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 1d09_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.203 176.300 -0.161 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 T N 0.474 114.941 114.554 -0.145 0.000 2.341 2 T HA -0.137 4.213 4.350 -0.000 0.000 0.231 2 T C 0.537 174.855 174.700 -0.637 0.000 1.443 2 T CA 2.378 64.334 62.100 -0.239 0.000 1.212 2 T CB -0.298 68.555 68.868 -0.025 0.000 0.862 2 T HN 0.655 nan 8.240 nan 0.000 0.398 3 H N -1.119 117.968 119.070 0.028 0.000 2.954 3 H HA 0.559 5.115 4.556 -0.000 0.000 0.262 3 H C -1.446 173.895 175.328 0.021 0.000 1.515 3 H CA -0.747 55.317 56.048 0.026 0.000 1.179 3 H CB 1.140 30.921 29.762 0.031 0.000 1.888 3 H HN 0.459 nan 8.280 nan 0.000 0.645 4 D N -0.329 120.178 120.400 0.180 0.000 2.645 4 D HA 0.397 5.037 4.640 -0.000 0.000 0.228 4 D C -1.267 175.075 176.300 0.071 0.000 1.148 4 D CA -0.557 53.498 54.000 0.092 0.000 0.860 4 D CB 1.685 42.524 40.800 0.065 0.000 1.548 4 D HN 0.669 nan 8.370 nan 0.000 0.460 5 N N 2.536 121.264 118.700 0.047 0.000 5.483 5 N HA -0.092 4.648 4.740 -0.000 0.000 0.140 5 N C -1.611 173.915 175.510 0.027 0.000 1.065 5 N CA -0.481 52.587 53.050 0.031 0.000 1.677 5 N CB -0.343 38.158 38.487 0.024 0.000 1.543 5 N HN 0.574 nan 8.380 nan 0.000 0.961 6 K N 0.316 120.730 120.400 0.023 0.000 6.958 6 K HA -0.144 4.176 4.320 -0.000 0.000 0.778 6 K C -0.439 176.175 176.600 0.022 0.000 2.415 6 K CA 0.327 56.626 56.287 0.019 0.000 1.749 6 K CB -0.600 31.908 32.500 0.015 0.000 2.102 6 K HN 0.522 nan 8.250 nan 0.000 0.285 7 L N 2.804 124.038 121.223 0.020 0.000 2.472 7 L HA 0.474 4.814 4.340 -0.000 0.000 0.260 7 L C -0.060 176.821 176.870 0.019 0.000 1.209 7 L CA 0.487 55.339 54.840 0.020 0.000 0.817 7 L CB 0.541 42.610 42.059 0.016 0.000 1.106 7 L HN 0.692 nan 8.230 nan 0.000 0.479 8 Q N 2.464 122.277 119.800 0.021 0.000 2.617 8 Q HA 0.265 4.605 4.340 -0.000 0.000 0.270 8 Q C -1.835 174.178 176.000 0.022 0.000 0.967 8 Q CA -0.786 55.029 55.803 0.020 0.000 0.887 8 Q CB 0.679 29.430 28.738 0.022 0.000 1.516 8 Q HN 0.363 nan 8.270 nan 0.000 0.395 9 V N 2.025 121.951 119.914 0.020 0.000 2.614 9 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 9 V C 0.104 176.215 176.094 0.028 0.000 1.049 9 V CA 0.363 62.677 62.300 0.023 0.000 1.038 9 V CB 0.917 32.752 31.823 0.020 0.000 0.980 9 V HN 0.914 nan 8.190 nan 0.000 0.481 10 E N 2.776 122.996 120.200 0.034 0.000 2.931 10 E HA 0.522 4.872 4.350 -0.000 0.000 0.327 10 E C -0.796 175.833 176.600 0.048 0.000 1.078 10 E CA 0.170 56.593 56.400 0.039 0.000 0.974 10 E CB 0.514 30.236 29.700 0.038 0.000 1.338 10 E HN 0.919 nan 8.360 nan 0.000 0.395 11 A N 1.323 124.182 122.820 0.066 0.000 2.422 11 A HA 0.801 5.120 4.320 -0.000 0.000 0.302 11 A C -0.838 176.825 177.584 0.132 0.000 1.041 11 A CA -0.809 51.288 52.037 0.100 0.000 0.708 11 A CB 0.548 19.620 19.000 0.121 0.000 1.257 11 A HN 0.397 nan 8.150 nan 0.000 0.414 12 I N -0.548 120.073 120.570 0.085 0.000 2.693 12 I HA 0.681 4.851 4.170 -0.000 0.000 0.303 12 I C 0.772 176.705 176.117 -0.307 0.000 1.025 12 I CA -0.816 60.473 61.300 -0.018 0.000 1.086 12 I CB 1.599 39.569 38.000 -0.051 0.000 1.268 12 I HN 0.781 nan 8.210 nan 0.000 0.440 13 K N 3.292 123.392 120.400 -0.499 0.000 1.974 13 K HA 0.055 4.375 4.320 -0.000 0.000 0.226 13 K C 0.297 176.555 176.600 -0.571 0.000 1.039 13 K CA 1.557 57.275 56.287 -0.949 0.000 1.022 13 K CB 0.113 32.347 32.500 -0.444 0.000 0.746 13 K HN 0.760 nan 8.250 nan 0.000 0.445 14 R N -1.743 118.571 120.500 -0.309 0.000 2.939 14 R HA 0.597 4.937 4.340 -0.000 0.000 0.254 14 R C -0.395 175.797 176.300 -0.179 0.000 1.123 14 R CA -0.587 55.400 56.100 -0.188 0.000 1.020 14 R CB 1.962 32.167 30.300 -0.157 0.000 1.206 14 R HN 0.677 nan 8.270 nan 0.000 0.491 15 G N -0.258 108.454 108.800 -0.146 0.000 2.250 15 G HA2 0.007 3.967 3.960 -0.000 0.000 0.252 15 G HA3 0.007 3.967 3.960 -0.000 0.000 0.252 15 G C -1.245 173.698 174.900 0.071 0.000 1.325 15 G CA -0.737 44.261 45.100 -0.170 0.000 1.091 15 G HN 0.550 nan 8.290 nan 0.000 0.476 16 T N -0.729 113.852 114.554 0.045 0.000 2.906 16 T HA 0.674 5.024 4.350 -0.000 0.000 0.295 16 T C -0.995 173.727 174.700 0.036 0.000 1.075 16 T CA -0.275 61.877 62.100 0.086 0.000 1.005 16 T CB 2.207 71.143 68.868 0.114 0.000 1.136 16 T HN 1.300 nan 8.240 nan 0.000 0.498 17 V N 2.706 122.637 119.914 0.029 0.000 2.595 17 V HA 0.332 4.452 4.120 -0.000 0.000 0.269 17 V C -0.377 175.719 176.094 0.004 0.000 0.982 17 V CA -0.721 61.586 62.300 0.013 0.000 0.873 17 V CB 0.826 32.650 31.823 0.002 0.000 1.051 17 V HN 0.788 nan 8.190 nan 0.000 0.466 18 I N 3.123 123.702 120.570 0.016 0.000 2.494 18 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 18 I C 0.115 176.236 176.117 0.006 0.000 1.106 18 I CA 0.509 61.819 61.300 0.016 0.000 1.369 18 I CB 0.373 38.398 38.000 0.041 0.000 1.410 18 I HN 0.510 nan 8.210 nan 0.000 0.523 19 D N 5.562 125.935 120.400 -0.045 0.000 2.198 19 D HA 0.279 4.919 4.640 -0.000 0.000 0.247 19 D C 0.025 176.297 176.300 -0.048 0.000 1.010 19 D CA -0.040 53.892 54.000 -0.113 0.000 0.880 19 D CB 0.626 41.242 40.800 -0.307 0.000 1.209 19 D HN 0.476 nan 8.370 nan 0.000 0.451 20 H N 0.849 119.953 119.070 0.056 0.000 2.933 20 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 20 H C -0.595 174.767 175.328 0.057 0.000 1.280 20 H CA 0.067 56.146 56.048 0.052 0.000 1.155 20 H CB -2.358 27.433 29.762 0.047 0.000 1.379 20 H HN 0.289 nan 8.280 nan 0.000 0.419 21 I N 1.633 122.308 120.570 0.176 0.000 2.395 21 I HA 0.245 4.414 4.170 -0.000 0.000 0.289 21 I C -1.612 174.575 176.117 0.116 0.000 1.023 21 I CA -1.454 59.928 61.300 0.136 0.000 1.350 21 I CB 0.880 38.953 38.000 0.122 0.000 1.409 21 I HN -0.050 nan 8.210 nan 0.000 0.507 22 P HA 0.224 nan 4.420 nan 0.000 0.277 22 P C -0.810 176.537 177.300 0.078 0.000 1.276 22 P CA -0.555 62.591 63.100 0.077 0.000 0.788 22 P CB 0.492 32.235 31.700 0.071 0.000 1.114 23 A N 0.906 123.761 122.820 0.060 0.000 2.507 23 A HA 0.162 4.482 4.320 -0.000 0.000 0.235 23 A C 0.708 178.335 177.584 0.071 0.000 1.070 23 A CA 0.470 52.540 52.037 0.056 0.000 0.768 23 A CB -0.970 18.052 19.000 0.037 0.000 1.011 23 A HN 0.570 nan 8.150 nan 0.000 0.502 24 Q N -0.452 119.392 119.800 0.073 0.000 2.461 24 Q HA -0.193 4.147 4.340 -0.000 0.000 0.273 24 Q C -0.108 175.965 176.000 0.122 0.000 1.163 24 Q CA 1.685 57.545 55.803 0.095 0.000 0.929 24 Q CB -1.520 27.264 28.738 0.077 0.000 1.334 24 Q HN 0.659 nan 8.270 nan 0.000 0.499 25 I N -3.072 117.572 120.570 0.123 0.000 4.083 25 I HA 0.234 4.404 4.170 -0.000 0.000 0.240 25 I C 2.259 178.445 176.117 0.114 0.000 1.088 25 I CA 1.175 62.550 61.300 0.126 0.000 1.651 25 I CB -1.577 36.509 38.000 0.143 0.000 1.573 25 I HN 0.303 nan 8.210 nan 0.000 0.451 26 G N 1.975 110.846 108.800 0.119 0.000 2.984 26 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.239 26 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.239 26 G C 1.646 176.638 174.900 0.153 0.000 1.090 26 G CA 1.902 47.075 45.100 0.122 0.000 0.731 26 G HN 0.295 nan 8.290 nan 0.000 0.659 27 F N 1.830 121.776 119.950 -0.007 0.000 2.075 27 F HA 0.034 4.561 4.527 -0.000 0.000 0.297 27 F C 2.756 178.517 175.800 -0.064 0.000 1.113 27 F CA 1.905 59.890 58.000 -0.026 0.000 1.218 27 F CB -0.517 38.471 39.000 -0.020 0.000 0.984 27 F HN 0.168 nan 8.300 nan 0.000 0.472 28 K N 0.159 120.508 120.400 -0.084 0.000 2.044 28 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 28 K C 2.097 178.465 176.600 -0.387 0.000 1.049 28 K CA 2.036 58.163 56.287 -0.266 0.000 0.927 28 K CB -0.575 31.828 32.500 -0.162 0.000 0.713 28 K HN 0.340 nan 8.250 nan 0.000 0.443 29 L N 0.760 121.841 121.223 -0.237 0.000 2.141 29 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 29 L C 2.347 179.144 176.870 -0.122 0.000 1.094 29 L CA 0.841 55.574 54.840 -0.177 0.000 0.763 29 L CB -0.466 41.641 42.059 0.080 0.000 0.908 29 L HN 0.191 nan 8.230 nan 0.000 0.437 30 L N -0.333 120.821 121.223 -0.116 0.000 2.109 30 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 30 L C 2.886 179.647 176.870 -0.183 0.000 1.086 30 L CA 1.433 56.219 54.840 -0.090 0.000 0.760 30 L CB -0.319 41.712 42.059 -0.047 0.000 0.910 30 L HN 0.396 nan 8.230 nan 0.000 0.437 31 S N -0.260 115.239 115.700 -0.335 0.000 2.348 31 S HA -0.115 4.355 4.470 -0.000 0.000 0.219 31 S C 1.861 176.260 174.600 -0.335 0.000 1.033 31 S CA 0.491 58.473 58.200 -0.365 0.000 0.974 31 S CB -0.639 62.257 63.200 -0.507 0.000 0.868 31 S HN 0.108 nan 8.310 nan 0.000 0.459 32 L N 0.792 121.724 121.223 -0.485 0.000 1.948 32 L HA 0.094 4.434 4.340 -0.000 0.000 0.212 32 L C 2.180 178.766 176.870 -0.474 0.000 1.074 32 L CA 1.671 56.148 54.840 -0.605 0.000 0.753 32 L CB -1.124 40.286 42.059 -1.081 0.000 0.888 32 L HN 0.267 nan 8.230 nan 0.000 0.432 33 F N 0.073 119.948 119.950 -0.125 0.000 2.805 33 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 33 F C 1.120 176.885 175.800 -0.059 0.000 1.196 33 F CA -0.182 57.773 58.000 -0.074 0.000 1.439 33 F CB -1.364 37.599 39.000 -0.063 0.000 1.117 33 F HN 0.066 nan 8.300 nan 0.000 0.581 34 K N -0.530 119.865 120.400 -0.008 0.000 3.016 34 K HA -0.244 4.076 4.320 -0.000 0.000 0.262 34 K C 0.635 177.246 176.600 0.019 0.000 1.043 34 K CA 0.306 56.586 56.287 -0.012 0.000 0.761 34 K CB -2.116 30.383 32.500 -0.000 0.000 1.230 34 K HN 0.353 nan 8.250 nan 0.000 0.485 35 L N -0.039 121.210 121.223 0.043 0.000 2.784 35 L HA -0.103 4.237 4.340 -0.000 0.000 0.247 35 L C 2.046 178.929 176.870 0.022 0.000 1.162 35 L CA 1.342 56.211 54.840 0.048 0.000 0.881 35 L CB -0.230 41.874 42.059 0.075 0.000 1.032 35 L HN 0.338 nan 8.230 nan 0.000 0.446 36 T N -2.024 112.534 114.554 0.006 0.000 3.003 36 T HA 0.072 4.421 4.350 -0.000 0.000 0.261 36 T C 0.873 175.574 174.700 0.001 0.000 1.003 36 T CA -0.214 61.889 62.100 0.004 0.000 0.917 36 T CB 0.136 69.004 68.868 0.000 0.000 1.084 36 T HN 0.242 nan 8.240 nan 0.000 0.522 37 E N 2.333 122.532 120.200 -0.001 0.000 2.346 37 E HA 0.224 4.574 4.350 -0.000 0.000 0.317 37 E C -0.337 176.262 176.600 -0.001 0.000 1.404 37 E CA -0.037 56.362 56.400 -0.002 0.000 1.534 37 E CB 0.223 29.923 29.700 -0.001 0.000 1.309 37 E HN 0.227 nan 8.360 nan 0.000 0.499 38 T N -0.406 114.147 114.554 -0.003 0.000 2.830 38 T HA 0.052 4.402 4.350 -0.000 0.000 0.322 38 T C -0.411 174.284 174.700 -0.009 0.000 1.501 38 T CA -0.682 61.414 62.100 -0.007 0.000 1.036 38 T CB 1.453 70.314 68.868 -0.011 0.000 1.379 38 T HN 0.048 nan 8.240 nan 0.000 0.493 39 D N 1.249 121.641 120.400 -0.013 0.000 2.349 39 D HA 0.018 4.658 4.640 -0.000 0.000 0.224 39 D C 0.380 176.669 176.300 -0.018 0.000 1.029 39 D CA 0.327 54.319 54.000 -0.013 0.000 0.879 39 D CB 0.450 41.242 40.800 -0.014 0.000 0.906 39 D HN 0.342 nan 8.370 nan 0.000 0.528 40 Q N 0.915 120.701 119.800 -0.024 0.000 2.373 40 Q HA 0.122 4.462 4.340 -0.000 0.000 0.255 40 Q C 0.314 176.301 176.000 -0.022 0.000 0.980 40 Q CA -0.113 55.671 55.803 -0.032 0.000 0.882 40 Q CB 0.794 29.503 28.738 -0.048 0.000 1.249 40 Q HN 0.061 nan 8.270 nan 0.000 0.438 41 R N 2.255 122.740 120.500 -0.025 0.000 2.446 41 R HA 0.135 4.475 4.340 -0.000 0.000 0.325 41 R C -0.521 175.772 176.300 -0.011 0.000 0.997 41 R CA 0.346 56.437 56.100 -0.015 0.000 1.010 41 R CB -0.314 29.975 30.300 -0.018 0.000 0.946 41 R HN 0.490 nan 8.270 nan 0.000 0.422 42 I N 3.933 124.503 120.570 0.000 0.000 2.474 42 I HA 0.290 4.460 4.170 -0.000 0.000 0.294 42 I C -0.296 175.831 176.117 0.017 0.000 1.005 42 I CA -0.922 60.383 61.300 0.009 0.000 1.113 42 I CB 2.380 40.390 38.000 0.016 0.000 1.289 42 I HN 0.635 nan 8.210 nan 0.000 0.436 43 T N 3.584 118.150 114.554 0.021 0.000 2.892 43 T HA 0.621 4.971 4.350 -0.000 0.000 0.311 43 T C -0.589 174.132 174.700 0.035 0.000 1.033 43 T CA -0.490 61.626 62.100 0.026 0.000 0.991 43 T CB 0.634 69.517 68.868 0.024 0.000 0.981 43 T HN 0.201 nan 8.240 nan 0.000 0.457 44 I N 2.925 123.519 120.570 0.040 0.000 2.312 44 I HA 0.574 4.743 4.170 -0.000 0.000 0.290 44 I C 0.869 177.012 176.117 0.043 0.000 1.008 44 I CA -0.155 61.175 61.300 0.050 0.000 1.226 44 I CB 1.350 39.388 38.000 0.063 0.000 1.371 44 I HN 0.873 nan 8.210 nan 0.000 0.468 45 G N 7.252 116.080 108.800 0.047 0.000 2.417 45 G HA2 0.721 4.680 3.960 -0.000 0.000 0.320 45 G HA3 0.721 4.680 3.960 -0.000 0.000 0.320 45 G C -0.740 174.186 174.900 0.044 0.000 1.204 45 G CA -0.476 44.649 45.100 0.042 0.000 0.923 45 G HN 0.410 nan 8.290 nan 0.000 0.466 46 L N 1.652 122.893 121.223 0.031 0.000 2.334 46 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 46 L C 0.898 177.781 176.870 0.021 0.000 1.020 46 L CA -0.878 53.978 54.840 0.028 0.000 0.812 46 L CB 1.741 43.806 42.059 0.010 0.000 1.264 46 L HN 0.698 nan 8.230 nan 0.000 0.439 47 N N -0.630 118.084 118.700 0.023 0.000 2.889 47 N HA -0.252 4.488 4.740 -0.000 0.000 0.234 47 N C 0.144 175.662 175.510 0.012 0.000 0.915 47 N CA 1.370 54.428 53.050 0.014 0.000 1.025 47 N CB -1.412 37.077 38.487 0.003 0.000 1.073 47 N HN 0.639 nan 8.380 nan 0.000 0.613 48 L N -0.292 120.943 121.223 0.020 0.000 2.745 48 L HA 0.234 4.573 4.340 -0.000 0.000 0.273 48 L C -1.832 175.040 176.870 0.004 0.000 1.156 48 L CA -1.173 53.677 54.840 0.016 0.000 0.982 48 L CB -0.273 41.806 42.059 0.033 0.000 1.295 48 L HN -0.091 nan 8.230 nan 0.000 0.483 49 P HA -0.093 nan 4.420 nan 0.000 0.263 49 P C -0.341 176.905 177.300 -0.090 0.000 1.162 49 P CA 0.308 63.378 63.100 -0.049 0.000 0.758 49 P CB 0.626 32.295 31.700 -0.052 0.000 0.773 50 S N 1.500 117.146 115.700 -0.090 0.000 2.593 50 S HA 0.424 4.894 4.470 -0.000 0.000 0.178 50 S C 0.753 175.288 174.600 -0.108 0.000 1.114 50 S CA 0.001 58.129 58.200 -0.119 0.000 1.199 50 S CB 0.334 63.494 63.200 -0.066 0.000 1.564 50 S HN 0.946 nan 8.310 nan 0.000 0.407 51 G N 3.069 111.815 108.800 -0.090 0.000 2.651 51 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.315 51 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.315 51 G C 0.690 175.552 174.900 -0.063 0.000 1.258 51 G CA 1.176 46.237 45.100 -0.065 0.000 1.002 51 G HN 0.533 nan 8.290 nan 0.000 0.551 52 E N -0.542 119.621 120.200 -0.060 0.000 2.108 52 E HA -0.144 4.206 4.350 -0.000 0.000 0.203 52 E C 2.047 178.602 176.600 -0.076 0.000 1.022 52 E CA 1.794 58.160 56.400 -0.057 0.000 0.823 52 E CB -0.125 29.542 29.700 -0.055 0.000 0.744 52 E HN 0.432 nan 8.360 nan 0.000 0.456 53 M N 1.547 121.074 119.600 -0.123 0.000 3.596 53 M HA 0.241 4.721 4.480 -0.000 0.000 0.219 53 M C 0.990 177.234 176.300 -0.094 0.000 1.471 53 M CA -0.221 54.990 55.300 -0.149 0.000 1.644 53 M CB -0.180 32.221 32.600 -0.332 0.000 1.083 53 M HN 0.146 nan 8.290 nan 0.000 0.579 54 G N 1.670 110.434 108.800 -0.061 0.000 2.679 54 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 54 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 54 G C 1.046 175.926 174.900 -0.034 0.000 1.267 54 G CA 0.356 45.430 45.100 -0.043 0.000 0.799 54 G HN 0.597 nan 8.290 nan 0.000 0.606 55 R N 1.109 121.596 120.500 -0.020 0.000 4.017 55 R HA 0.262 4.602 4.340 -0.000 0.000 0.272 55 R C 0.328 176.632 176.300 0.008 0.000 1.516 55 R CA -0.381 55.715 56.100 -0.006 0.000 1.519 55 R CB -0.166 30.133 30.300 -0.001 0.000 1.422 55 R HN 0.443 nan 8.270 nan 0.000 0.719 56 K N -0.179 120.226 120.400 0.009 0.000 2.159 56 K HA 0.099 4.419 4.320 -0.000 0.000 0.242 56 K C -0.410 176.229 176.600 0.065 0.000 1.043 56 K CA -0.228 56.086 56.287 0.045 0.000 0.856 56 K CB 0.560 33.106 32.500 0.076 0.000 1.072 56 K HN -0.009 nan 8.250 nan 0.000 0.514 57 D N -0.688 119.768 120.400 0.094 0.000 2.601 57 D HA 0.514 5.154 4.640 -0.000 0.000 0.230 57 D C -1.731 174.630 176.300 0.101 0.000 1.106 57 D CA -0.606 53.446 54.000 0.087 0.000 0.873 57 D CB 1.709 42.560 40.800 0.085 0.000 1.515 57 D HN 0.397 nan 8.370 nan 0.000 0.468 58 L N 2.320 123.594 121.223 0.084 0.000 2.465 58 L HA 0.664 5.004 4.340 -0.000 0.000 0.257 58 L C -1.829 175.080 176.870 0.065 0.000 0.988 58 L CA -0.427 54.460 54.840 0.077 0.000 0.827 58 L CB 1.957 44.062 42.059 0.077 0.000 1.397 58 L HN 0.432 nan 8.230 nan 0.000 0.410 59 I N 2.767 123.371 120.570 0.056 0.000 2.656 59 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 59 I C -1.100 175.039 176.117 0.037 0.000 1.144 59 I CA -0.712 60.618 61.300 0.050 0.000 1.038 59 I CB 2.353 40.388 38.000 0.059 0.000 1.244 59 I HN 0.536 nan 8.210 nan 0.000 0.420 60 K N 6.632 127.049 120.400 0.029 0.000 2.507 60 K HA 0.652 4.972 4.320 -0.000 0.000 0.251 60 K C -1.525 175.081 176.600 0.009 0.000 0.943 60 K CA -0.559 55.738 56.287 0.018 0.000 0.794 60 K CB 2.658 35.167 32.500 0.015 0.000 1.188 60 K HN 0.373 nan 8.250 nan 0.000 0.428 61 I N 0.992 121.562 120.570 0.000 0.000 2.382 61 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 61 I C 0.030 176.116 176.117 -0.052 0.000 1.007 61 I CA -0.652 60.638 61.300 -0.017 0.000 1.142 61 I CB 1.495 39.490 38.000 -0.008 0.000 1.289 61 I HN 0.486 nan 8.210 nan 0.000 0.453 62 E N 4.715 124.876 120.200 -0.065 0.000 2.373 62 E HA 0.132 4.482 4.350 -0.000 0.000 0.267 62 E C 0.185 176.690 176.600 -0.158 0.000 1.032 62 E CA 0.178 56.514 56.400 -0.106 0.000 0.889 62 E CB 0.454 30.103 29.700 -0.085 0.000 0.984 62 E HN 0.725 nan 8.360 nan 0.000 0.425 63 N N 0.131 118.683 118.700 -0.246 0.000 2.805 63 N HA -0.192 4.548 4.740 -0.000 0.000 0.216 63 N C -0.533 174.675 175.510 -0.504 0.000 0.930 63 N CA 1.826 54.664 53.050 -0.353 0.000 1.376 63 N CB -1.504 36.851 38.487 -0.219 0.000 0.939 63 N HN 0.436 nan 8.380 nan 0.000 0.583 64 T N 1.579 115.948 114.554 -0.309 0.000 2.902 64 T HA 0.252 4.602 4.350 -0.000 0.000 0.301 64 T C -0.241 174.356 174.700 -0.171 0.000 1.012 64 T CA 0.452 62.429 62.100 -0.205 0.000 1.151 64 T CB 0.073 68.895 68.868 -0.077 0.000 0.946 64 T HN 0.087 nan 8.240 nan 0.000 0.542 65 F N 2.778 122.714 119.950 -0.024 0.000 2.518 65 F HA 0.466 4.993 4.527 -0.000 0.000 0.323 65 F C 0.294 176.076 175.800 -0.029 0.000 1.129 65 F CA -1.658 56.326 58.000 -0.027 0.000 0.920 65 F CB 0.892 39.877 39.000 -0.026 0.000 1.160 65 F HN 0.312 nan 8.300 nan 0.000 0.440 66 L N 1.933 123.261 121.223 0.175 0.000 2.482 66 L HA 0.486 4.826 4.340 -0.000 0.000 0.242 66 L C 0.369 177.248 176.870 0.016 0.000 1.210 66 L CA -0.217 54.654 54.840 0.053 0.000 0.819 66 L CB 1.054 43.117 42.059 0.007 0.000 1.203 66 L HN 0.688 nan 8.230 nan 0.000 0.495 67 S N -1.626 114.061 115.700 -0.021 0.000 2.599 67 S HA 0.325 4.795 4.470 -0.000 0.000 0.287 67 S C 0.211 174.782 174.600 -0.048 0.000 1.105 67 S CA -0.886 57.294 58.200 -0.034 0.000 0.899 67 S CB 1.964 65.152 63.200 -0.020 0.000 1.100 67 S HN 0.521 nan 8.310 nan 0.000 0.482 68 E N 1.102 121.273 120.200 -0.048 0.000 2.130 68 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 68 E C 0.834 177.407 176.600 -0.045 0.000 0.998 68 E CA 1.926 58.299 56.400 -0.046 0.000 0.806 68 E CB -0.221 29.455 29.700 -0.039 0.000 0.738 68 E HN 0.656 nan 8.360 nan 0.000 0.459 69 D N 0.555 120.931 120.400 -0.040 0.000 2.088 69 D HA -0.192 4.448 4.640 -0.000 0.000 0.191 69 D C 1.970 178.230 176.300 -0.066 0.000 0.992 69 D CA 1.246 55.223 54.000 -0.038 0.000 0.831 69 D CB -0.424 40.361 40.800 -0.024 0.000 0.973 69 D HN 0.238 nan 8.370 nan 0.000 0.447 70 Q N 0.305 120.055 119.800 -0.084 0.000 1.975 70 Q HA -0.130 4.210 4.340 -0.000 0.000 0.205 70 Q C 2.495 178.376 176.000 -0.198 0.000 0.990 70 Q CA 1.254 56.963 55.803 -0.158 0.000 0.845 70 Q CB -0.515 28.142 28.738 -0.134 0.000 0.913 70 Q HN 0.130 nan 8.270 nan 0.000 0.420 71 V N 1.745 121.580 119.914 -0.131 0.000 2.236 71 V HA -0.356 3.764 4.120 -0.000 0.000 0.255 71 V C 1.687 177.723 176.094 -0.097 0.000 1.068 71 V CA 2.461 64.698 62.300 -0.106 0.000 1.044 71 V CB -0.798 30.987 31.823 -0.063 0.000 0.653 71 V HN 0.397 nan 8.190 nan 0.000 0.448 72 D N -0.790 119.566 120.400 -0.073 0.000 2.133 72 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 72 D C 2.299 178.571 176.300 -0.047 0.000 0.997 72 D CA 1.286 55.258 54.000 -0.046 0.000 0.840 72 D CB -0.225 40.556 40.800 -0.031 0.000 0.947 72 D HN 0.550 nan 8.370 nan 0.000 0.452 73 Q N -0.537 119.204 119.800 -0.098 0.000 2.515 73 Q HA -0.105 4.235 4.340 -0.000 0.000 0.215 73 Q C 1.649 177.625 176.000 -0.041 0.000 0.983 73 Q CA 0.437 56.185 55.803 -0.092 0.000 0.905 73 Q CB 0.029 28.651 28.738 -0.195 0.000 0.961 73 Q HN 0.444 nan 8.270 nan 0.000 0.503 74 L N -0.955 120.234 121.223 -0.057 0.000 2.477 74 L HA 0.094 4.434 4.340 -0.000 0.000 0.220 74 L C 2.179 179.154 176.870 0.176 0.000 1.106 74 L CA 0.154 55.056 54.840 0.105 0.000 0.851 74 L CB -0.183 41.891 42.059 0.026 0.000 0.994 74 L HN 0.072 nan 8.230 nan 0.000 0.462 75 A N 0.047 122.918 122.820 0.086 0.000 2.178 75 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 75 A C 2.177 179.773 177.584 0.020 0.000 1.157 75 A CA 1.077 53.143 52.037 0.049 0.000 0.689 75 A CB -0.452 18.552 19.000 0.007 0.000 0.787 75 A HN 0.397 nan 8.150 nan 0.000 0.465 76 L N -2.500 118.771 121.223 0.080 0.000 2.395 76 L HA -0.020 4.320 4.340 -0.000 0.000 0.218 76 L C 1.702 178.393 176.870 -0.298 0.000 1.130 76 L CA 1.022 55.804 54.840 -0.096 0.000 0.826 76 L CB 0.007 42.089 42.059 0.038 0.000 0.941 76 L HN 0.565 nan 8.230 nan 0.000 0.451 77 Y N -2.126 118.254 120.300 0.132 0.000 2.846 77 Y HA 0.439 4.989 4.550 0.000 0.000 0.258 77 Y C 0.884 176.848 175.900 0.106 0.000 1.077 77 Y CA -0.046 58.137 58.100 0.138 0.000 1.270 77 Y CB 0.231 38.785 38.460 0.155 0.000 1.476 77 Y HN -0.133 nan 8.280 nan 0.000 0.460 78 A N 1.731 124.712 122.820 0.269 0.000 2.893 78 A HA 0.413 4.733 4.320 -0.000 0.000 0.333 78 A C -2.236 175.422 177.584 0.124 0.000 1.152 78 A CA -1.207 50.933 52.037 0.173 0.000 0.782 78 A CB 0.223 19.330 19.000 0.178 0.000 1.108 78 A HN 0.044 nan 8.150 nan 0.000 0.469 79 P HA -0.212 nan 4.420 nan 0.000 0.215 79 P C 1.397 178.727 177.300 0.049 0.000 1.157 79 P CA 1.332 64.461 63.100 0.049 0.000 0.859 79 P CB 0.173 31.882 31.700 0.016 0.000 0.786 80 Q N 1.321 121.154 119.800 0.055 0.000 2.181 80 Q HA -0.078 4.262 4.340 -0.000 0.000 0.205 80 Q C 1.079 177.134 176.000 0.092 0.000 0.980 80 Q CA 1.111 56.951 55.803 0.061 0.000 0.862 80 Q CB -1.987 26.784 28.738 0.054 0.000 0.905 80 Q HN 0.144 nan 8.270 nan 0.000 0.429 81 A N 1.249 124.134 122.820 0.108 0.000 2.613 81 A HA 0.161 4.481 4.320 -0.000 0.000 0.230 81 A C 0.175 177.807 177.584 0.080 0.000 1.051 81 A CA 1.094 53.207 52.037 0.127 0.000 0.754 81 A CB -0.093 18.974 19.000 0.112 0.000 0.979 81 A HN 0.431 nan 8.150 nan 0.000 0.510 82 T N 1.320 115.902 114.554 0.047 0.000 2.824 82 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 82 T C -0.692 173.987 174.700 -0.034 0.000 0.993 82 T CA -0.543 61.555 62.100 -0.003 0.000 0.967 82 T CB 0.642 69.501 68.868 -0.015 0.000 0.960 82 T HN 0.775 nan 8.240 nan 0.000 0.441 83 V N 6.351 126.253 119.914 -0.021 0.000 2.407 83 V HA 0.454 4.574 4.120 -0.000 0.000 0.278 83 V C 0.362 176.440 176.094 -0.026 0.000 1.037 83 V CA -0.839 61.449 62.300 -0.020 0.000 0.900 83 V CB 0.995 32.809 31.823 -0.015 0.000 0.983 83 V HN 0.867 nan 8.190 nan 0.000 0.459 84 N N 4.088 122.774 118.700 -0.024 0.000 2.417 84 N HA 0.394 5.134 4.740 -0.000 0.000 0.274 84 N C -0.705 174.806 175.510 0.002 0.000 0.987 84 N CA -0.932 52.106 53.050 -0.021 0.000 0.912 84 N CB 1.710 40.176 38.487 -0.035 0.000 1.177 84 N HN 0.378 nan 8.380 nan 0.000 0.490 85 R N 2.813 123.312 120.500 -0.001 0.000 2.235 85 R HA 0.370 4.710 4.340 -0.000 0.000 0.338 85 R C -0.434 175.888 176.300 0.037 0.000 1.087 85 R CA -0.314 55.798 56.100 0.020 0.000 0.948 85 R CB -0.122 30.152 30.300 -0.043 0.000 1.099 85 R HN 0.603 nan 8.270 nan 0.000 0.483 86 I N 2.576 123.185 120.570 0.065 0.000 2.312 86 I HA 0.131 4.300 4.170 -0.000 0.000 0.290 86 I C 0.116 176.263 176.117 0.051 0.000 1.008 86 I CA -0.379 60.944 61.300 0.039 0.000 1.226 86 I CB 1.383 39.389 38.000 0.010 0.000 1.371 86 I HN 0.234 nan 8.210 nan 0.000 0.468 87 D N 7.316 127.738 120.400 0.037 0.000 2.502 87 D HA 0.129 4.769 4.640 -0.000 0.000 0.249 87 D C 0.179 176.463 176.300 -0.026 0.000 1.092 87 D CA -0.330 53.690 54.000 0.033 0.000 0.839 87 D CB 1.235 42.088 40.800 0.088 0.000 1.264 87 D HN 0.611 nan 8.370 nan 0.000 0.511 88 N N 4.349 122.971 118.700 -0.131 0.000 2.705 88 N HA -0.331 4.409 4.740 -0.000 0.000 0.255 88 N C -0.282 175.235 175.510 0.011 0.000 1.008 88 N CA 0.851 53.811 53.050 -0.149 0.000 0.742 88 N CB -0.702 37.816 38.487 0.053 0.000 0.906 88 N HN 0.613 nan 8.380 nan 0.000 0.541 89 Y N -3.838 116.472 120.300 0.017 0.000 3.681 89 Y HA -0.355 4.195 4.550 -0.000 0.000 0.406 89 Y C 0.767 176.672 175.900 0.009 0.000 1.163 89 Y CA 1.652 59.758 58.100 0.010 0.000 2.338 89 Y CB -1.478 36.985 38.460 0.004 0.000 0.885 89 Y HN 0.436 nan 8.280 nan 0.000 0.491 90 E N 1.683 121.963 120.200 0.132 0.000 2.257 90 E HA 0.372 4.722 4.350 -0.000 0.000 0.278 90 E C -0.367 176.259 176.600 0.044 0.000 1.049 90 E CA -0.102 56.346 56.400 0.080 0.000 0.876 90 E CB 1.117 30.857 29.700 0.066 0.000 1.035 90 E HN 0.146 nan 8.360 nan 0.000 0.419 91 V N 7.242 127.176 119.914 0.032 0.000 2.393 91 V HA -0.022 4.098 4.120 -0.000 0.000 0.257 91 V C 1.040 177.138 176.094 0.007 0.000 1.040 91 V CA 0.638 62.947 62.300 0.015 0.000 1.097 91 V CB -0.116 31.710 31.823 0.005 0.000 1.101 91 V HN 0.674 nan 8.190 nan 0.000 0.479 92 V N 4.654 124.570 119.914 0.004 0.000 2.649 92 V HA 0.470 4.590 4.120 -0.000 0.000 0.248 92 V C 1.058 177.136 176.094 -0.027 0.000 1.054 92 V CA 1.213 63.507 62.300 -0.010 0.000 1.073 92 V CB -0.951 30.865 31.823 -0.013 0.000 0.699 92 V HN 0.851 nan 8.190 nan 0.000 0.463 93 G N -0.553 108.227 108.800 -0.033 0.000 2.680 93 G HA2 0.668 4.628 3.960 -0.000 0.000 0.290 93 G HA3 0.668 4.628 3.960 -0.000 0.000 0.290 93 G C -1.345 173.535 174.900 -0.033 0.000 1.355 93 G CA -0.814 44.260 45.100 -0.043 0.000 0.903 93 G HN 0.302 nan 8.290 nan 0.000 0.474 94 K N 0.462 120.842 120.400 -0.033 0.000 2.664 94 K HA 0.397 4.717 4.320 -0.000 0.000 0.298 94 K C -0.565 176.021 176.600 -0.024 0.000 1.152 94 K CA -0.427 55.844 56.287 -0.027 0.000 1.038 94 K CB 0.767 33.255 32.500 -0.020 0.000 1.342 94 K HN 0.653 nan 8.250 nan 0.000 0.496 95 S N 2.723 118.407 115.700 -0.026 0.000 2.718 95 S HA 0.611 5.081 4.470 -0.000 0.000 0.292 95 S C -0.531 174.063 174.600 -0.011 0.000 1.125 95 S CA -0.981 57.206 58.200 -0.021 0.000 1.013 95 S CB 1.482 64.665 63.200 -0.029 0.000 1.192 95 S HN 0.647 nan 8.310 nan 0.000 0.535 96 R N 1.272 121.768 120.500 -0.007 0.000 2.542 96 R HA 0.302 4.642 4.340 -0.000 0.000 0.284 96 R C -3.173 173.128 176.300 0.001 0.000 1.167 96 R CA -1.522 54.581 56.100 0.005 0.000 1.000 96 R CB 1.523 31.832 30.300 0.015 0.000 1.229 96 R HN 0.465 nan 8.270 nan 0.000 0.416 97 P HA -0.045 nan 4.420 nan 0.000 0.258 97 P C -0.475 176.826 177.300 0.000 0.000 1.187 97 P CA 0.404 63.503 63.100 -0.002 0.000 0.767 97 P CB 0.955 32.661 31.700 0.009 0.000 0.770 98 S N 4.098 119.793 115.700 -0.008 0.000 2.647 98 S HA 0.493 4.963 4.470 -0.000 0.000 0.284 98 S C -0.006 174.588 174.600 -0.011 0.000 1.134 98 S CA -0.890 57.304 58.200 -0.009 0.000 1.027 98 S CB 0.391 63.585 63.200 -0.010 0.000 1.180 98 S HN 0.314 nan 8.310 nan 0.000 0.521 99 L N 2.810 124.024 121.223 -0.013 0.000 2.289 99 L HA 0.572 4.912 4.340 -0.000 0.000 0.285 99 L C -2.303 174.563 176.870 -0.006 0.000 1.049 99 L CA -2.091 52.740 54.840 -0.014 0.000 0.804 99 L CB 0.594 42.639 42.059 -0.023 0.000 1.195 99 L HN 0.549 nan 8.230 nan 0.000 0.428 100 P HA 0.214 nan 4.420 nan 0.000 0.279 100 P C -0.600 176.711 177.300 0.019 0.000 1.252 100 P CA -0.394 62.712 63.100 0.010 0.000 0.811 100 P CB 0.808 32.519 31.700 0.019 0.000 1.035 101 E N 1.642 121.854 120.200 0.020 0.000 2.474 101 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 101 E C -0.057 176.568 176.600 0.043 0.000 1.041 101 E CA -0.070 56.345 56.400 0.024 0.000 0.874 101 E CB 0.060 29.767 29.700 0.013 0.000 0.914 101 E HN 0.449 nan 8.360 nan 0.000 0.498 102 R N 0.840 121.374 120.500 0.057 0.000 2.522 102 R HA 0.432 4.772 4.340 -0.000 0.000 0.273 102 R C -1.180 175.188 176.300 0.114 0.000 1.133 102 R CA -0.666 55.485 56.100 0.086 0.000 0.969 102 R CB 1.090 31.423 30.300 0.056 0.000 1.235 102 R HN -0.046 nan 8.270 nan 0.000 0.433 103 I N 3.202 123.881 120.570 0.181 0.000 2.307 103 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 103 I C -0.517 175.750 176.117 0.250 0.000 1.021 103 I CA -0.313 61.112 61.300 0.210 0.000 1.224 103 I CB 1.404 39.540 38.000 0.227 0.000 1.376 103 I HN 0.615 nan 8.210 nan 0.000 0.470 104 D N 4.451 124.963 120.400 0.187 0.000 2.272 104 D HA 0.272 4.912 4.640 -0.000 0.000 0.247 104 D C 0.725 177.128 176.300 0.171 0.000 0.990 104 D CA -0.452 53.649 54.000 0.168 0.000 0.931 104 D CB 0.927 41.793 40.800 0.110 0.000 1.195 104 D HN 0.420 nan 8.370 nan 0.000 0.477 105 N N -0.914 117.878 118.700 0.153 0.000 2.629 105 N HA -0.220 4.520 4.740 -0.000 0.000 0.246 105 N C 0.753 176.343 175.510 0.133 0.000 1.176 105 N CA 0.749 53.877 53.050 0.129 0.000 0.809 105 N CB -0.354 38.192 38.487 0.098 0.000 1.175 105 N HN 0.146 nan 8.380 nan 0.000 0.577 106 V N -0.738 119.278 119.914 0.169 0.000 2.806 106 V HA 0.158 4.277 4.120 -0.000 0.000 0.239 106 V C 1.183 177.340 176.094 0.105 0.000 1.113 106 V CA 0.644 63.021 62.300 0.128 0.000 1.137 106 V CB 0.075 32.004 31.823 0.176 0.000 0.865 106 V HN 0.150 nan 8.190 nan 0.000 0.482 107 L N 0.112 121.432 121.223 0.162 0.000 2.479 107 L HA 0.482 4.822 4.340 -0.000 0.000 0.249 107 L C -0.521 176.478 176.870 0.215 0.000 1.178 107 L CA -0.253 54.653 54.840 0.111 0.000 0.811 107 L CB 1.034 43.027 42.059 -0.111 0.000 1.187 107 L HN -0.037 nan 8.230 nan 0.000 0.480 108 V N 0.127 120.138 119.914 0.162 0.000 2.525 108 V HA 0.110 4.230 4.120 -0.000 0.000 0.299 108 V C -0.318 175.919 176.094 0.239 0.000 1.034 108 V CA -0.737 61.687 62.300 0.207 0.000 0.863 108 V CB 1.877 33.771 31.823 0.118 0.000 0.999 108 V HN 0.908 nan 8.190 nan 0.000 0.423 109 C N 9.313 128.821 119.300 0.348 0.000 2.662 109 C HA 0.192 4.652 4.460 -0.000 0.000 0.402 109 C C 0.118 175.141 174.990 0.056 0.000 1.397 109 C CA -0.840 58.337 59.018 0.264 0.000 1.575 109 C CB 0.008 27.812 27.740 0.107 0.000 2.406 109 C HN 0.822 nan 8.230 nan 0.000 0.609 110 P HA -0.133 nan 4.420 nan 0.000 0.226 110 P C 0.200 177.415 177.300 -0.142 0.000 1.146 110 P CA 0.890 63.816 63.100 -0.289 0.000 0.773 110 P CB -0.209 31.197 31.700 -0.489 0.000 0.772 111 N N 1.269 119.935 118.700 -0.055 0.000 2.402 111 N HA -0.001 4.739 4.740 -0.000 0.000 0.259 111 N C 1.189 176.849 175.510 0.250 0.000 1.167 111 N CA 0.241 53.378 53.050 0.146 0.000 0.949 111 N CB 0.287 38.931 38.487 0.261 0.000 1.212 111 N HN -0.035 nan 8.380 nan 0.000 0.493 112 S N 2.782 118.548 115.700 0.110 0.000 2.442 112 S HA -0.148 4.322 4.470 -0.000 0.000 0.236 112 S C 1.203 175.889 174.600 0.143 0.000 1.007 112 S CA 0.738 58.950 58.200 0.021 0.000 0.965 112 S CB -0.193 62.970 63.200 -0.062 0.000 0.773 112 S HN 0.610 nan 8.310 nan 0.000 0.504 113 N N 0.548 119.332 118.700 0.140 0.000 2.322 113 N HA 0.156 4.896 4.740 -0.000 0.000 0.216 113 N C -0.391 175.193 175.510 0.123 0.000 1.144 113 N CA -0.277 52.843 53.050 0.116 0.000 0.830 113 N CB -0.208 38.326 38.487 0.078 0.000 1.034 113 N HN 0.512 nan 8.380 nan 0.000 0.484 114 C N 0.008 119.407 119.300 0.166 0.000 2.536 114 C HA 0.291 4.751 4.460 -0.000 0.000 0.396 114 C C 2.186 177.121 174.990 -0.091 0.000 1.279 114 C CA -0.839 58.181 59.018 0.002 0.000 2.148 114 C CB -0.855 26.811 27.740 -0.123 0.000 2.584 114 C HN 0.563 nan 8.230 nan 0.000 0.579 115 I N 4.252 124.749 120.570 -0.121 0.000 2.361 115 I HA -0.134 4.035 4.170 -0.000 0.000 0.251 115 I C 2.471 178.411 176.117 -0.295 0.000 1.133 115 I CA 2.364 63.565 61.300 -0.166 0.000 1.413 115 I CB 0.051 37.956 38.000 -0.159 0.000 1.073 115 I HN 0.899 nan 8.210 nan 0.000 0.424 116 S N -0.837 114.585 115.700 -0.464 0.000 2.420 116 S HA -0.300 4.170 4.470 -0.000 0.000 0.237 116 S C 1.839 176.232 174.600 -0.345 0.000 1.023 116 S CA 1.728 59.622 58.200 -0.510 0.000 0.991 116 S CB -1.223 61.679 63.200 -0.496 0.000 0.792 116 S HN 0.672 nan 8.310 nan 0.000 0.488 117 H N 1.140 120.154 119.070 -0.094 0.000 2.462 117 H HA 0.340 4.896 4.556 -0.000 0.000 0.292 117 H C 2.374 177.668 175.328 -0.057 0.000 1.049 117 H CA 1.006 57.019 56.048 -0.058 0.000 1.334 117 H CB -0.101 29.638 29.762 -0.038 0.000 1.404 117 H HN 0.576 nan 8.280 nan 0.000 0.544 118 A N 0.560 123.394 122.820 0.024 0.000 1.887 118 A HA 0.026 4.346 4.320 -0.000 0.000 0.210 118 A C 1.028 178.589 177.584 -0.038 0.000 1.221 118 A CA 0.069 52.105 52.037 -0.002 0.000 0.635 118 A CB 0.316 19.313 19.000 -0.005 0.000 0.881 118 A HN 0.112 nan 8.150 nan 0.000 0.456 119 E N 0.745 120.896 120.200 -0.083 0.000 2.408 119 E HA 0.178 4.528 4.350 -0.000 0.000 0.259 119 E C -2.168 174.383 176.600 -0.082 0.000 1.110 119 E CA -1.670 54.677 56.400 -0.089 0.000 0.929 119 E CB -0.028 29.596 29.700 -0.128 0.000 0.971 119 E HN 0.249 nan 8.360 nan 0.000 0.438 120 P HA 0.056 nan 4.420 nan 0.000 0.218 120 P C -0.188 177.088 177.300 -0.040 0.000 1.793 120 P CA 0.087 63.165 63.100 -0.038 0.000 0.941 120 P CB -0.225 31.463 31.700 -0.021 0.000 1.919 121 V N -2.412 117.459 119.914 -0.073 0.000 3.204 121 V HA 0.675 4.794 4.120 -0.000 0.000 0.316 121 V C 0.122 176.206 176.094 -0.016 0.000 1.160 121 V CA -1.087 61.185 62.300 -0.047 0.000 1.044 121 V CB 1.516 33.282 31.823 -0.095 0.000 1.136 121 V HN 0.028 nan 8.190 nan 0.000 0.455 122 S N 1.614 117.342 115.700 0.046 0.000 2.442 122 S HA 0.533 5.003 4.470 -0.000 0.000 0.297 122 S C 0.256 174.924 174.600 0.113 0.000 1.131 122 S CA -0.178 58.063 58.200 0.069 0.000 1.092 122 S CB 1.125 64.370 63.200 0.075 0.000 0.998 122 S HN 1.342 nan 8.310 nan 0.000 0.478 123 S N 2.486 118.243 115.700 0.095 0.000 2.572 123 S HA 0.445 4.915 4.470 -0.000 0.000 0.267 123 S C 0.119 174.782 174.600 0.104 0.000 1.361 123 S CA -0.415 57.848 58.200 0.104 0.000 1.009 123 S CB 0.732 64.035 63.200 0.172 0.000 0.888 123 S HN 0.759 nan 8.310 nan 0.000 0.553 124 S N 0.787 116.453 115.700 -0.057 0.000 2.560 124 S HA 0.644 5.114 4.470 -0.000 0.000 0.283 124 S C -1.877 172.584 174.600 -0.231 0.000 1.141 124 S CA -0.851 57.336 58.200 -0.022 0.000 0.902 124 S CB 0.190 63.363 63.200 -0.044 0.000 1.104 124 S HN 0.627 nan 8.310 nan 0.000 0.454 125 F N 1.892 121.887 119.950 0.075 0.000 2.599 125 F HA 0.809 5.336 4.527 -0.000 0.000 0.311 125 F C 0.385 176.218 175.800 0.055 0.000 1.076 125 F CA -0.555 57.493 58.000 0.081 0.000 0.937 125 F CB 2.157 41.231 39.000 0.122 0.000 1.282 125 F HN 0.777 nan 8.300 nan 0.000 0.460 126 A N 1.735 124.697 122.820 0.237 0.000 2.301 126 A HA 0.770 5.090 4.320 -0.000 0.000 0.312 126 A C -0.988 176.687 177.584 0.151 0.000 1.182 126 A CA -0.588 51.528 52.037 0.132 0.000 0.826 126 A CB 0.729 19.769 19.000 0.067 0.000 1.134 126 A HN 0.536 nan 8.150 nan 0.000 0.501 127 V N 2.483 122.456 119.914 0.100 0.000 2.532 127 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 127 V C 0.353 176.469 176.094 0.037 0.000 1.041 127 V CA -0.528 61.814 62.300 0.070 0.000 0.926 127 V CB 1.456 33.308 31.823 0.049 0.000 0.992 127 V HN 1.001 nan 8.190 nan 0.000 0.457 128 R N 2.808 123.322 120.500 0.023 0.000 2.604 128 R HA 0.405 4.745 4.340 -0.000 0.000 0.270 128 R C -0.926 175.370 176.300 -0.007 0.000 1.052 128 R CA -0.850 55.255 56.100 0.008 0.000 0.902 128 R CB 1.579 31.887 30.300 0.013 0.000 1.233 128 R HN 0.695 nan 8.270 nan 0.000 0.455 129 K N 4.525 124.917 120.400 -0.014 0.000 2.150 129 K HA 0.117 4.437 4.320 -0.000 0.000 0.261 129 K C 0.872 177.466 176.600 -0.011 0.000 1.127 129 K CA -0.204 56.070 56.287 -0.022 0.000 0.989 129 K CB 0.504 32.990 32.500 -0.023 0.000 1.475 129 K HN 0.590 nan 8.250 nan 0.000 0.391 130 R N 2.550 123.047 120.500 -0.004 0.000 2.177 130 R HA -0.205 4.134 4.340 -0.000 0.000 0.221 130 R C 0.781 177.081 176.300 -0.001 0.000 1.110 130 R CA 2.522 58.623 56.100 0.001 0.000 0.875 130 R CB -0.020 30.287 30.300 0.011 0.000 0.810 130 R HN 0.703 nan 8.270 nan 0.000 0.437 131 A N -1.610 121.211 122.820 0.002 0.000 1.702 131 A HA 0.126 4.446 4.320 -0.000 0.000 0.151 131 A C 1.336 178.921 177.584 0.002 0.000 1.611 131 A CA 0.210 52.248 52.037 0.001 0.000 1.414 131 A CB -0.246 18.756 19.000 0.003 0.000 1.183 131 A HN 0.414 nan 8.150 nan 0.000 0.917 132 N N 1.529 120.234 118.700 0.008 0.000 2.124 132 N HA 0.053 4.793 4.740 -0.000 0.000 0.189 132 N C 0.498 176.016 175.510 0.013 0.000 1.050 132 N CA 1.306 54.362 53.050 0.011 0.000 0.848 132 N CB -0.183 38.313 38.487 0.016 0.000 1.027 132 N HN 0.730 nan 8.380 nan 0.000 0.435 133 D N 0.538 120.956 120.400 0.031 0.000 2.511 133 D HA 0.182 4.822 4.640 -0.000 0.000 0.276 133 D C -0.089 176.223 176.300 0.020 0.000 1.220 133 D CA -0.485 53.548 54.000 0.054 0.000 1.077 133 D CB 0.579 41.467 40.800 0.145 0.000 1.126 133 D HN 0.040 nan 8.370 nan 0.000 0.583 134 I N -0.148 120.424 120.570 0.003 0.000 2.385 134 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 134 I C 0.056 176.213 176.117 0.067 0.000 0.988 134 I CA -1.014 60.259 61.300 -0.045 0.000 1.265 134 I CB 1.485 39.337 38.000 -0.246 0.000 1.388 134 I HN 0.429 nan 8.210 nan 0.000 0.480 135 A N 7.929 130.777 122.820 0.046 0.000 2.260 135 A HA 0.664 4.984 4.320 -0.000 0.000 0.314 135 A C -0.577 177.058 177.584 0.084 0.000 1.257 135 A CA -0.485 51.589 52.037 0.063 0.000 0.871 135 A CB 0.405 19.421 19.000 0.027 0.000 1.166 135 A HN 0.683 nan 8.150 nan 0.000 0.522 136 L N 2.551 123.852 121.223 0.131 0.000 2.275 136 L HA 0.447 4.787 4.340 -0.000 0.000 0.288 136 L C 0.301 177.360 176.870 0.314 0.000 1.046 136 L CA -0.363 54.597 54.840 0.200 0.000 0.805 136 L CB 1.505 43.625 42.059 0.101 0.000 1.193 136 L HN 0.745 nan 8.230 nan 0.000 0.426 137 K N 3.201 123.804 120.400 0.338 0.000 2.358 137 K HA 0.286 4.606 4.320 -0.000 0.000 0.260 137 K C -0.702 176.072 176.600 0.290 0.000 0.956 137 K CA -0.587 55.836 56.287 0.228 0.000 0.834 137 K CB 1.534 34.072 32.500 0.064 0.000 1.102 137 K HN 0.652 nan 8.250 nan 0.000 0.431 138 C N 4.887 124.347 119.300 0.267 0.000 2.642 138 C HA 0.061 4.521 4.460 -0.000 0.000 0.420 138 C C 1.852 176.739 174.990 -0.171 0.000 1.349 138 C CA 0.052 58.981 59.018 -0.149 0.000 1.821 138 C CB -0.162 27.635 27.740 0.094 0.000 2.637 138 C HN 1.115 nan 8.230 nan 0.000 0.605 139 K N 2.940 123.141 120.400 -0.332 0.000 2.097 139 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 139 K C 0.974 177.332 176.600 -0.403 0.000 1.050 139 K CA 2.006 58.068 56.287 -0.374 0.000 0.938 139 K CB -0.128 32.039 32.500 -0.554 0.000 0.718 139 K HN 0.897 nan 8.250 nan 0.000 0.442 140 Y N 0.172 120.393 120.300 -0.133 0.000 2.190 140 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 140 Y C 2.756 178.627 175.900 -0.049 0.000 1.115 140 Y CA 1.016 59.063 58.100 -0.088 0.000 1.107 140 Y CB -0.729 37.666 38.460 -0.107 0.000 1.033 140 Y HN 0.306 nan 8.280 nan 0.000 0.502 141 C N -0.125 119.261 119.300 0.143 0.000 2.472 141 C HA 0.112 4.572 4.460 -0.000 0.000 0.278 141 C C 1.117 176.147 174.990 0.067 0.000 1.447 141 C CA 0.270 59.354 59.018 0.110 0.000 1.773 141 C CB -1.289 26.540 27.740 0.149 0.000 1.793 141 C HN 0.719 nan 8.230 nan 0.000 0.544 142 E N -0.924 119.295 120.200 0.031 0.000 3.916 142 E HA -0.170 4.180 4.350 -0.000 0.000 0.331 142 E C -0.390 176.179 176.600 -0.051 0.000 0.729 142 E CA 0.927 57.319 56.400 -0.013 0.000 1.222 142 E CB -0.784 28.906 29.700 -0.017 0.000 1.633 142 E HN 0.662 nan 8.360 nan 0.000 0.437 143 K N 1.603 121.969 120.400 -0.057 0.000 2.185 143 K HA 0.214 4.534 4.320 -0.000 0.000 0.271 143 K C 0.356 176.549 176.600 -0.678 0.000 1.013 143 K CA 0.133 56.236 56.287 -0.307 0.000 0.943 143 K CB 0.766 33.136 32.500 -0.218 0.000 0.998 143 K HN 0.278 nan 8.250 nan 0.000 0.468 144 E N 1.742 121.471 120.200 -0.784 0.000 2.212 144 E HA 0.573 4.922 4.350 -0.000 0.000 0.268 144 E C -1.094 174.952 176.600 -0.924 0.000 0.902 144 E CA -0.732 55.274 56.400 -0.658 0.000 0.779 144 E CB 0.981 30.540 29.700 -0.235 0.000 1.172 144 E HN 0.222 nan 8.360 nan 0.000 0.409 145 F N 0.376 120.380 119.950 0.091 0.000 2.588 145 F HA 0.319 4.846 4.527 0.000 0.000 0.314 145 F C 0.260 176.075 175.800 0.026 0.000 1.069 145 F CA -1.305 56.727 58.000 0.053 0.000 0.931 145 F CB 1.984 41.017 39.000 0.055 0.000 1.260 145 F HN 0.535 nan 8.300 nan 0.000 0.465 146 S N -0.730 115.081 115.700 0.185 0.000 2.546 146 S HA -0.053 4.417 4.470 -0.000 0.000 0.290 146 S C 0.962 175.598 174.600 0.060 0.000 1.290 146 S CA 0.151 58.408 58.200 0.095 0.000 1.069 146 S CB -0.070 63.154 63.200 0.041 0.000 0.846 146 S HN 0.937 nan 8.310 nan 0.000 0.495 147 H N 3.187 122.255 119.070 -0.002 0.000 2.518 147 H HA -0.113 4.443 4.556 -0.000 0.000 0.292 147 H C 1.225 176.500 175.328 -0.089 0.000 1.068 147 H CA 2.190 58.202 56.048 -0.059 0.000 1.275 147 H CB -0.506 29.205 29.762 -0.085 0.000 1.375 147 H HN 0.728 nan 8.280 nan 0.000 0.563 148 N N -0.161 118.166 118.700 -0.621 0.000 2.207 148 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 148 N C 1.954 177.308 175.510 -0.260 0.000 1.020 148 N CA 1.042 53.762 53.050 -0.550 0.000 0.858 148 N CB -0.044 38.245 38.487 -0.329 0.000 0.991 148 N HN 0.261 nan 8.380 nan 0.000 0.427 149 V N 0.842 120.670 119.914 -0.143 0.000 2.548 149 V HA 0.022 4.141 4.120 -0.000 0.000 0.249 149 V C 0.279 176.303 176.094 -0.117 0.000 1.055 149 V CA 0.583 62.830 62.300 -0.088 0.000 1.065 149 V CB -0.108 31.705 31.823 -0.017 0.000 0.681 149 V HN -0.010 nan 8.190 nan 0.000 0.462 150 V N 2.855 122.685 119.914 -0.140 0.000 2.475 150 V HA 0.019 4.139 4.120 -0.000 0.000 0.292 150 V C 0.565 176.564 176.094 -0.159 0.000 1.003 150 V CA 0.221 62.395 62.300 -0.210 0.000 1.120 150 V CB 0.081 31.712 31.823 -0.321 0.000 0.937 150 V HN 0.357 nan 8.190 nan 0.000 0.476 151 L N 5.163 126.315 121.223 -0.119 0.000 2.505 151 L HA 0.774 5.114 4.340 -0.000 0.000 0.226 151 L C 0.500 177.346 176.870 -0.040 0.000 1.211 151 L CA 1.092 55.893 54.840 -0.065 0.000 0.828 151 L CB 1.082 43.109 42.059 -0.053 0.000 1.331 151 L HN 0.853 nan 8.230 nan 0.000 0.513 152 A N -0.117 122.687 122.820 -0.026 0.000 3.742 152 A HA 0.717 5.037 4.320 -0.000 0.000 0.282 152 A C -1.517 176.046 177.584 -0.034 0.000 1.117 152 A CA -0.053 51.973 52.037 -0.018 0.000 0.624 152 A CB 1.019 20.004 19.000 -0.026 0.000 1.548 152 A HN 0.839 nan 8.150 nan 0.000 0.723 153 N N 0.000 118.667 118.700 -0.056 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.008 53.050 -0.070 0.000 0.885 153 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667