 4.308 4.320 0.004 0.000 0.223 114 K C 0.697 177.305 176.600 0.013 0.000 0.965 114 K CA 0.137 56.431 56.287 0.012 0.000 1.092 114 K CB 0.174 32.681 32.500 0.012 0.000 0.900 114 K HN 0.084 nan 8.250 nan 0.000 0.483 115 A N -0.231 122.597 122.820 0.014 0.000 1.935 115 A HA -0.012 4.310 4.320 0.004 0.000 0.202 115 A C 1.721 179.313 177.584 0.014 0.000 1.772 115 A CA -0.199 51.847 52.037 0.015 0.000 1.013 115 A CB 0.070 19.081 19.000 0.019 0.000 1.077 115 A HN 0.184 nan 8.150 nan 0.000 0.565 116 Q N 0.199 120.007 119.800 0.013 0.000 2.061 116 Q HA -0.155 4.188 4.340 0.004 0.000 0.204 116 Q C 2.284 178.290 176.000 0.009 0.000 0.984 116 Q CA 1.960 57.770 55.803 0.011 0.000 0.846 116 Q CB -0.332 28.412 28.738 0.010 0.000 0.902 116 Q HN 0.606 nan 8.270 nan 0.000 0.421 117 S N 0.676 116.381 115.700 0.009 0.000 2.365 117 S HA -0.287 4.185 4.470 0.004 0.000 0.225 117 S C 1.873 176.478 174.600 0.008 0.000 1.039 117 S CA 1.752 59.957 58.200 0.008 0.000 1.033 117 S CB -0.154 63.050 63.200 0.007 0.000 0.887 117 S HN 0.390 nan 8.310 nan 0.000 0.447 118 E N 0.158 120.364 120.200 0.009 0.000 2.110 118 E HA -0.126 4.226 4.350 0.004 0.000 0.193 118 E C 1.992 178.598 176.600 0.009 0.000 0.988 118 E CA 1.059 57.465 56.400 0.009 0.000 0.804 118 E CB -0.331 29.375 29.700 0.010 0.000 0.745 118 E HN 0.499 nan 8.360 nan 0.000 0.458 119 L N 0.681 121.909 121.223 0.009 0.000 2.085 119 L HA -0.283 4.059 4.340 0.004 0.000 0.218 119 L C 1.748 178.622 176.870 0.008 0.000 1.080 119 L CA 1.893 56.739 54.840 0.009 0.000 0.776 119 L CB -0.488 41.576 42.059 0.009 0.000 0.891 119 L HN 0.200 nan 8.230 nan 0.000 0.437 120 L N -0.650 120.577 121.223 0.007 0.000 2.023 120 L HA 0.012 4.354 4.340 0.004 0.000 0.205 120 L C 2.353 179.226 176.870 0.006 0.000 1.073 120 L CA 1.036 55.879 54.840 0.006 0.000 0.745 120 L CB -1.428 40.634 42.059 0.006 0.000 0.900 120 L HN 0.427 nan 8.230 nan 0.000 0.435 121 G N -0.055 108.749 108.800 0.006 0.000 3.079 121 G HA2 0.213 4.175 3.960 0.004 0.000 0.205 121 G HA3 0.213 4.175 3.960 0.004 0.000 0.205 121 G C 0.327 175.230 174.900 0.006 0.000 1.203 121 G CA 0.576 45.679 45.100 0.006 0.000 0.929 121 G HN 0.364 nan 8.290 nan 0.000 0.498 122 A N -0.408 122.416 122.820 0.006 0.000 2.679 122 A HA 0.695 5.018 4.320 0.004 0.000 0.288 122 A C 0.628 178.216 177.584 0.005 0.000 1.160 122 A CA 0.187 52.228 52.037 0.006 0.000 0.763 122 A CB 0.864 19.868 19.000 0.006 0.000 1.270 122 A HN 0.666 nan 8.150 nan 0.000 0.417 123 A N 1.706 124.529 122.820 0.005 0.000 2.261 123 A HA 0.293 4.616 4.320 0.004 0.000 0.208 123 A C 0.581 178.168 177.584 0.005 0.000 1.223 123 A CA 0.606 52.646 52.037 0.005 0.000 0.833 123 A CB -0.426 18.576 19.000 0.004 0.000 0.830 123 A HN 0.693 nan 8.150 nan 0.000 0.483 124 D N -1.301 119.102 120.400 0.005 0.000 2.453 124 D HA 0.321 4.963 4.640 0.004 0.000 0.282 124 D C 1.188 177.492 176.300 0.005 0.000 1.222 124 D CA -0.102 53.901 54.000 0.005 0.000 1.079 124 D CB 0.469 41.272 40.800 0.005 0.000 1.128 124 D HN 0.283 nan 8.370 nan 0.000 0.568 125 E N -1.172 119.031 120.200 0.005 0.000 2.502 125 E HA 0.170 4.522 4.350 0.004 0.000 0.206 125 E C 1.436 178.040 176.600 0.006 0.000 0.821 125 E CA 0.199 56.602 56.400 0.006 0.000 1.354 125 E CB 0.167 29.870 29.700 0.005 0.000 1.336 125 E HN 0.302 nan 8.360 nan 0.000 0.675 126 A N 0.891 123.714 122.820 0.005 0.000 1.827 126 A HA -0.113 4.209 4.320 0.004 0.000 0.215 126 A C 1.897 179.485 177.584 0.006 0.000 1.212 126 A CA 1.954 53.994 52.037 0.005 0.000 0.624 126 A CB -1.266 17.737 19.000 0.005 0.000 0.853 126 A HN 0.248 nan 8.150 nan 0.000 0.450 127 T N -0.222 114.335 114.554 0.006 0.000 3.802 127 T HA 0.252 4.604 4.350 0.004 0.000 0.243 127 T C 0.932 175.636 174.700 0.007 0.000 0.934 127 T CA 1.032 63.136 62.100 0.007 0.000 0.931 127 T CB -0.459 68.413 68.868 0.006 0.000 1.167 127 T HN 0.572 nan 8.240 nan 0.000 0.655 128 R N 0.054 120.559 120.500 0.008 0.000 3.749 128 R HA 0.424 4.766 4.340 0.004 0.000 0.142 128 R C 2.395 178.701 176.300 0.009 0.000 0.750 128 R CA 0.610 56.715 56.100 0.008 0.000 1.004 128 R CB -0.763 29.541 30.300 0.007 0.000 1.509 128 R HN 0.159 nan 8.270 nan 0.000 0.494 129 A N 1.614 124.439 122.820 0.009 0.000 1.903 129 A HA -0.264 4.059 4.320 0.004 0.000 0.219 129 A C 1.826 179.416 177.584 0.011 0.000 1.191 129 A CA 2.125 54.168 52.037 0.010 0.000 0.638 129 A CB -0.791 18.214 19.000 0.009 0.000 0.823 129 A HN 0.610 nan 8.150 nan 0.000 0.451 130 E N -0.565 119.641 120.200 0.010 0.000 2.070 130 E HA -0.213 4.140 4.350 0.004 0.000 0.197 130 E C 2.000 178.608 176.600 0.013 0.000 1.004 130 E CA 1.415 57.822 56.400 0.011 0.000 0.805 130 E CB -0.321 29.385 29.700 0.010 0.000 0.744 130 E HN 0.618 nan 8.360 nan 0.000 0.451 131 I N 1.138 121.716 120.570 0.013 0.000 2.099 131 I HA -0.281 3.892 4.170 0.004 0.000 0.239 131 I C 2.509 178.636 176.117 0.016 0.000 1.066 131 I CA 1.379 62.688 61.300 0.014 0.000 1.324 131 I CB -1.437 36.571 38.000 0.012 0.000 1.037 131 I HN 0.190 nan 8.210 nan 0.000 0.401 132 Q N 0.686 120.496 119.800 0.015 0.000 2.173 132 Q HA -0.217 4.125 4.340 0.004 0.000 0.208 132 Q C 2.319 178.332 176.000 0.020 0.000 0.989 132 Q CA 1.727 57.540 55.803 0.017 0.000 0.872 132 Q CB -0.386 28.361 28.738 0.015 0.000 0.909 132 Q HN 0.602 nan 8.270 nan 0.000 0.420 133 I N -0.251 120.331 120.570 0.020 0.000 2.118 133 I HA -0.325 3.847 4.170 0.004 0.000 0.241 133 I C 2.591 178.725 176.117 0.030 0.000 1.070 133 I CA 1.508 62.822 61.300 0.024 0.000 1.327 133 I CB -0.480 37.533 38.000 0.021 0.000 1.034 133 I HN 0.140 nan 8.210 nan 0.000 0.405 134 R N 1.137 121.653 120.500 0.028 0.000 2.159 134 R HA -0.145 4.197 4.340 0.004 0.000 0.237 134 R C 2.249 178.569 176.300 0.034 0.000 1.131 134 R CA 1.171 57.290 56.100 0.032 0.000 0.982 134 R CB -0.146 30.170 30.300 0.027 0.000 0.868 134 R HN 0.384 nan 8.270 nan 0.000 0.453 135 I N 0.152 120.739 120.570 0.029 0.000 2.090 135 I HA -0.281 3.892 4.170 0.004 0.000 0.236 135 I C 2.411 178.547 176.117 0.032 0.000 1.064 135 I CA 1.734 63.050 61.300 0.027 0.000 1.324 135 I CB -0.392 37.621 38.000 0.021 0.000 1.044 135 I HN 0.334 nan 8.210 nan 0.000 0.399 136 E N 0.970 121.190 120.200 0.033 0.000 2.153 136 E HA -0.217 4.135 4.350 0.004 0.000 0.194 136 E C 2.035 178.668 176.600 0.055 0.000 0.988 136 E CA 1.189 57.613 56.400 0.039 0.000 0.811 136 E CB 0.027 29.749 29.700 0.036 0.000 0.746 136 E HN 0.481 nan 8.360 nan 0.000 0.466 137 A N 1.698 124.554 122.820 0.060 0.000 1.844 137 A HA -0.285 4.037 4.320 0.004 0.000 0.214 137 A C 2.015 179.658 177.584 0.098 0.000 1.217 137 A CA 1.794 53.882 52.037 0.085 0.000 0.644 137 A CB -1.134 17.909 19.000 0.071 0.000 0.850 137 A HN 0.335 nan 8.150 nan 0.000 0.456 138 N N -0.349 118.398 118.700 0.078 0.000 2.069 138 N HA -0.251 4.491 4.740 0.004 0.000 0.196 138 N C 1.831 177.368 175.510 0.046 0.000 1.024 138 N CA 1.882 54.972 53.050 0.067 0.000 0.869 138 N CB -0.493 38.022 38.487 0.047 0.000 1.035 138 N HN 0.741 nan 8.380 nan 0.000 0.434 139 E N 0.753 120.975 120.200 0.036 0.000 2.033 139 E HA -0.196 4.156 4.350 0.004 0.000 0.199 139 E C 1.883 178.491 176.600 0.013 0.000 1.011 139 E CA 1.453 57.865 56.400 0.020 0.000 0.815 139 E CB -0.150 29.562 29.700 0.020 0.000 0.755 139 E HN 0.335 nan 8.360 nan 0.000 0.451 140 A N 1.488 124.327 122.820 0.032 0.000 1.997 140 A HA -0.220 4.103 4.320 0.004 0.000 0.221 140 A C 2.289 179.855 177.584 -0.031 0.000 1.172 140 A CA 1.459 53.511 52.037 0.027 0.000 0.645 140 A CB -0.852 18.197 19.000 0.081 0.000 0.813 140 A HN 0.458 nan 8.150 nan 0.000 0.454 141 L N -0.375 120.832 121.223 -0.026 0.000 2.079 141 L HA -0.182 4.160 4.340 0.004 0.000 0.210 141 L C 2.342 179.112 176.870 -0.166 0.000 1.081 141 L CA 1.311 56.059 54.840 -0.153 0.000 0.752 141 L CB -0.273 41.766 42.059 -0.033 0.000 0.896 141 L HN 0.282 nan 8.230 nan 0.000 0.433 142 V N -0.457 119.406 119.914 -0.084 0.000 2.794 142 V HA -0.249 3.873 4.120 0.004 0.000 0.260 142 V C 1.536 177.576 176.094 -0.091 0.000 1.103 142 V CA 1.227 63.483 62.300 -0.072 0.000 1.125 142 V CB -0.774 31.025 31.823 -0.040 0.000 0.702 142 V HN 0.337 nan 8.190 nan 0.000 0.494 143 K N 0.401 120.734 120.400 -0.112 0.000 3.225 143 K HA 0.365 4.687 4.320 0.004 0.000 0.282 143 K C 0.697 177.201 176.600 -0.160 0.000 1.060 143 K CA 0.570 56.790 56.287 -0.111 0.000 1.186 143 K CB -0.121 32.327 32.500 -0.088 0.000 1.214 143 K HN 0.512 nan 8.250 nan 0.000 0.428 144 A N -0.158 122.562 122.820 -0.167 0.000 2.336 144 A HA 0.491 4.813 4.320 0.004 0.000 0.212 144 A C 0.382 177.899 177.584 -0.111 0.000 2.317 144 A CA -0.113 51.818 52.037 -0.176 0.000 1.564 144 A CB 0.157 19.023 19.000 -0.225 0.000 1.096 144 A HN 0.223 nan 8.150 nan 0.000 0.441 145 L N 0.000 121.168 121.223 -0.092 0.000 2.949 145 L HA 0.000 4.342 4.340 0.004 0.000 0.249 145 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 145 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502