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 1zup_1_B DATA FIRST_RESID 4 DATA SEQUENCE RIERAERIES ELEEHVGDQT FVEESRFLEE DEQREGEILD QIIFVDGKRR DATA SEQUENCE SFVRITTDEG ITGIFAELCV GAVIWDREGG TKTLFSPDKP PVKERVLGFS DATA SEQUENCE QSFQEEGYEE VGGILFKVVK EGKDAXQSID LYXRSLEIEE VRKHXDKNIL DATA SEQUENCE IVKDGPAARE LPFEENVGPI GLVKNIGVTE LSKEDFKKLR FLKKGKRSKX DATA SEQUENCE FVSXXXXXXX KVGAYVKLID GEGIRGLVRL ETYXXDDNQI PYIRKVFDDL DATA SEQUENCE AKTLPHLTAD LPXXXLPENI LPIQFLEENL SYYLTDKNYX NTRLFAYIG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.318 176.300 0.030 0.000 0.893 4 R CA 0.000 56.113 56.100 0.022 0.000 0.921 4 R CB 0.000 30.314 30.300 0.023 0.000 0.687 5 I N 1.280 121.867 120.570 0.028 0.000 2.509 5 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 5 I C 0.688 176.827 176.117 0.037 0.000 1.020 5 I CA -0.745 60.574 61.300 0.032 0.000 1.088 5 I CB 2.633 40.647 38.000 0.022 0.000 1.267 5 I HN 0.809 nan 8.210 nan 0.000 0.430 6 E N 3.737 123.968 120.200 0.053 0.000 2.372 6 E HA 0.245 4.595 4.350 -0.000 0.000 0.201 6 E C 0.336 176.967 176.600 0.051 0.000 0.938 6 E CA 0.085 56.522 56.400 0.061 0.000 0.944 6 E CB 1.122 30.888 29.700 0.111 0.000 0.937 6 E HN 0.568 nan 8.360 nan 0.000 0.495 7 R N -1.028 119.500 120.500 0.046 0.000 2.663 7 R HA 0.679 5.019 4.340 -0.000 0.000 0.267 7 R C -2.036 174.277 176.300 0.023 0.000 1.038 7 R CA -0.072 56.048 56.100 0.033 0.000 0.886 7 R CB 2.126 32.451 30.300 0.041 0.000 1.249 7 R HN 0.229 nan 8.270 nan 0.000 0.463 8 A N 2.571 125.400 122.820 0.015 0.000 2.427 8 A HA 0.602 4.922 4.320 -0.000 0.000 0.298 8 A C -1.559 176.028 177.584 0.006 0.000 1.036 8 A CA -0.660 51.382 52.037 0.009 0.000 0.701 8 A CB 1.709 20.713 19.000 0.007 0.000 1.250 8 A HN 0.743 nan 8.150 nan 0.000 0.412 9 E N 1.045 121.247 120.200 0.003 0.000 2.356 9 E HA 0.422 4.772 4.350 -0.000 0.000 0.275 9 E C -0.660 175.939 176.600 -0.001 0.000 0.904 9 E CA -0.997 55.404 56.400 0.001 0.000 0.757 9 E CB 2.438 32.138 29.700 0.001 0.000 1.232 9 E HN 0.669 nan 8.360 nan 0.000 0.442 10 R N 2.501 123.000 120.500 -0.001 0.000 2.490 10 R HA 0.293 4.633 4.340 -0.000 0.000 0.280 10 R C -0.747 175.552 176.300 -0.003 0.000 1.077 10 R CA -0.192 55.907 56.100 -0.002 0.000 1.065 10 R CB 0.456 30.755 30.300 -0.001 0.000 1.003 10 R HN 0.547 nan 8.270 nan 0.000 0.470 11 I N 3.388 123.956 120.570 -0.004 0.000 2.331 11 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 11 I C 1.496 177.612 176.117 -0.002 0.000 0.998 11 I CA 0.236 61.534 61.300 -0.004 0.000 1.267 11 I CB 1.877 39.872 38.000 -0.009 0.000 1.386 11 I HN 0.908 nan 8.210 nan 0.000 0.476 12 E N 4.303 124.503 120.200 0.000 0.000 2.230 12 E HA 0.025 4.374 4.350 -0.000 0.000 0.192 12 E C 0.845 177.448 176.600 0.004 0.000 0.987 12 E CA 1.002 57.403 56.400 0.002 0.000 0.841 12 E CB 0.276 29.977 29.700 0.001 0.000 0.783 12 E HN 0.712 nan 8.360 nan 0.000 0.481 13 S N -1.508 114.196 115.700 0.006 0.000 2.625 13 S HA 0.380 4.850 4.470 -0.000 0.000 0.271 13 S C -0.256 174.351 174.600 0.012 0.000 1.161 13 S CA -0.249 57.956 58.200 0.009 0.000 0.820 13 S CB 1.525 64.733 63.200 0.012 0.000 1.137 13 S HN -0.014 nan 8.310 nan 0.000 0.470 14 E N 0.824 121.033 120.200 0.014 0.000 2.516 14 E HA 0.147 4.497 4.350 -0.000 0.000 0.199 14 E C 0.941 177.563 176.600 0.036 0.000 1.069 14 E CA 0.459 56.870 56.400 0.018 0.000 0.876 14 E CB -0.440 29.270 29.700 0.016 0.000 0.843 14 E HN 0.627 nan 8.360 nan 0.000 0.530 15 L N 0.604 121.850 121.223 0.038 0.000 2.700 15 L HA 0.167 4.507 4.340 -0.000 0.000 0.234 15 L C 0.753 177.664 176.870 0.069 0.000 1.156 15 L CA -0.144 54.729 54.840 0.054 0.000 0.946 15 L CB 0.200 42.280 42.059 0.035 0.000 1.216 15 L HN -0.143 nan 8.230 nan 0.000 0.493 16 E N 1.770 122.006 120.200 0.061 0.000 2.418 16 E HA 0.107 4.457 4.350 -0.000 0.000 0.261 16 E C 0.578 177.247 176.600 0.115 0.000 1.070 16 E CA 0.188 56.623 56.400 0.058 0.000 0.931 16 E CB 0.606 30.322 29.700 0.028 0.000 0.954 16 E HN 0.325 nan 8.360 nan 0.000 0.439 17 E N 2.295 122.547 120.200 0.087 0.000 2.765 17 E HA -0.129 4.221 4.350 -0.000 0.000 0.256 17 E C -0.589 176.118 176.600 0.179 0.000 0.935 17 E CA 0.362 56.828 56.400 0.110 0.000 0.954 17 E CB -0.345 29.385 29.700 0.050 0.000 0.908 17 E HN 0.333 nan 8.360 nan 0.000 0.500 18 H N 1.372 120.436 119.070 -0.011 0.000 3.362 18 H HA 0.265 4.821 4.556 -0.000 0.000 0.248 18 H C -0.017 175.302 175.328 -0.015 0.000 1.276 18 H CA -0.417 55.624 56.048 -0.011 0.000 1.520 18 H CB -0.722 29.035 29.762 -0.009 0.000 1.624 18 H HN 0.388 nan 8.280 nan 0.000 0.502 19 V N 2.970 122.918 119.914 0.055 0.000 2.555 19 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 19 V C 1.397 177.494 176.094 0.006 0.000 1.044 19 V CA -0.151 62.161 62.300 0.020 0.000 1.026 19 V CB 1.228 33.051 31.823 -0.001 0.000 0.981 19 V HN 0.858 nan 8.190 nan 0.000 0.480 20 G N 2.709 111.506 108.800 -0.005 0.000 2.477 20 G HA2 0.415 4.375 3.960 -0.000 0.000 0.304 20 G HA3 0.415 4.375 3.960 -0.000 0.000 0.304 20 G C -0.563 174.312 174.900 -0.042 0.000 1.175 20 G CA -0.637 44.453 45.100 -0.017 0.000 0.907 20 G HN 0.679 nan 8.290 nan 0.000 0.509 21 D N 0.224 120.600 120.400 -0.041 0.000 2.478 21 D HA 0.055 4.695 4.640 -0.000 0.000 0.234 21 D C 0.824 177.048 176.300 -0.127 0.000 1.154 21 D CA 0.737 54.704 54.000 -0.056 0.000 0.874 21 D CB 0.552 41.337 40.800 -0.025 0.000 1.198 21 D HN 0.300 nan 8.370 nan 0.000 0.455 22 Q N 0.463 120.145 119.800 -0.196 0.000 2.337 22 Q HA 0.181 4.521 4.340 -0.000 0.000 0.270 22 Q C -0.151 175.482 176.000 -0.611 0.000 1.002 22 Q CA 0.391 55.932 55.803 -0.436 0.000 0.888 22 Q CB 0.587 28.947 28.738 -0.631 0.000 1.222 22 Q HN 0.326 nan 8.270 nan 0.000 0.400 23 T N 2.786 116.946 114.554 -0.655 0.000 2.859 23 T HA 0.568 4.918 4.350 -0.000 0.000 0.281 23 T C -0.832 173.391 174.700 -0.794 0.000 1.005 23 T CA -0.334 61.451 62.100 -0.525 0.000 1.025 23 T CB 0.391 69.110 68.868 -0.249 0.000 0.977 23 T HN 0.257 nan 8.240 nan 0.000 0.458 24 F N 0.806 120.690 119.950 -0.110 0.000 2.661 24 F HA 0.781 5.308 4.527 -0.000 0.000 0.347 24 F C 0.142 175.904 175.800 -0.063 0.000 1.086 24 F CA -1.051 56.892 58.000 -0.096 0.000 1.016 24 F CB 1.190 40.137 39.000 -0.089 0.000 1.368 24 F HN 0.252 nan 8.300 nan 0.000 0.505 25 V N 0.479 120.495 119.914 0.170 0.000 2.960 25 V HA 0.543 4.663 4.120 -0.000 0.000 0.315 25 V C 0.683 176.813 176.094 0.060 0.000 1.087 25 V CA 0.205 62.548 62.300 0.071 0.000 0.982 25 V CB 1.535 33.370 31.823 0.020 0.000 1.039 25 V HN 0.876 nan 8.190 nan 0.000 0.437 26 E N 2.692 122.911 120.200 0.032 0.000 2.118 26 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 26 E C 0.722 177.329 176.600 0.011 0.000 0.992 26 E CA 1.939 58.350 56.400 0.019 0.000 0.804 26 E CB -0.444 nan 29.700 nan 0.000 0.741 26 E HN 1.463 nan 8.360 nan 0.000 0.458 27 E N -0.832 119.370 120.200 0.003 0.000 2.343 27 E HA 0.600 4.950 4.350 -0.000 0.000 0.278 27 E C -0.852 175.721 176.600 -0.045 0.000 0.910 27 E CA -0.104 56.293 56.400 -0.005 0.000 0.757 27 E CB 1.540 31.243 29.700 0.005 0.000 1.218 27 E HN 0.236 nan 8.360 nan 0.000 0.435 28 S N 0.738 116.386 115.700 -0.086 0.000 2.513 28 S HA 0.407 4.876 4.470 -0.000 0.000 0.276 28 S C 0.281 174.730 174.600 -0.253 0.000 1.254 28 S CA -0.446 57.589 58.200 -0.274 0.000 1.053 28 S CB 0.556 63.428 63.200 -0.547 0.000 0.958 28 S HN 0.450 nan 8.310 nan 0.000 0.491 29 R N 2.148 122.495 120.500 -0.256 0.000 4.231 29 R HA 0.240 4.580 4.340 -0.000 0.000 0.250 29 R C -0.851 175.397 176.300 -0.088 0.000 1.600 29 R CA -0.208 55.823 56.100 -0.115 0.000 1.523 29 R CB -0.261 29.998 30.300 -0.069 0.000 1.422 29 R HN 0.409 nan 8.270 nan 0.000 0.759 30 F N 0.519 120.483 119.950 0.024 0.000 2.485 30 F HA 0.079 4.606 4.527 -0.000 0.000 0.327 30 F C 1.078 176.885 175.800 0.012 0.000 1.203 30 F CA -0.379 57.634 58.000 0.021 0.000 1.295 30 F CB 0.530 39.543 39.000 0.022 0.000 1.191 30 F HN 0.104 nan 8.300 nan 0.000 0.588 31 L N 2.231 123.609 121.223 0.258 0.000 2.352 31 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 31 L C 1.154 178.078 176.870 0.090 0.000 1.109 31 L CA -0.255 54.661 54.840 0.126 0.000 0.952 31 L CB 0.276 42.381 42.059 0.077 0.000 1.314 31 L HN 0.647 nan 8.230 nan 0.000 0.427 32 E N 0.354 120.605 120.200 0.085 0.000 2.200 32 E HA -0.273 4.077 4.350 -0.000 0.000 0.211 32 E C 1.646 178.245 176.600 -0.003 0.000 1.048 32 E CA 1.907 58.326 56.400 0.032 0.000 0.851 32 E CB -0.352 29.369 29.700 0.035 0.000 0.747 32 E HN 0.820 nan 8.360 nan 0.000 0.462 33 E N 1.764 121.968 120.200 0.007 0.000 2.438 33 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 33 E C 0.063 176.659 176.600 -0.008 0.000 1.110 33 E CA 0.772 57.170 56.400 -0.003 0.000 0.893 33 E CB -1.558 28.143 29.700 0.003 0.000 0.990 33 E HN 0.502 nan 8.360 nan 0.000 0.490 34 D N 1.296 121.690 120.400 -0.011 0.000 2.854 34 D HA 0.118 4.757 4.640 -0.000 0.000 0.243 34 D C 0.232 176.523 176.300 -0.014 0.000 1.243 34 D CA 0.986 54.980 54.000 -0.011 0.000 0.883 34 D CB -0.772 nan 40.800 nan 0.000 1.145 34 D HN 0.529 nan 8.370 nan 0.000 0.555 35 E N 1.344 121.542 120.200 -0.003 0.000 2.127 35 E HA 0.532 4.882 4.350 -0.000 0.000 0.262 35 E C 0.813 177.418 176.600 0.008 0.000 1.144 35 E CA 0.187 56.586 56.400 -0.001 0.000 1.144 35 E CB -0.233 29.466 29.700 -0.001 0.000 1.297 35 E HN 1.146 nan 8.360 nan 0.000 0.469 36 Q N 0.598 120.403 119.800 0.008 0.000 2.613 36 Q HA 0.507 4.847 4.340 -0.000 0.000 0.228 36 Q C 0.816 176.825 176.000 0.015 0.000 1.318 36 Q CA 0.333 56.147 55.803 0.019 0.000 0.907 36 Q CB -1.273 nan 28.738 nan 0.000 1.593 36 Q HN 1.036 nan 8.270 nan 0.000 0.559 37 R N 0.959 121.470 120.500 0.019 0.000 2.649 37 R HA 0.439 4.779 4.340 -0.000 0.000 0.270 37 R C 0.114 176.427 176.300 0.022 0.000 1.105 37 R CA -0.063 56.047 56.100 0.017 0.000 1.193 37 R CB 0.129 nan 30.300 nan 0.000 1.120 37 R HN 0.847 nan 8.270 nan 0.000 0.561 38 E N -0.554 119.657 120.200 0.019 0.000 2.374 38 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 38 E C 0.350 176.964 176.600 0.023 0.000 1.101 38 E CA 0.354 56.766 56.400 0.021 0.000 0.907 38 E CB 1.423 31.134 29.700 0.018 0.000 1.014 38 E HN 0.778 nan 8.360 nan 0.000 0.427 39 G N 0.298 109.111 108.800 0.023 0.000 2.940 39 G HA2 0.560 4.520 3.960 -0.000 0.000 0.164 39 G HA3 0.560 4.520 3.960 -0.000 0.000 0.164 39 G C -0.113 174.796 174.900 0.014 0.000 1.326 39 G CA 0.497 45.611 45.100 0.023 0.000 1.020 39 G HN 0.604 nan 8.290 nan 0.000 0.586 40 E N -1.680 118.525 120.200 0.009 0.000 4.039 40 E HA 0.757 5.107 4.350 -0.000 0.000 0.144 40 E C -0.799 175.787 176.600 -0.024 0.000 1.036 40 E CA -0.441 55.958 56.400 -0.001 0.000 0.882 40 E CB 0.520 nan 29.700 nan 0.000 1.874 40 E HN 0.560 nan 8.360 nan 0.000 0.392 41 I N 0.741 121.308 120.570 -0.005 0.000 2.569 41 I HA 0.630 4.799 4.170 -0.000 0.000 0.290 41 I C 0.227 176.397 176.117 0.089 0.000 1.088 41 I CA -1.090 60.217 61.300 0.012 0.000 1.047 41 I CB 1.357 39.352 38.000 -0.010 0.000 1.237 41 I HN 0.795 nan 8.210 nan 0.000 0.421 42 L N 2.839 124.151 121.223 0.148 0.000 2.439 42 L HA 0.466 4.805 4.340 -0.000 0.000 0.269 42 L C 1.140 178.163 176.870 0.254 0.000 1.179 42 L CA 0.830 55.783 54.840 0.189 0.000 0.828 42 L CB -0.353 41.821 42.059 0.192 0.000 1.106 42 L HN 0.922 nan 8.230 nan 0.000 0.467 43 D N 0.727 121.198 120.400 0.118 0.000 2.149 43 D HA 0.205 4.845 4.640 -0.000 0.000 0.201 43 D C 0.857 177.108 176.300 -0.081 0.000 0.972 43 D CA 1.607 55.606 54.000 -0.000 0.000 0.835 43 D CB 0.091 nan 40.800 nan 0.000 0.966 43 D HN 0.827 nan 8.370 nan 0.000 0.476 44 Q N -1.471 118.379 119.800 0.082 0.000 2.352 44 Q HA 0.631 4.971 4.340 -0.000 0.000 0.270 44 Q C -1.715 174.417 176.000 0.220 0.000 1.006 44 Q CA -0.413 55.445 55.803 0.091 0.000 0.880 44 Q CB 3.029 31.760 28.738 -0.012 0.000 1.392 44 Q HN 0.419 nan 8.270 nan 0.000 0.401 45 I N 2.498 123.258 120.570 0.316 0.000 2.582 45 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 45 I C -0.798 175.218 176.117 -0.168 0.000 1.066 45 I CA -0.743 60.537 61.300 -0.035 0.000 1.053 45 I CB 2.079 39.889 38.000 -0.317 0.000 1.241 45 I HN 0.456 nan 8.210 nan 0.000 0.421 46 I N 5.477 125.897 120.570 -0.251 0.000 2.331 46 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 46 I C -0.924 175.023 176.117 -0.283 0.000 0.998 46 I CA -0.248 60.944 61.300 -0.179 0.000 1.267 46 I CB 0.717 38.639 38.000 -0.131 0.000 1.386 46 I HN 0.290 nan 8.210 nan 0.000 0.476 47 F N 5.659 125.654 119.950 0.074 0.000 2.436 47 F HA 0.579 5.106 4.527 -0.000 0.000 0.340 47 F C -0.007 175.845 175.800 0.088 0.000 1.113 47 F CA -0.771 57.276 58.000 0.077 0.000 1.022 47 F CB 1.632 40.683 39.000 0.084 0.000 1.128 47 F HN 0.003 nan 8.300 nan 0.000 0.466 48 V N 2.593 122.669 119.914 0.269 0.000 2.656 48 V HA 0.595 4.715 4.120 -0.000 0.000 0.307 48 V C -0.891 175.304 176.094 0.168 0.000 1.051 48 V CA -0.507 61.914 62.300 0.202 0.000 0.893 48 V CB 2.015 33.940 31.823 0.169 0.000 0.999 48 V HN 0.760 nan 8.190 nan 0.000 0.426 49 D N 1.153 121.633 120.400 0.132 0.000 2.713 49 D HA 0.681 5.321 4.640 -0.000 0.000 0.306 49 D C -0.692 175.639 176.300 0.052 0.000 1.299 49 D CA 0.037 54.090 54.000 0.088 0.000 0.823 49 D CB 2.568 43.421 40.800 0.089 0.000 1.353 49 D HN 0.840 nan 8.370 nan 0.000 0.447 50 G N 0.742 109.559 108.800 0.029 0.000 2.667 50 G HA2 0.576 4.536 3.960 -0.000 0.000 0.298 50 G HA3 0.576 4.536 3.960 -0.000 0.000 0.298 50 G C -1.227 173.675 174.900 0.003 0.000 1.377 50 G CA -0.513 44.590 45.100 0.005 0.000 0.964 50 G HN 0.198 nan 8.290 nan 0.000 0.493 51 K N 0.678 121.075 120.400 -0.005 0.000 2.270 51 K HA 0.470 4.790 4.320 -0.000 0.000 0.255 51 K C -0.601 175.996 176.600 -0.005 0.000 0.936 51 K CA -0.764 55.520 56.287 -0.004 0.000 0.809 51 K CB 2.856 35.355 32.500 -0.002 0.000 1.131 51 K HN 0.644 nan 8.250 nan 0.000 0.427 52 R N 2.277 122.767 120.500 -0.017 0.000 2.637 52 R HA 0.401 4.741 4.340 -0.000 0.000 0.291 52 R C -0.993 175.261 176.300 -0.077 0.000 0.963 52 R CA -0.655 55.428 56.100 -0.028 0.000 0.901 52 R CB 1.673 31.958 30.300 -0.025 0.000 1.160 52 R HN 0.614 nan 8.270 nan 0.000 0.457 53 R N 1.885 122.306 120.500 -0.132 0.000 2.621 53 R HA 0.378 4.718 4.340 -0.000 0.000 0.292 53 R C -1.452 174.527 176.300 -0.536 0.000 0.969 53 R CA -0.453 55.454 56.100 -0.321 0.000 0.887 53 R CB 2.147 32.230 30.300 -0.363 0.000 1.180 53 R HN 0.626 nan 8.270 nan 0.000 0.450 54 S N 3.661 119.040 115.700 -0.535 0.000 2.454 54 S HA 0.425 4.895 4.470 -0.000 0.000 0.306 54 S C -0.464 173.846 174.600 -0.483 0.000 1.100 54 S CA -0.575 57.389 58.200 -0.393 0.000 1.087 54 S CB 0.999 64.091 63.200 -0.180 0.000 1.019 54 S HN 0.538 nan 8.310 nan 0.000 0.480 55 F N 1.464 121.426 119.950 0.020 0.000 2.482 55 F HA 0.409 4.935 4.527 -0.000 0.000 0.278 55 F C 0.479 176.259 175.800 -0.033 0.000 0.969 55 F CA 0.039 58.036 58.000 -0.005 0.000 1.223 55 F CB 0.240 39.226 39.000 -0.023 0.000 1.140 55 F HN 0.291 nan 8.300 nan 0.000 0.672 56 V N 0.427 120.437 119.914 0.159 0.000 2.808 56 V HA 0.420 4.540 4.120 -0.000 0.000 0.308 56 V C -0.820 175.330 176.094 0.093 0.000 1.099 56 V CA -1.044 61.292 62.300 0.060 0.000 0.920 56 V CB 2.426 34.148 31.823 -0.168 0.000 1.014 56 V HN 0.089 nan 8.190 nan 0.000 0.425 57 R N 4.453 124.995 120.500 0.070 0.000 2.393 57 R HA 0.789 5.129 4.340 -0.000 0.000 0.310 57 R C -0.792 175.547 176.300 0.066 0.000 0.968 57 R CA -0.439 55.681 56.100 0.032 0.000 0.867 57 R CB 1.323 31.637 30.300 0.022 0.000 1.124 57 R HN 0.848 nan 8.270 nan 0.000 0.450 58 I N -0.475 120.119 120.570 0.040 0.000 2.957 58 I HA 0.615 4.785 4.170 -0.000 0.000 0.310 58 I C -0.946 175.214 176.117 0.072 0.000 1.063 58 I CA -0.823 60.526 61.300 0.081 0.000 1.033 58 I CB 2.688 40.760 38.000 0.120 0.000 1.230 58 I HN 0.372 nan 8.210 nan 0.000 0.447 59 T N 1.927 116.535 114.554 0.089 0.000 2.812 59 T HA 0.446 4.795 4.350 -0.000 0.000 0.282 59 T C 0.079 174.837 174.700 0.098 0.000 0.990 59 T CA -0.528 61.624 62.100 0.087 0.000 0.960 59 T CB 1.500 70.406 68.868 0.065 0.000 0.948 59 T HN 0.911 nan 8.240 nan 0.000 0.438 60 T N -0.623 113.994 114.554 0.106 0.000 2.824 60 T HA 0.229 4.579 4.350 -0.000 0.000 0.277 60 T C 1.222 175.961 174.700 0.064 0.000 0.975 60 T CA -0.584 61.573 62.100 0.094 0.000 0.966 60 T CB 0.691 69.616 68.868 0.095 0.000 1.054 60 T HN 0.596 nan 8.240 nan 0.000 0.533 61 D N -0.450 119.982 120.400 0.054 0.000 2.348 61 D HA -0.110 4.529 4.640 -0.000 0.000 0.216 61 D C 1.073 177.386 176.300 0.021 0.000 0.970 61 D CA 0.612 54.633 54.000 0.035 0.000 0.889 61 D CB -0.106 40.712 40.800 0.029 0.000 0.912 61 D HN 0.667 nan 8.370 nan 0.000 0.524 62 E N -0.045 120.167 120.200 0.019 0.000 2.465 62 E HA 0.184 4.534 4.350 -0.000 0.000 0.191 62 E C 1.424 178.033 176.600 0.015 0.000 1.053 62 E CA 0.523 56.925 56.400 0.004 0.000 0.869 62 E CB 0.353 30.041 29.700 -0.020 0.000 0.977 62 E HN 0.520 nan 8.360 nan 0.000 0.483 63 G N 1.528 110.346 108.800 0.029 0.000 2.179 63 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 63 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 63 G C 0.334 175.263 174.900 0.049 0.000 0.977 63 G CA -0.065 45.056 45.100 0.034 0.000 0.641 63 G HN 0.199 nan 8.290 nan 0.000 0.533 64 I N 2.185 122.793 120.570 0.063 0.000 2.496 64 I HA 0.278 4.448 4.170 -0.000 0.000 0.285 64 I C 1.006 177.209 176.117 0.142 0.000 1.080 64 I CA 0.004 61.362 61.300 0.095 0.000 1.404 64 I CB 0.440 38.491 38.000 0.084 0.000 1.403 64 I HN -0.007 nan 8.210 nan 0.000 0.539 65 T N 5.710 120.344 114.554 0.135 0.000 2.817 65 T HA 0.560 4.910 4.350 -0.000 0.000 0.293 65 T C 0.452 175.222 174.700 0.118 0.000 0.964 65 T CA -0.398 61.762 62.100 0.100 0.000 1.085 65 T CB 1.216 70.107 68.868 0.038 0.000 0.921 65 T HN 0.871 nan 8.240 nan 0.000 0.502 66 G N 1.809 110.584 108.800 -0.042 0.000 2.519 66 G HA2 0.734 4.694 3.960 -0.000 0.000 0.307 66 G HA3 0.734 4.694 3.960 -0.000 0.000 0.307 66 G C -1.242 173.361 174.900 -0.496 0.000 1.266 66 G CA -0.681 44.086 45.100 -0.555 0.000 0.970 66 G HN 0.720 nan 8.290 nan 0.000 0.481 67 I N 0.891 121.073 120.570 -0.647 0.000 2.468 67 I HA 0.270 4.440 4.170 -0.000 0.000 0.285 67 I C -1.035 174.788 176.117 -0.490 0.000 1.039 67 I CA -0.526 60.536 61.300 -0.398 0.000 1.074 67 I CB 2.092 39.948 38.000 -0.240 0.000 1.228 67 I HN 0.265 nan 8.210 nan 0.000 0.436 68 F N 5.269 125.041 119.950 -0.296 0.000 2.445 68 F HA 0.590 5.117 4.527 -0.000 0.000 0.359 68 F C 0.762 176.582 175.800 0.033 0.000 1.101 68 F CA 0.120 57.934 58.000 -0.311 0.000 1.177 68 F CB 1.042 39.714 39.000 -0.547 0.000 1.110 68 F HN 0.493 nan 8.300 nan 0.000 0.522 69 A N 3.197 126.200 122.820 0.306 0.000 2.552 69 A HA 0.786 5.106 4.320 -0.000 0.000 0.288 69 A C -1.339 176.514 177.584 0.448 0.000 1.193 69 A CA -0.704 51.508 52.037 0.292 0.000 0.713 69 A CB 1.977 21.005 19.000 0.046 0.000 1.305 69 A HN 0.626 nan 8.150 nan 0.000 0.424 70 E N 0.048 120.433 120.200 0.309 0.000 2.308 70 E HA 0.623 4.973 4.350 -0.000 0.000 0.275 70 E C -2.037 174.646 176.600 0.138 0.000 0.890 70 E CA -0.475 56.096 56.400 0.283 0.000 0.754 70 E CB 1.592 31.563 29.700 0.452 0.000 1.207 70 E HN 0.587 nan 8.360 nan 0.000 0.426 71 L N 3.087 124.382 121.223 0.120 0.000 2.365 71 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 71 L C -0.807 176.089 176.870 0.043 0.000 1.000 71 L CA -1.099 53.786 54.840 0.074 0.000 0.819 71 L CB 1.960 44.076 42.059 0.096 0.000 1.284 71 L HN 0.562 nan 8.230 nan 0.000 0.418 72 C N 3.930 123.234 119.300 0.007 0.000 2.346 72 C HA 0.793 5.253 4.460 -0.000 0.000 0.326 72 C C -0.375 174.569 174.990 -0.076 0.000 1.224 72 C CA -0.279 58.714 59.018 -0.042 0.000 1.408 72 C CB 1.000 28.721 27.740 -0.031 0.000 2.089 72 C HN 0.608 nan 8.230 nan 0.000 0.456 73 V N 5.864 125.713 119.914 -0.107 0.000 2.680 73 V HA 1.006 5.126 4.120 -0.000 0.000 0.309 73 V C 0.646 176.669 176.094 -0.118 0.000 1.052 73 V CA 0.582 62.834 62.300 -0.081 0.000 0.908 73 V CB 1.728 33.519 31.823 -0.053 0.000 1.001 73 V HN 1.204 nan 8.190 nan 0.000 0.431 74 G N 2.273 111.053 108.800 -0.033 0.000 2.494 74 G HA2 0.822 4.782 3.960 -0.000 0.000 0.308 74 G HA3 0.822 4.782 3.960 -0.000 0.000 0.308 74 G C -1.534 173.519 174.900 0.255 0.000 1.263 74 G CA 0.106 45.249 45.100 0.072 0.000 0.840 74 G HN 1.241 nan 8.290 nan 0.000 0.479 75 A N -1.180 121.902 122.820 0.437 0.000 2.515 75 A HA 0.921 5.241 4.320 -0.000 0.000 0.298 75 A C -0.508 177.225 177.584 0.248 0.000 1.059 75 A CA -0.026 52.196 52.037 0.307 0.000 0.698 75 A CB 1.608 20.731 19.000 0.205 0.000 1.289 75 A HN 2.224 nan 8.150 nan 0.000 0.404 76 V N -0.256 119.789 119.914 0.219 0.000 2.919 76 V HA 0.826 4.946 4.120 -0.000 0.000 0.316 76 V C -0.443 175.760 176.094 0.181 0.000 1.077 76 V CA -0.997 61.413 62.300 0.185 0.000 0.977 76 V CB 1.677 33.687 31.823 0.312 0.000 1.039 76 V HN 0.754 nan 8.190 nan 0.000 0.441 77 I N 1.564 122.211 120.570 0.129 0.000 2.331 77 I HA 0.442 4.611 4.170 -0.000 0.000 0.292 77 I C -0.468 175.794 176.117 0.241 0.000 0.998 77 I CA -0.447 60.928 61.300 0.124 0.000 1.267 77 I CB 0.802 38.813 38.000 0.018 0.000 1.386 77 I HN 1.075 nan 8.210 nan 0.000 0.476 78 W N 6.603 127.987 121.300 0.140 0.000 2.448 78 W HA 0.548 5.208 4.660 -0.000 0.000 0.339 78 W C -1.246 175.305 176.519 0.054 0.000 1.124 78 W CA -0.015 57.416 57.345 0.145 0.000 1.262 78 W CB 1.351 31.008 29.460 0.328 0.000 1.251 78 W HN 0.539 nan 8.180 nan 0.000 0.597 79 D N 1.993 121.691 120.400 -1.170 0.000 2.763 79 D HA 0.090 4.730 4.640 -0.000 0.000 0.235 79 D C 0.857 176.260 176.300 -1.495 0.000 1.334 79 D CA -0.463 52.905 54.000 -1.052 0.000 0.950 79 D CB 1.821 42.323 40.800 -0.497 0.000 1.433 79 D HN 0.201 nan 8.370 nan 0.000 0.580 80 R N 2.218 121.865 120.500 -1.421 0.000 2.133 80 R HA -0.110 4.230 4.340 -0.000 0.000 0.247 80 R C 0.389 176.473 176.300 -0.360 0.000 1.151 80 R CA 2.237 57.922 56.100 -0.691 0.000 0.971 80 R CB -0.838 29.310 30.300 -0.254 0.000 0.866 80 R HN 0.609 nan 8.270 nan 0.000 0.447 81 E N -1.658 118.340 120.200 -0.337 0.000 2.186 81 E HA 0.512 4.862 4.350 -0.000 0.000 0.255 81 E C 0.560 177.022 176.600 -0.230 0.000 0.881 81 E CA -0.379 55.892 56.400 -0.214 0.000 0.752 81 E CB 0.684 nan 29.700 nan 0.000 1.176 81 E HN 0.969 nan 8.360 nan 0.000 0.421 82 G N 1.211 109.885 108.800 -0.210 0.000 2.147 82 G HA2 0.305 4.265 3.960 -0.000 0.000 0.128 82 G HA3 0.305 4.265 3.960 -0.000 0.000 0.128 82 G C 1.238 176.009 174.900 -0.215 0.000 1.026 82 G CA 0.715 45.703 45.100 -0.187 0.000 0.693 82 G HN 2.117 nan 8.290 nan 0.000 0.499 83 G N -0.502 108.157 108.800 -0.235 0.000 2.632 83 G HA2 0.134 4.094 3.960 -0.000 0.000 0.322 83 G HA3 0.134 4.094 3.960 -0.000 0.000 0.322 83 G C 0.649 175.441 174.900 -0.180 0.000 1.326 83 G CA 1.726 46.717 45.100 -0.182 0.000 0.986 83 G HN 2.308 nan 8.290 nan 0.000 0.541 84 T N -1.231 113.264 114.554 -0.098 0.000 2.876 84 T HA 0.856 5.206 4.350 -0.000 0.000 0.289 84 T C -0.420 174.239 174.700 -0.070 0.000 1.014 84 T CA 1.061 63.160 62.100 -0.002 0.000 0.986 84 T CB 1.569 70.526 68.868 0.147 0.000 1.021 84 T HN 1.941 nan 8.240 nan 0.000 0.458 85 K N 1.436 121.883 120.400 0.078 0.000 2.508 85 K HA 0.780 5.100 4.320 -0.000 0.000 0.260 85 K C 0.139 176.805 176.600 0.110 0.000 0.949 85 K CA -0.512 55.850 56.287 0.125 0.000 0.834 85 K CB 0.940 33.452 32.500 0.020 0.000 1.365 85 K HN 1.204 nan 8.250 nan 0.000 0.437 86 T N -0.507 114.043 114.554 -0.006 0.000 2.901 86 T HA 0.432 4.782 4.350 -0.000 0.000 0.301 86 T C 0.489 174.906 174.700 -0.473 0.000 1.012 86 T CA -0.434 61.362 62.100 -0.506 0.000 1.135 86 T CB 0.066 68.253 68.868 -1.135 0.000 0.936 86 T HN 0.460 nan 8.240 nan 0.000 0.539 87 L N 4.059 125.019 121.223 -0.438 0.000 2.998 87 L HA 0.395 4.734 4.340 -0.000 0.000 0.234 87 L C -0.694 176.197 176.870 0.034 0.000 1.350 87 L CA -0.391 54.382 54.840 -0.113 0.000 1.202 87 L CB -1.192 40.896 42.059 0.049 0.000 1.583 87 L HN 0.772 nan 8.230 nan 0.000 0.456 88 F N -3.249 116.720 119.950 0.032 0.000 2.978 88 F HA 0.724 5.251 4.527 -0.000 0.000 0.324 88 F C -0.704 175.110 175.800 0.022 0.000 1.157 88 F CA -1.132 56.858 58.000 -0.016 0.000 0.879 88 F CB 0.709 39.642 39.000 -0.113 0.000 1.364 88 F HN -0.162 nan 8.300 nan 0.000 0.465 89 S N -1.904 113.988 115.700 0.319 0.000 2.611 89 S HA 0.544 5.014 4.470 -0.000 0.000 0.270 89 S C -3.026 171.761 174.600 0.312 0.000 1.131 89 S CA -1.061 57.300 58.200 0.269 0.000 0.826 89 S CB 1.548 64.829 63.200 0.135 0.000 1.095 89 S HN 0.394 nan 8.310 nan 0.000 0.461 90 P HA 0.002 nan 4.420 nan 0.000 0.217 90 P C 1.394 178.806 177.300 0.186 0.000 1.148 90 P CA 2.361 65.647 63.100 0.310 0.000 0.828 90 P CB -0.507 31.304 31.700 0.185 0.000 0.783 91 D N -1.018 119.460 120.400 0.130 0.000 2.224 91 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 91 D C 1.314 177.657 176.300 0.072 0.000 0.965 91 D CA 1.533 55.584 54.000 0.085 0.000 0.852 91 D CB -0.721 nan 40.800 nan 0.000 0.947 91 D HN 0.348 nan 8.370 nan 0.000 0.494 92 K N 1.113 121.563 120.400 0.083 0.000 2.920 92 K HA 0.555 4.875 4.320 -0.000 0.000 0.175 92 K C -3.084 173.536 176.600 0.033 0.000 1.099 92 K CA -1.165 55.156 56.287 0.058 0.000 0.939 92 K CB 0.494 33.034 32.500 0.067 0.000 1.148 92 K HN 0.313 nan 8.250 nan 0.000 0.613 93 P HA 0.301 nan 4.420 nan 0.000 0.274 93 P C -2.587 174.510 177.300 -0.338 0.000 1.231 93 P CA -1.096 61.842 63.100 -0.270 0.000 0.790 93 P CB 0.577 32.175 31.700 -0.171 0.000 0.951 94 P HA 0.039 nan 4.420 nan 0.000 0.272 94 P C -0.176 176.930 177.300 -0.322 0.000 1.230 94 P CA -0.125 62.663 63.100 -0.519 0.000 0.788 94 P CB 0.343 31.471 31.700 -0.954 0.000 0.949 95 V N 1.853 121.652 119.914 -0.193 0.000 2.720 95 V HA -0.035 4.085 4.120 -0.000 0.000 0.307 95 V C 0.918 176.952 176.094 -0.101 0.000 1.071 95 V CA 0.831 63.065 62.300 -0.110 0.000 1.199 95 V CB -0.656 31.125 31.823 -0.070 0.000 0.900 95 V HN 0.607 nan 8.190 nan 0.000 0.494 96 K N 4.460 124.831 120.400 -0.049 0.000 2.565 96 K HA 0.504 4.824 4.320 -0.000 0.000 0.249 96 K C -1.060 175.556 176.600 0.027 0.000 0.958 96 K CA -0.559 55.723 56.287 -0.008 0.000 0.806 96 K CB 1.689 34.186 32.500 -0.004 0.000 1.194 96 K HN 0.799 nan 8.250 nan 0.000 0.434 97 E N 3.021 123.260 120.200 0.066 0.000 2.272 97 E HA 0.325 4.675 4.350 -0.000 0.000 0.269 97 E C -1.250 175.409 176.600 0.099 0.000 0.877 97 E CA -1.140 55.316 56.400 0.092 0.000 0.755 97 E CB 2.002 31.808 29.700 0.178 0.000 1.192 97 E HN 0.326 nan 8.360 nan 0.000 0.422 98 R N 1.089 121.612 120.500 0.039 0.000 2.265 98 R HA 0.365 4.705 4.340 -0.000 0.000 0.319 98 R C -0.506 175.877 176.300 0.138 0.000 1.006 98 R CA -0.432 55.693 56.100 0.041 0.000 0.880 98 R CB 1.120 31.180 30.300 -0.400 0.000 1.077 98 R HN 0.336 nan 8.270 nan 0.000 0.454 99 V N 0.852 120.934 119.914 0.279 0.000 3.001 99 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 99 V C -1.363 174.755 176.094 0.039 0.000 1.099 99 V CA -1.201 61.148 62.300 0.082 0.000 0.989 99 V CB 2.173 33.944 31.823 -0.087 0.000 1.040 99 V HN 0.517 nan 8.190 nan 0.000 0.434 100 L N 3.392 124.459 121.223 -0.261 0.000 2.345 100 L HA 0.911 5.251 4.340 -0.000 0.000 0.274 100 L C 0.310 176.733 176.870 -0.745 0.000 0.999 100 L CA 0.110 54.531 54.840 -0.699 0.000 0.849 100 L CB 0.824 42.361 42.059 -0.870 0.000 1.220 100 L HN 1.112 nan 8.230 nan 0.000 0.422 101 G N 3.694 112.071 108.800 -0.705 0.000 2.372 101 G HA2 0.551 4.511 3.960 -0.000 0.000 0.283 101 G HA3 0.551 4.511 3.960 -0.000 0.000 0.283 101 G C -1.200 173.233 174.900 -0.778 0.000 1.177 101 G CA -0.133 44.640 45.100 -0.545 0.000 0.842 101 G HN 0.402 nan 8.290 nan 0.000 0.503 102 F N -0.003 119.797 119.950 -0.250 0.000 2.629 102 F HA 0.526 5.053 4.527 -0.000 0.000 0.316 102 F C 0.836 176.582 175.800 -0.090 0.000 1.081 102 F CA -0.929 56.947 58.000 -0.208 0.000 0.954 102 F CB 1.955 40.779 39.000 -0.294 0.000 1.337 102 F HN 0.609 nan 8.300 nan 0.000 0.474 103 S N 0.953 116.762 115.700 0.181 0.000 2.596 103 S HA 0.053 4.523 4.470 -0.000 0.000 0.260 103 S C 0.899 175.582 174.600 0.137 0.000 1.336 103 S CA -0.315 57.953 58.200 0.113 0.000 0.993 103 S CB 0.687 63.937 63.200 0.083 0.000 0.923 103 S HN 0.773 nan 8.310 nan 0.000 0.567 104 Q N 0.398 120.251 119.800 0.087 0.000 2.500 104 Q HA -0.032 4.308 4.340 -0.000 0.000 0.213 104 Q C 1.421 177.458 176.000 0.062 0.000 0.974 104 Q CA 1.342 57.191 55.803 0.077 0.000 0.918 104 Q CB -0.660 28.105 28.738 0.045 0.000 0.980 104 Q HN 0.604 nan 8.270 nan 0.000 0.505 105 S N 0.540 116.276 115.700 0.061 0.000 2.474 105 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 105 S C 0.209 174.815 174.600 0.010 0.000 0.997 105 S CA -0.048 58.168 58.200 0.026 0.000 0.949 105 S CB -0.376 62.839 63.200 0.025 0.000 0.766 105 S HN 0.504 nan 8.310 nan 0.000 0.517 106 F N 2.714 122.587 119.950 -0.129 0.000 2.543 106 F HA 0.110 4.637 4.527 -0.000 0.000 0.375 106 F C 1.279 176.972 175.800 -0.179 0.000 1.075 106 F CA -0.272 57.569 58.000 -0.265 0.000 1.225 106 F CB 0.615 39.319 39.000 -0.493 0.000 1.099 106 F HN -0.039 nan 8.300 nan 0.000 0.561 107 Q N 3.947 123.260 119.800 -0.812 0.000 2.432 107 Q HA 0.042 4.382 4.340 -0.000 0.000 0.205 107 Q C 0.002 175.695 176.000 -0.511 0.000 0.945 107 Q CA 0.763 56.259 55.803 -0.513 0.000 0.924 107 Q CB 0.035 28.538 28.738 -0.392 0.000 1.016 107 Q HN 0.741 nan 8.270 nan 0.000 0.503 108 E N -0.213 119.474 120.200 -0.855 0.000 2.281 108 E HA 0.625 4.975 4.350 -0.000 0.000 0.257 108 E C -0.255 176.367 176.600 0.037 0.000 0.971 108 E CA -0.293 55.900 56.400 -0.346 0.000 0.839 108 E CB 0.973 30.478 29.700 -0.325 0.000 1.238 108 E HN 0.055 nan 8.360 nan 0.000 0.412 109 E N -0.606 119.646 120.200 0.087 0.000 2.429 109 E HA 0.630 4.980 4.350 -0.000 0.000 0.276 109 E C 0.135 176.792 176.600 0.095 0.000 0.953 109 E CA -0.526 55.935 56.400 0.101 0.000 0.787 109 E CB 1.550 31.277 29.700 0.045 0.000 1.307 109 E HN 0.877 nan 8.360 nan 0.000 0.458 110 G N -0.729 108.092 108.800 0.034 0.000 2.545 110 G HA2 0.071 4.031 3.960 -0.000 0.000 0.211 110 G HA3 0.071 4.031 3.960 -0.000 0.000 0.211 110 G C -1.022 173.806 174.900 -0.119 0.000 1.167 110 G CA -0.111 45.020 45.100 0.051 0.000 1.151 110 G HN 1.263 nan 8.290 nan 0.000 0.581 111 Y N 0.937 121.282 120.300 0.075 0.000 2.462 111 Y HA 0.692 5.242 4.550 -0.000 0.000 0.346 111 Y C -0.027 175.942 175.900 0.115 0.000 0.976 111 Y CA -0.727 57.421 58.100 0.079 0.000 1.044 111 Y CB 2.286 40.777 38.460 0.052 0.000 1.230 111 Y HN 0.397 nan 8.280 nan 0.000 0.455 112 E N 2.553 122.924 120.200 0.285 0.000 2.133 112 E HA 0.096 4.446 4.350 -0.000 0.000 0.274 112 E C -0.957 175.837 176.600 0.323 0.000 0.930 112 E CA -0.526 56.041 56.400 0.279 0.000 0.770 112 E CB 1.614 31.471 29.700 0.261 0.000 1.104 112 E HN 0.593 nan 8.360 nan 0.000 0.403 113 E N 3.870 124.198 120.200 0.213 0.000 2.089 113 E HA 0.223 4.573 4.350 -0.000 0.000 0.284 113 E C -1.217 175.441 176.600 0.097 0.000 1.023 113 E CA -0.462 56.021 56.400 0.139 0.000 0.819 113 E CB 0.728 30.457 29.700 0.049 0.000 1.076 113 E HN 0.109 nan 8.360 nan 0.000 0.396 114 V N 3.268 123.252 119.914 0.117 0.000 2.444 114 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 114 V C 0.838 176.796 176.094 -0.226 0.000 1.022 114 V CA -0.157 62.100 62.300 -0.072 0.000 0.850 114 V CB 1.473 33.204 31.823 -0.153 0.000 0.992 114 V HN 0.891 nan 8.190 nan 0.000 0.426 115 G N 3.599 112.019 108.800 -0.635 0.000 2.305 115 G HA2 0.058 4.018 3.960 -0.000 0.000 0.287 115 G HA3 0.058 4.018 3.960 -0.000 0.000 0.287 115 G C 1.184 175.836 174.900 -0.413 0.000 1.036 115 G CA 0.812 45.371 45.100 -0.902 0.000 0.887 115 G HN 2.344 nan 8.290 nan 0.000 0.505 116 G N -1.756 106.858 108.800 -0.310 0.000 2.179 116 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 116 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 116 G C 0.371 175.196 174.900 -0.125 0.000 0.977 116 G CA 0.523 45.522 45.100 -0.167 0.000 0.641 116 G HN 1.339 nan 8.290 nan 0.000 0.533 117 I N 1.437 121.934 120.570 -0.121 0.000 2.377 117 I HA 0.453 4.623 4.170 -0.000 0.000 0.293 117 I C 0.527 176.565 176.117 -0.131 0.000 0.987 117 I CA -1.012 60.184 61.300 -0.174 0.000 1.185 117 I CB 1.521 39.366 38.000 -0.258 0.000 1.341 117 I HN -0.065 nan 8.210 nan 0.000 0.455 118 L N 6.135 127.258 121.223 -0.167 0.000 2.276 118 L HA 0.434 4.774 4.340 -0.000 0.000 0.286 118 L C -0.996 175.834 176.870 -0.067 0.000 1.061 118 L CA -0.250 54.596 54.840 0.009 0.000 0.807 118 L CB 0.372 42.445 42.059 0.023 0.000 1.177 118 L HN 0.388 nan 8.230 nan 0.000 0.429 119 F N 2.303 122.369 119.950 0.193 0.000 2.449 119 F HA 0.355 4.882 4.527 -0.000 0.000 0.342 119 F C 0.471 176.241 175.800 -0.049 0.000 1.127 119 F CA -0.714 57.346 58.000 0.101 0.000 0.975 119 F CB 1.612 40.695 39.000 0.139 0.000 1.146 119 F HN 0.383 nan 8.300 nan 0.000 0.444 120 K N 3.040 123.394 120.400 -0.076 0.000 2.412 120 K HA 0.317 4.637 4.320 -0.000 0.000 0.281 120 K C -0.646 175.724 176.600 -0.383 0.000 1.027 120 K CA -0.247 55.723 56.287 -0.529 0.000 0.989 120 K CB 0.732 32.907 32.500 -0.542 0.000 0.935 120 K HN 0.462 nan 8.250 nan 0.000 0.475 121 V N 5.113 124.807 119.914 -0.367 0.000 2.508 121 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 121 V C -0.209 175.736 176.094 -0.249 0.000 1.041 121 V CA -0.335 61.830 62.300 -0.224 0.000 1.016 121 V CB 1.308 33.112 31.823 -0.031 0.000 0.984 121 V HN 0.509 nan 8.190 nan 0.000 0.478 122 V N 6.743 126.508 119.914 -0.248 0.000 2.482 122 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 122 V C 0.076 176.114 176.094 -0.093 0.000 1.026 122 V CA -0.563 61.594 62.300 -0.238 0.000 0.856 122 V CB 1.781 33.351 31.823 -0.421 0.000 1.001 122 V HN 1.030 nan 8.190 nan 0.000 0.424 123 K N 3.587 123.984 120.400 -0.005 0.000 3.054 123 K HA 0.415 4.734 4.320 -0.000 0.000 0.203 123 K C -0.101 176.535 176.600 0.059 0.000 1.126 123 K CA -0.458 55.869 56.287 0.066 0.000 1.023 123 K CB 0.745 33.346 32.500 0.168 0.000 0.722 123 K HN 0.361 nan 8.250 nan 0.000 0.441 124 E N 0.991 121.216 120.200 0.042 0.000 2.478 124 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 124 E C 0.786 177.407 176.600 0.035 0.000 1.045 124 E CA 0.399 56.824 56.400 0.042 0.000 0.868 124 E CB 0.689 30.417 29.700 0.048 0.000 0.885 124 E HN 0.539 nan 8.360 nan 0.000 0.505 125 G N 0.203 109.023 108.800 0.032 0.000 2.531 125 G HA2 0.354 4.314 3.960 -0.000 0.000 0.313 125 G HA3 0.354 4.314 3.960 -0.000 0.000 0.313 125 G C 0.880 175.796 174.900 0.026 0.000 1.238 125 G CA 0.254 45.368 45.100 0.024 0.000 0.994 125 G HN 0.130 nan 8.290 nan 0.000 0.493 126 K N -1.264 119.147 120.400 0.017 0.000 2.365 126 K HA 0.250 4.569 4.320 -0.000 0.000 0.197 126 K C 0.732 177.342 176.600 0.017 0.000 1.042 126 K CA 1.847 58.144 56.287 0.016 0.000 0.987 126 K CB -0.617 31.888 32.500 0.008 0.000 0.779 126 K HN 0.902 nan 8.250 nan 0.000 0.484 127 D N -3.479 116.928 120.400 0.012 0.000 2.626 127 D HA 0.567 5.207 4.640 -0.000 0.000 0.278 127 D C -0.073 176.223 176.300 -0.008 0.000 1.211 127 D CA -0.175 53.830 54.000 0.008 0.000 0.903 127 D CB 1.026 41.823 40.800 -0.005 0.000 1.408 127 D HN 0.156 nan 8.370 nan 0.000 0.454 131 S N 1.180 116.876 115.700 -0.007 0.000 2.370 131 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 131 S C 1.726 176.333 174.600 0.012 0.000 1.033 131 S CA 1.583 59.783 58.200 0.000 0.000 1.011 131 S CB -0.163 63.024 63.200 -0.022 0.000 0.852 131 S HN 0.379 nan 8.310 nan 0.000 0.457 132 I N 1.466 122.026 120.570 -0.015 0.000 2.252 132 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 132 I C 1.954 178.107 176.117 0.060 0.000 1.102 132 I CA 1.067 62.375 61.300 0.014 0.000 1.385 132 I CB -0.304 37.677 38.000 -0.032 0.000 1.064 132 I HN 0.156 nan 8.210 nan 0.000 0.414 133 D N 0.721 121.138 120.400 0.029 0.000 2.144 133 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 133 D C 2.330 178.653 176.300 0.038 0.000 0.978 133 D CA 1.168 55.184 54.000 0.026 0.000 0.833 133 D CB -0.160 40.646 40.800 0.010 0.000 0.961 133 D HN 0.288 nan 8.370 nan 0.000 0.470 134 L N -0.373 120.880 121.223 0.050 0.000 2.093 134 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 134 L C 1.410 178.327 176.870 0.077 0.000 1.085 134 L CA 0.580 55.452 54.840 0.053 0.000 0.755 134 L CB -0.294 41.799 42.059 0.056 0.000 0.904 134 L HN 0.064 nan 8.230 nan 0.000 0.435 138 S N 1.458 117.065 115.700 -0.156 0.000 2.368 138 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 138 S C 1.942 176.409 174.600 -0.223 0.000 1.030 138 S CA 1.012 59.100 58.200 -0.187 0.000 0.999 138 S CB -0.358 62.702 63.200 -0.233 0.000 0.844 138 S HN 0.246 nan 8.310 nan 0.000 0.459 139 L N 1.097 122.126 121.223 -0.322 0.000 2.083 139 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 139 L C 2.952 179.751 176.870 -0.118 0.000 1.083 139 L CA 1.696 56.393 54.840 -0.238 0.000 0.752 139 L CB -0.719 41.193 42.059 -0.246 0.000 0.899 139 L HN 0.409 nan 8.230 nan 0.000 0.433 140 E N 0.540 120.688 120.200 -0.088 0.000 2.031 140 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 140 E C 2.294 178.885 176.600 -0.014 0.000 0.994 140 E CA 1.271 57.655 56.400 -0.027 0.000 0.800 140 E CB -0.128 29.568 29.700 -0.007 0.000 0.752 140 E HN 0.405 nan 8.360 nan 0.000 0.447 141 I N 1.194 121.746 120.570 -0.030 0.000 2.118 141 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 141 I C 2.555 178.656 176.117 -0.026 0.000 1.070 141 I CA 1.412 62.701 61.300 -0.018 0.000 1.327 141 I CB -0.254 37.728 38.000 -0.031 0.000 1.034 141 I HN 0.155 nan 8.210 nan 0.000 0.405 142 E N 0.375 120.544 120.200 -0.053 0.000 2.114 142 E HA -0.340 4.010 4.350 -0.000 0.000 0.199 142 E C 1.996 178.563 176.600 -0.055 0.000 1.008 142 E CA 1.891 58.257 56.400 -0.057 0.000 0.810 142 E CB 0.023 29.678 29.700 -0.076 0.000 0.739 142 E HN 0.362 nan 8.360 nan 0.000 0.456 143 E N -0.516 119.664 120.200 -0.033 0.000 2.152 143 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 143 E C 1.883 178.495 176.600 0.020 0.000 0.983 143 E CA 0.757 57.149 56.400 -0.013 0.000 0.818 143 E CB 0.082 29.814 29.700 0.053 0.000 0.758 143 E HN 0.103 nan 8.360 nan 0.000 0.467 144 V N 0.606 120.556 119.914 0.060 0.000 2.332 144 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 144 V C 2.774 178.889 176.094 0.036 0.000 1.055 144 V CA 2.515 64.874 62.300 0.099 0.000 1.038 144 V CB -1.133 30.738 31.823 0.079 0.000 0.651 144 V HN 0.472 nan 8.190 nan 0.000 0.450 145 R N 0.165 120.654 120.500 -0.019 0.000 2.193 145 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 145 R C 2.105 178.343 176.300 -0.103 0.000 1.110 145 R CA 1.671 57.746 56.100 -0.041 0.000 0.988 145 R CB -0.918 29.358 30.300 -0.038 0.000 0.871 145 R HN 0.622 nan 8.270 nan 0.000 0.458 146 K N -0.727 119.535 120.400 -0.230 0.000 2.365 146 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 146 K C -0.090 176.222 176.600 -0.479 0.000 1.045 146 K CA 0.890 56.941 56.287 -0.394 0.000 0.962 146 K CB -0.002 32.182 32.500 -0.526 0.000 0.759 146 K HN 0.740 nan 8.250 nan 0.000 0.469 150 K N 1.101 121.536 120.400 0.058 0.000 2.442 150 K HA 0.231 4.551 4.320 -0.000 0.000 0.198 150 K C 1.460 178.079 176.600 0.031 0.000 1.042 150 K CA 1.642 57.961 56.287 0.053 0.000 0.958 150 K CB -1.784 30.762 32.500 0.076 0.000 0.766 150 K HN 0.999 nan 8.250 nan 0.000 0.474 151 N N -1.174 117.542 118.700 0.027 0.000 2.753 151 N HA -0.137 4.603 4.740 -0.000 0.000 0.251 151 N C 0.275 175.796 175.510 0.020 0.000 1.097 151 N CA 1.399 54.459 53.050 0.017 0.000 0.786 151 N CB -2.405 nan 38.487 nan 0.000 1.137 151 N HN 0.633 nan 8.380 nan 0.000 0.566 152 I N -0.463 120.122 120.570 0.025 0.000 2.493 152 I HA 0.621 4.791 4.170 -0.000 0.000 0.298 152 I C 0.539 176.670 176.117 0.023 0.000 0.998 152 I CA -1.136 60.175 61.300 0.019 0.000 1.137 152 I CB 1.863 39.865 38.000 0.005 0.000 1.310 152 I HN 0.373 nan 8.210 nan 0.000 0.445 153 L N 7.114 128.350 121.223 0.022 0.000 2.513 153 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 153 L C -0.590 176.257 176.870 -0.039 0.000 1.187 153 L CA 0.883 55.736 54.840 0.022 0.000 0.895 153 L CB -0.236 41.839 42.059 0.027 0.000 1.147 153 L HN 0.359 nan 8.230 nan 0.000 0.483 154 I N 6.216 126.782 120.570 -0.007 0.000 2.330 154 I HA 0.284 4.453 4.170 -0.000 0.000 0.289 154 I C -0.625 175.467 176.117 -0.042 0.000 1.001 154 I CA -0.707 60.574 61.300 -0.032 0.000 1.193 154 I CB 1.506 39.535 38.000 0.049 0.000 1.345 154 I HN 0.266 nan 8.210 nan 0.000 0.461 155 V N 7.131 126.956 119.914 -0.149 0.000 2.394 155 V HA 0.320 4.440 4.120 -0.000 0.000 0.282 155 V C 0.118 176.260 176.094 0.081 0.000 1.031 155 V CA -0.641 61.628 62.300 -0.052 0.000 0.881 155 V CB 1.641 33.398 31.823 -0.108 0.000 0.982 155 V HN 0.609 nan 8.190 nan 0.000 0.451 156 K N 3.457 123.917 120.400 0.101 0.000 2.358 156 K HA 0.359 4.679 4.320 -0.000 0.000 0.260 156 K C -0.654 176.012 176.600 0.109 0.000 0.956 156 K CA -0.636 55.720 56.287 0.115 0.000 0.834 156 K CB 1.453 34.010 32.500 0.094 0.000 1.102 156 K HN 0.787 nan 8.250 nan 0.000 0.431 157 D N 2.707 123.176 120.400 0.115 0.000 2.443 157 D HA 0.331 4.971 4.640 -0.000 0.000 0.239 157 D C 0.393 176.728 176.300 0.058 0.000 1.136 157 D CA 1.996 56.045 54.000 0.082 0.000 0.879 157 D CB 0.608 41.450 40.800 0.070 0.000 1.195 157 D HN 0.818 nan 8.370 nan 0.000 0.443 158 G N 2.552 111.378 108.800 0.043 0.000 2.685 158 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.387 158 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.387 158 G C -2.527 172.399 174.900 0.043 0.000 1.324 158 G CA -0.871 44.251 45.100 0.036 0.000 0.878 158 G HN 0.558 nan 8.290 nan 0.000 0.527 159 P HA 0.382 nan 4.420 nan 0.000 0.267 159 P C 0.570 177.933 177.300 0.104 0.000 1.195 159 P CA 0.909 64.049 63.100 0.067 0.000 0.773 159 P CB 0.263 32.005 31.700 0.071 0.000 0.837 160 A N 2.284 125.193 122.820 0.147 0.000 2.425 160 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 160 A C 0.375 178.146 177.584 0.311 0.000 1.077 160 A CA 0.219 52.401 52.037 0.241 0.000 0.781 160 A CB -0.311 18.840 19.000 0.253 0.000 1.020 160 A HN 0.525 nan 8.150 nan 0.000 0.494 161 A N 2.078 125.027 122.820 0.213 0.000 2.478 161 A HA 0.458 4.778 4.320 -0.000 0.000 0.327 161 A C 1.469 178.965 177.584 -0.146 0.000 1.431 161 A CA -0.098 51.969 52.037 0.051 0.000 1.014 161 A CB -0.189 18.834 19.000 0.038 0.000 1.143 161 A HN 1.102 nan 8.150 nan 0.000 0.532 162 R N 1.690 121.905 120.500 -0.474 0.000 2.159 162 R HA -0.236 4.103 4.340 -0.000 0.000 0.249 162 R C 1.693 177.763 176.300 -0.383 0.000 1.136 162 R CA 2.852 58.417 56.100 -0.892 0.000 0.951 162 R CB -1.049 28.867 30.300 -0.640 0.000 0.876 162 R HN 0.939 nan 8.270 nan 0.000 0.440 163 E N -0.321 119.757 120.200 -0.203 0.000 2.233 163 E HA -0.076 4.273 4.350 -0.000 0.000 0.199 163 E C 0.713 177.275 176.600 -0.063 0.000 1.004 163 E CA 1.291 57.628 56.400 -0.105 0.000 0.819 163 E CB -0.122 29.538 29.700 -0.067 0.000 0.738 163 E HN 0.392 nan 8.360 nan 0.000 0.478 164 L N 0.834 122.032 121.223 -0.043 0.000 2.433 164 L HA 0.326 4.666 4.340 -0.000 0.000 0.256 164 L C -2.494 174.424 176.870 0.081 0.000 1.063 164 L CA -2.211 52.642 54.840 0.020 0.000 0.922 164 L CB 1.469 43.550 42.059 0.038 0.000 1.238 164 L HN -0.115 nan 8.230 nan 0.000 0.466 165 P HA -0.031 nan 4.420 nan 0.000 0.271 165 P C -0.529 176.897 177.300 0.209 0.000 1.233 165 P CA -0.289 62.912 63.100 0.169 0.000 0.789 165 P CB 0.397 32.168 31.700 0.119 0.000 0.951 166 F N 2.322 122.322 119.950 0.084 0.000 2.578 166 F HA 0.040 4.567 4.527 -0.000 0.000 0.381 166 F C 0.645 176.467 175.800 0.038 0.000 1.069 166 F CA 0.268 58.304 58.000 0.061 0.000 1.231 166 F CB -0.140 38.890 39.000 0.049 0.000 1.086 166 F HN 0.233 nan 8.300 nan 0.000 0.564 167 E N 4.019 124.016 120.200 -0.339 0.000 3.262 167 E HA 0.324 4.674 4.350 -0.000 0.000 0.257 167 E C 1.170 177.286 176.600 -0.806 0.000 1.195 167 E CA 0.368 56.498 56.400 -0.449 0.000 1.160 167 E CB -0.305 29.299 29.700 -0.160 0.000 1.416 167 E HN 0.627 nan 8.360 nan 0.000 0.630 168 E N -0.065 119.891 120.200 -0.407 0.000 2.022 168 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 168 E C 1.388 177.906 176.600 -0.136 0.000 0.973 168 E CA 1.445 57.660 56.400 -0.308 0.000 0.816 168 E CB -1.140 nan 29.700 nan 0.000 0.781 168 E HN 0.539 nan 8.360 nan 0.000 0.456 169 N N -0.631 118.036 118.700 -0.055 0.000 2.467 169 N HA 0.502 5.242 4.740 -0.000 0.000 0.278 169 N C 0.715 176.252 175.510 0.045 0.000 1.306 169 N CA 0.509 53.571 53.050 0.019 0.000 0.905 169 N CB 0.970 39.462 38.487 0.009 0.000 1.236 169 N HN 0.233 nan 8.380 nan 0.000 0.509 170 V N -1.839 118.116 119.914 0.068 0.000 3.474 170 V HA 0.650 4.770 4.120 -0.000 0.000 0.195 170 V C 1.650 177.834 176.094 0.149 0.000 1.431 170 V CA 0.952 63.299 62.300 0.079 0.000 1.268 170 V CB 0.346 32.196 31.823 0.044 0.000 1.195 170 V HN 0.986 nan 8.190 nan 0.000 0.542 171 G N 1.661 110.603 108.800 0.237 0.000 2.709 171 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.228 171 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.228 171 G C -2.730 172.339 174.900 0.283 0.000 1.215 171 G CA 0.001 45.337 45.100 0.395 0.000 1.003 171 G HN 0.468 nan 8.290 nan 0.000 0.584 172 P HA 0.649 nan 4.420 nan 0.000 0.281 172 P C -0.948 176.451 177.300 0.165 0.000 1.264 172 P CA -0.364 62.835 63.100 0.165 0.000 0.824 172 P CB 1.780 33.555 31.700 0.125 0.000 1.092 173 I N -0.264 120.373 120.570 0.113 0.000 2.466 173 I HA 0.596 4.766 4.170 -0.000 0.000 0.289 173 I C -0.293 175.862 176.117 0.063 0.000 1.026 173 I CA -0.664 60.688 61.300 0.085 0.000 1.078 173 I CB 1.334 39.375 38.000 0.068 0.000 1.249 173 I HN 0.402 nan 8.210 nan 0.000 0.429 174 G N 6.896 115.733 108.800 0.061 0.000 2.390 174 G HA2 0.496 4.456 3.960 -0.000 0.000 0.270 174 G HA3 0.496 4.456 3.960 -0.000 0.000 0.270 174 G C -1.299 173.606 174.900 0.009 0.000 1.211 174 G CA -0.389 44.742 45.100 0.051 0.000 0.842 174 G HN 0.661 nan 8.290 nan 0.000 0.519 175 L N 3.337 124.574 121.223 0.022 0.000 2.343 175 L HA 0.664 5.003 4.340 -0.000 0.000 0.278 175 L C -0.834 176.039 176.870 0.004 0.000 0.996 175 L CA -1.001 53.840 54.840 0.002 0.000 0.831 175 L CB 1.881 43.965 42.059 0.041 0.000 1.232 175 L HN 0.243 nan 8.230 nan 0.000 0.413 176 V N 6.782 126.686 119.914 -0.015 0.000 2.407 176 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 176 V C 0.668 176.758 176.094 -0.007 0.000 1.018 176 V CA -0.509 61.787 62.300 -0.006 0.000 0.842 176 V CB 1.316 33.135 31.823 -0.007 0.000 0.996 176 V HN 0.823 nan 8.190 nan 0.000 0.426 177 K N 2.352 122.751 120.400 -0.002 0.000 2.202 177 K HA 0.146 4.466 4.320 -0.000 0.000 0.201 177 K C 0.966 177.569 176.600 0.005 0.000 1.051 177 K CA 0.947 57.233 56.287 -0.001 0.000 0.977 177 K CB 0.156 32.654 32.500 -0.004 0.000 0.792 177 K HN 0.678 nan 8.250 nan 0.000 0.469 178 N N 2.532 121.233 118.700 0.002 0.000 2.462 178 N HA 0.302 5.042 4.740 -0.000 0.000 0.242 178 N C 0.207 175.713 175.510 -0.006 0.000 1.010 178 N CA -0.393 52.657 53.050 -0.000 0.000 0.939 178 N CB -0.338 nan 38.487 nan 0.000 1.127 178 N HN 0.307 nan 8.380 nan 0.000 0.509 179 I N -0.456 120.116 120.570 0.003 0.000 3.637 179 I HA 0.413 4.583 4.170 -0.000 0.000 0.342 179 I C 1.442 177.514 176.117 -0.074 0.000 1.545 179 I CA -0.544 60.756 61.300 0.001 0.000 1.126 179 I CB 0.313 38.361 38.000 0.081 0.000 1.375 179 I HN 0.421 nan 8.210 nan 0.000 0.467 180 G N 1.890 110.631 108.800 -0.099 0.000 2.491 180 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 180 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 180 G C 0.823 175.565 174.900 -0.263 0.000 1.180 180 G CA 0.686 45.683 45.100 -0.172 0.000 0.774 180 G HN 0.324 nan 8.290 nan 0.000 0.562 181 V N 2.074 121.874 119.914 -0.189 0.000 2.356 181 V HA 0.224 4.344 4.120 -0.000 0.000 0.258 181 V C 1.639 177.619 176.094 -0.191 0.000 1.065 181 V CA 0.608 62.785 62.300 -0.205 0.000 0.935 181 V CB 0.524 32.275 31.823 -0.120 0.000 1.061 181 V HN 0.523 nan 8.190 nan 0.000 0.484 182 T N 0.210 114.586 114.554 -0.297 0.000 3.014 182 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 182 T C 1.059 175.736 174.700 -0.038 0.000 1.078 182 T CA 0.978 62.978 62.100 -0.167 0.000 1.135 182 T CB -0.106 68.590 68.868 -0.287 0.000 0.895 182 T HN 0.743 nan 8.240 nan 0.000 0.480 183 E N -0.090 120.070 120.200 -0.066 0.000 4.851 183 E HA -0.174 4.175 4.350 -0.000 0.000 0.236 183 E C -0.028 176.553 176.600 -0.031 0.000 0.875 183 E CA 1.175 57.550 56.400 -0.042 0.000 1.939 183 E CB -1.800 27.875 29.700 -0.043 0.000 1.780 183 E HN 0.530 nan 8.360 nan 0.000 0.453 184 L N 0.641 121.881 121.223 0.028 0.000 2.479 184 L HA 0.543 4.883 4.340 -0.000 0.000 0.249 184 L C 1.094 178.073 176.870 0.181 0.000 1.178 184 L CA 0.254 55.111 54.840 0.029 0.000 0.811 184 L CB 0.347 42.475 42.059 0.115 0.000 1.187 184 L HN 0.212 nan 8.230 nan 0.000 0.480 185 S N -0.157 115.616 115.700 0.121 0.000 2.707 185 S HA 0.219 4.689 4.470 -0.000 0.000 0.276 185 S C 0.936 175.536 174.600 0.000 0.000 1.179 185 S CA -0.380 57.886 58.200 0.109 0.000 0.992 185 S CB 1.096 nan 63.200 nan 0.000 1.030 185 S HN 0.359 nan 8.310 nan 0.000 0.554 186 K N 0.093 120.261 120.400 -0.386 0.000 2.031 186 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 186 K C 2.631 179.095 176.600 -0.228 0.000 1.049 186 K CA 1.985 57.797 56.287 -0.791 0.000 0.939 186 K CB -1.169 30.810 32.500 -0.868 0.000 0.717 186 K HN 0.857 nan 8.250 nan 0.000 0.438 187 E N 0.173 120.305 120.200 -0.112 0.000 2.160 187 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 187 E C 1.850 178.483 176.600 0.055 0.000 0.991 187 E CA 2.382 58.771 56.400 -0.018 0.000 0.810 187 E CB -1.518 nan 29.700 nan 0.000 0.742 187 E HN 0.889 nan 8.360 nan 0.000 0.466 188 D N -1.095 119.377 120.400 0.121 0.000 2.201 188 D HA 0.168 4.807 4.640 -0.000 0.000 0.209 188 D C 1.872 178.300 176.300 0.213 0.000 0.961 188 D CA 0.905 55.034 54.000 0.216 0.000 0.861 188 D CB -0.535 40.489 40.800 0.375 0.000 0.997 188 D HN 0.457 nan 8.370 nan 0.000 0.486 189 F N 1.359 121.378 119.950 0.114 0.000 2.046 189 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 189 F C 2.493 178.348 175.800 0.092 0.000 1.123 189 F CA 2.158 60.251 58.000 0.155 0.000 1.199 189 F CB -0.034 39.169 39.000 0.337 0.000 0.972 189 F HN -0.058 nan 8.300 nan 0.000 0.474 190 K N 0.236 120.775 120.400 0.232 0.000 2.077 190 K HA -0.277 4.042 4.320 -0.000 0.000 0.213 190 K C 2.141 178.715 176.600 -0.043 0.000 1.051 190 K CA 2.460 58.800 56.287 0.087 0.000 0.929 190 K CB -0.505 32.032 32.500 0.063 0.000 0.715 190 K HN 0.165 nan 8.250 nan 0.000 0.451 191 K N 1.046 121.433 120.400 -0.022 0.000 2.044 191 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 191 K C 2.204 178.750 176.600 -0.090 0.000 1.049 191 K CA 1.382 57.647 56.287 -0.038 0.000 0.927 191 K CB -0.817 31.681 32.500 -0.003 0.000 0.713 191 K HN 0.272 nan 8.250 nan 0.000 0.443 192 L N 0.513 121.645 121.223 -0.152 0.000 2.103 192 L HA -0.318 4.022 4.340 -0.000 0.000 0.215 192 L C 3.100 179.860 176.870 -0.184 0.000 1.080 192 L CA 2.226 56.950 54.840 -0.192 0.000 0.764 192 L CB -1.131 40.732 42.059 -0.327 0.000 0.890 192 L HN 0.469 nan 8.230 nan 0.000 0.435 193 R N 0.030 120.405 120.500 -0.207 0.000 2.170 193 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 193 R C 1.952 178.203 176.300 -0.082 0.000 1.145 193 R CA 1.918 57.935 56.100 -0.138 0.000 0.984 193 R CB -2.263 27.977 30.300 -0.099 0.000 0.869 193 R HN 0.476 nan 8.270 nan 0.000 0.455 194 F N 0.419 120.326 119.950 -0.071 0.000 2.757 194 F HA 0.636 5.162 4.527 -0.000 0.000 0.292 194 F C 0.637 176.408 175.800 -0.049 0.000 1.204 194 F CA -0.793 57.177 58.000 -0.050 0.000 1.417 194 F CB -0.582 nan 39.000 nan 0.000 1.001 194 F HN 0.211 nan 8.300 nan 0.000 0.508 195 L N 2.008 123.197 121.223 -0.057 0.000 2.265 195 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 195 L C 0.783 177.630 176.870 -0.039 0.000 1.058 195 L CA -0.601 54.210 54.840 -0.048 0.000 0.809 195 L CB 1.067 43.093 42.059 -0.055 0.000 1.179 195 L HN 0.453 nan 8.230 nan 0.000 0.429 196 K N 2.526 122.907 120.400 -0.030 0.000 2.295 196 K HA 0.462 4.781 4.320 -0.000 0.000 0.270 196 K C 0.425 177.011 176.600 -0.023 0.000 1.011 196 K CA -0.050 56.222 56.287 -0.025 0.000 0.953 196 K CB -0.002 32.486 32.500 -0.020 0.000 0.956 196 K HN 0.612 nan 8.250 nan 0.000 0.477 197 K N 0.785 121.171 120.400 -0.024 0.000 2.258 197 K HA 0.392 4.712 4.320 -0.000 0.000 0.266 197 K C 1.397 177.990 176.600 -0.012 0.000 1.204 197 K CA 0.807 57.080 56.287 -0.024 0.000 1.206 197 K CB -1.390 nan 32.500 nan 0.000 0.854 197 K HN 2.219 nan 8.250 nan 0.000 0.453 198 G N -1.175 107.620 108.800 -0.007 0.000 2.421 198 G HA2 0.192 4.152 3.960 -0.000 0.000 0.188 198 G HA3 0.192 4.152 3.960 -0.000 0.000 0.188 198 G C 0.598 175.499 174.900 0.003 0.000 1.001 198 G CA 0.598 45.704 45.100 0.010 0.000 0.693 198 G HN 1.410 nan 8.290 nan 0.000 0.479 199 K N 0.619 121.015 120.400 -0.008 0.000 2.126 199 K HA 0.854 5.174 4.320 -0.000 0.000 0.257 199 K C 0.424 177.015 176.600 -0.014 0.000 1.007 199 K CA 0.443 56.724 56.287 -0.010 0.000 0.928 199 K CB 0.360 32.850 32.500 -0.016 0.000 1.013 199 K HN 1.342 nan 8.250 nan 0.000 0.473 200 R N -0.555 119.942 120.500 -0.006 0.000 2.807 200 R HA 0.633 4.973 4.340 -0.000 0.000 0.276 200 R C 0.163 176.469 176.300 0.010 0.000 0.979 200 R CA -0.170 55.931 56.100 0.000 0.000 0.928 200 R CB 1.661 31.970 30.300 0.015 0.000 1.191 200 R HN 0.737 nan 8.270 nan 0.000 0.471 201 S N 0.492 116.210 115.700 0.031 0.000 2.633 201 S HA 0.411 4.881 4.470 -0.000 0.000 0.257 201 S C 0.590 175.223 174.600 0.055 0.000 1.265 201 S CA -0.151 58.077 58.200 0.047 0.000 0.980 201 S CB 0.461 63.744 63.200 0.138 0.000 1.017 201 S HN 0.930 nan 8.310 nan 0.000 0.577 205 V N -0.169 119.730 119.914 -0.025 0.000 2.962 205 V HA 0.828 4.948 4.120 -0.000 0.000 0.313 205 V C 0.385 176.451 176.094 -0.047 0.000 1.099 205 V CA -0.768 61.508 62.300 -0.040 0.000 0.971 205 V CB 0.902 32.708 31.823 -0.028 0.000 1.028 205 V HN 2.526 nan 8.190 nan 0.000 0.430 215 V N -0.111 119.669 119.914 -0.224 0.000 2.962 215 V HA 1.004 5.123 4.120 -0.000 0.000 0.313 215 V C 0.324 176.416 176.094 -0.004 0.000 1.099 215 V CA -0.492 61.745 62.300 -0.106 0.000 0.971 215 V CB 2.128 nan 31.823 nan 0.000 1.028 215 V HN 1.413 nan 8.190 nan 0.000 0.430 216 G N 1.010 109.864 108.800 0.090 0.000 2.672 216 G HA2 1.022 4.982 3.960 -0.000 0.000 0.292 216 G HA3 1.022 4.982 3.960 -0.000 0.000 0.292 216 G C -0.949 174.114 174.900 0.272 0.000 1.375 216 G CA -0.238 44.973 45.100 0.186 0.000 0.890 216 G HN 2.254 nan 8.290 nan 0.000 0.476 217 A N -1.268 121.652 122.820 0.165 0.000 2.517 217 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 217 A C -0.731 176.815 177.584 -0.064 0.000 1.050 217 A CA -0.183 51.914 52.037 0.100 0.000 0.694 217 A CB 0.090 19.218 19.000 0.212 0.000 1.277 217 A HN 2.349 nan 8.150 nan 0.000 0.400 218 Y N 0.601 120.903 120.300 0.002 0.000 2.304 218 Y HA 0.598 5.148 4.550 -0.000 0.000 0.328 218 Y C -0.238 175.628 175.900 -0.055 0.000 1.123 218 Y CA -0.822 57.261 58.100 -0.028 0.000 1.218 218 Y CB 0.723 39.191 38.460 0.013 0.000 1.207 218 Y HN 0.917 nan 8.280 nan 0.000 0.495 219 V N 4.024 123.889 119.914 -0.083 0.000 2.540 219 V HA 0.453 4.572 4.120 -0.000 0.000 0.302 219 V C -0.370 175.690 176.094 -0.057 0.000 1.035 219 V CA -1.447 60.807 62.300 -0.077 0.000 0.873 219 V CB 1.818 33.573 31.823 -0.113 0.000 0.992 219 V HN 0.921 nan 8.190 nan 0.000 0.428 220 K N 3.906 124.279 120.400 -0.045 0.000 2.183 220 K HA 0.569 4.889 4.320 -0.000 0.000 0.274 220 K C 0.001 176.581 176.600 -0.033 0.000 1.009 220 K CA -0.080 56.183 56.287 -0.040 0.000 0.888 220 K CB 1.049 33.525 32.500 -0.040 0.000 1.078 220 K HN 0.578 nan 8.250 nan 0.000 0.459 221 L N 4.441 125.644 121.223 -0.033 0.000 2.701 221 L HA 0.337 4.676 4.340 -0.000 0.000 0.238 221 L C 0.619 177.469 176.870 -0.033 0.000 1.106 221 L CA -0.243 54.578 54.840 -0.031 0.000 0.898 221 L CB -0.222 41.815 42.059 -0.036 0.000 1.188 221 L HN 0.694 nan 8.230 nan 0.000 0.508 222 I N -5.332 115.218 120.570 -0.033 0.000 3.509 222 I HA 0.606 4.776 4.170 -0.000 0.000 0.311 222 I C -1.372 174.725 176.117 -0.032 0.000 1.178 222 I CA -0.896 60.383 61.300 -0.035 0.000 0.963 222 I CB 1.823 39.803 38.000 -0.033 0.000 1.352 222 I HN -0.328 nan 8.210 nan 0.000 0.482 223 D N 0.232 120.613 120.400 -0.031 0.000 2.442 223 D HA 0.675 5.315 4.640 -0.000 0.000 0.254 223 D C -0.377 175.909 176.300 -0.024 0.000 1.069 223 D CA 0.721 54.704 54.000 -0.028 0.000 1.017 223 D CB 1.489 42.272 40.800 -0.028 0.000 1.172 223 D HN 1.199 nan 8.370 nan 0.000 0.561 224 G N 0.802 109.589 108.800 -0.022 0.000 2.862 224 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 224 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 224 G C -0.244 174.644 174.900 -0.020 0.000 1.134 224 G CA -0.687 44.402 45.100 -0.019 0.000 0.791 224 G HN 0.284 nan 8.290 nan 0.000 0.592 225 E N 0.306 120.495 120.200 -0.020 0.000 2.397 225 E HA 0.622 4.972 4.350 -0.000 0.000 0.254 225 E C 1.075 177.664 176.600 -0.019 0.000 1.231 225 E CA 0.676 57.062 56.400 -0.024 0.000 0.954 225 E CB 0.437 30.123 29.700 -0.022 0.000 1.024 225 E HN 2.381 nan 8.360 nan 0.000 0.481 226 G N -2.058 106.727 108.800 -0.024 0.000 2.719 226 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.686 226 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.686 226 G C 0.491 175.385 174.900 -0.011 0.000 1.201 226 G CA -0.192 44.904 45.100 -0.007 0.000 0.768 226 G HN 0.751 nan 8.290 nan 0.000 0.629 227 I N 0.580 121.158 120.570 0.013 0.000 3.241 227 I HA 0.628 4.797 4.170 -0.000 0.000 0.280 227 I C 1.921 178.050 176.117 0.020 0.000 1.320 227 I CA 2.530 63.840 61.300 0.018 0.000 1.413 227 I CB -2.087 nan 38.000 nan 0.000 1.060 227 I HN 1.936 nan 8.210 nan 0.000 0.500 228 R N 0.491 120.998 120.500 0.011 0.000 2.389 228 R HA 0.549 4.888 4.340 -0.000 0.000 0.295 228 R C 1.673 177.967 176.300 -0.010 0.000 1.075 228 R CA 0.411 56.513 56.100 0.003 0.000 1.005 228 R CB -0.598 nan 30.300 nan 0.000 0.987 228 R HN 2.162 nan 8.270 nan 0.000 0.452 229 G N 0.300 109.092 108.800 -0.014 0.000 2.268 229 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.240 229 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.240 229 G C 0.191 175.075 174.900 -0.027 0.000 1.010 229 G CA 0.311 45.398 45.100 -0.023 0.000 0.618 229 G HN 0.996 nan 8.290 nan 0.000 0.516 230 L N 1.546 122.756 121.223 -0.022 0.000 2.360 230 L HA 0.734 5.074 4.340 -0.000 0.000 0.276 230 L C 0.364 177.227 176.870 -0.013 0.000 1.121 230 L CA -0.163 54.662 54.840 -0.026 0.000 0.845 230 L CB 1.456 43.496 42.059 -0.031 0.000 1.143 230 L HN 0.167 nan 8.230 nan 0.000 0.452 231 V N 5.738 125.636 119.914 -0.027 0.000 3.102 231 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 231 V C -0.557 175.510 176.094 -0.045 0.000 1.135 231 V CA -0.907 61.374 62.300 -0.032 0.000 1.022 231 V CB 2.696 34.492 31.823 -0.045 0.000 1.056 231 V HN 0.694 nan 8.190 nan 0.000 0.436 232 R N 2.151 122.619 120.500 -0.052 0.000 2.476 232 R HA 0.569 4.909 4.340 -0.000 0.000 0.305 232 R C -1.863 174.358 176.300 -0.132 0.000 0.965 232 R CA -0.792 55.263 56.100 -0.075 0.000 0.867 232 R CB 1.779 32.065 30.300 -0.024 0.000 1.176 232 R HN 0.343 nan 8.270 nan 0.000 0.447 233 L N 2.429 123.494 121.223 -0.264 0.000 2.325 233 L HA 0.563 4.902 4.340 -0.000 0.000 0.279 233 L C 0.398 177.108 176.870 -0.266 0.000 1.054 233 L CA 0.079 54.678 54.840 -0.402 0.000 0.804 233 L CB 1.424 42.946 42.059 -0.894 0.000 1.200 233 L HN 0.855 nan 8.230 nan 0.000 0.436 234 E N 0.280 120.435 120.200 -0.074 0.000 2.388 234 E HA 0.723 5.073 4.350 -0.000 0.000 0.280 234 E C -1.101 175.535 176.600 0.061 0.000 1.019 234 E CA -0.385 56.053 56.400 0.063 0.000 0.806 234 E CB 1.940 nan 29.700 nan 0.000 1.246 234 E HN 0.555 nan 8.360 nan 0.000 0.443 235 T N -0.534 114.019 114.554 -0.003 0.000 2.718 235 T HA 0.649 4.999 4.350 -0.000 0.000 0.306 235 T C -1.493 173.115 174.700 -0.154 0.000 1.485 235 T CA -0.304 61.794 62.100 -0.003 0.000 0.997 235 T CB 0.696 69.568 68.868 0.006 0.000 1.504 235 T HN 0.551 nan 8.240 nan 0.000 0.497 240 D N 0.268 120.686 120.400 0.031 0.000 2.392 240 D HA -0.005 4.635 4.640 -0.000 0.000 0.228 240 D C 2.037 178.350 176.300 0.023 0.000 1.003 240 D CA 1.252 55.267 54.000 0.025 0.000 0.917 240 D CB -0.381 40.429 40.800 0.017 0.000 0.890 240 D HN 0.745 nan 8.370 nan 0.000 0.532 241 N N 0.599 119.314 118.700 0.024 0.000 2.463 241 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 241 N C 1.716 177.245 175.510 0.031 0.000 1.078 241 N CA 0.330 53.392 53.050 0.020 0.000 0.902 241 N CB -0.344 nan 38.487 nan 0.000 0.970 241 N HN 0.074 nan 8.380 nan 0.000 0.451 242 Q N -0.515 119.319 119.800 0.057 0.000 2.432 242 Q HA 0.227 4.567 4.340 -0.000 0.000 0.205 242 Q C 1.623 177.719 176.000 0.160 0.000 0.945 242 Q CA 0.124 55.998 55.803 0.118 0.000 0.924 242 Q CB 0.117 28.968 28.738 0.189 0.000 1.016 242 Q HN 0.722 nan 8.270 nan 0.000 0.503 243 I N 1.233 121.840 120.570 0.062 0.000 2.252 243 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 243 I C -0.746 175.360 176.117 -0.018 0.000 1.102 243 I CA 0.987 62.281 61.300 -0.011 0.000 1.385 243 I CB -1.059 36.920 38.000 -0.035 0.000 1.064 243 I HN 0.102 nan 8.210 nan 0.000 0.414 244 P HA -0.191 nan 4.420 nan 0.000 0.220 244 P C 1.718 179.044 177.300 0.044 0.000 1.148 244 P CA 1.970 65.078 63.100 0.013 0.000 0.803 244 P CB -0.288 31.422 31.700 0.016 0.000 0.782 245 Y N -0.346 120.017 120.300 0.105 0.000 2.133 245 Y HA -0.004 4.546 4.550 -0.000 0.000 0.287 245 Y C 2.627 178.686 175.900 0.264 0.000 1.134 245 Y CA 1.885 60.089 58.100 0.172 0.000 1.133 245 Y CB -1.545 nan 38.460 nan 0.000 0.987 245 Y HN 0.004 nan 8.280 nan 0.000 0.502 246 I N 0.884 121.619 120.570 0.275 0.000 2.617 246 I HA 0.068 4.238 4.170 -0.000 0.000 0.256 246 I C 2.248 178.172 176.117 -0.322 0.000 1.167 246 I CA 1.976 63.163 61.300 -0.189 0.000 1.469 246 I CB -1.352 nan 38.000 nan 0.000 1.098 246 I HN 0.490 nan 8.210 nan 0.000 0.436 247 R N 1.665 122.018 120.500 -0.246 0.000 2.105 247 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 247 R C 2.344 178.623 176.300 -0.035 0.000 1.135 247 R CA 2.563 58.538 56.100 -0.207 0.000 0.967 247 R CB -0.778 29.451 30.300 -0.118 0.000 0.861 247 R HN 0.519 nan 8.270 nan 0.000 0.442 248 K N 0.125 120.532 120.400 0.012 0.000 2.057 248 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 248 K C 2.178 178.835 176.600 0.094 0.000 1.049 248 K CA 1.735 58.056 56.287 0.056 0.000 0.931 248 K CB -1.102 nan 32.500 nan 0.000 0.714 248 K HN 0.140 nan 8.250 nan 0.000 0.440 249 V N 0.235 120.217 119.914 0.113 0.000 2.255 249 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 249 V C 2.430 178.668 176.094 0.241 0.000 1.051 249 V CA 1.852 64.249 62.300 0.162 0.000 1.018 249 V CB -0.752 31.173 31.823 0.170 0.000 0.641 249 V HN 0.546 nan 8.190 nan 0.000 0.445 250 F N 0.635 120.555 119.950 -0.050 0.000 2.154 250 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 250 F C 2.327 178.114 175.800 -0.022 0.000 1.087 250 F CA 1.528 59.502 58.000 -0.044 0.000 1.274 250 F CB -0.943 38.024 39.000 -0.054 0.000 1.009 250 F HN 0.250 nan 8.300 nan 0.000 0.485 251 D N -0.137 120.370 120.400 0.177 0.000 2.149 251 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 251 D C 2.222 178.557 176.300 0.059 0.000 0.972 251 D CA 1.514 55.570 54.000 0.094 0.000 0.835 251 D CB -0.675 40.167 40.800 0.070 0.000 0.966 251 D HN 0.432 nan 8.370 nan 0.000 0.476 252 D N 0.308 120.749 120.400 0.068 0.000 2.183 252 D HA 0.004 4.644 4.640 -0.000 0.000 0.203 252 D C 2.371 178.682 176.300 0.017 0.000 0.969 252 D CA 0.561 54.586 54.000 0.042 0.000 0.842 252 D CB -0.523 40.309 40.800 0.054 0.000 0.957 252 D HN 0.114 nan 8.370 nan 0.000 0.484 253 L N -0.191 121.043 121.223 0.017 0.000 2.131 253 L HA 0.132 4.472 4.340 -0.000 0.000 0.206 253 L C 3.279 180.125 176.870 -0.040 0.000 1.087 253 L CA 0.999 55.822 54.840 -0.028 0.000 0.767 253 L CB -0.127 41.899 42.059 -0.055 0.000 0.917 253 L HN 0.318 nan 8.230 nan 0.000 0.441 254 A N 0.652 123.455 122.820 -0.027 0.000 1.972 254 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 254 A C 2.627 180.213 177.584 0.005 0.000 1.169 254 A CA 2.198 54.223 52.037 -0.020 0.000 0.635 254 A CB -0.618 18.377 19.000 -0.008 0.000 0.810 254 A HN 0.342 nan 8.150 nan 0.000 0.446 255 K N -1.077 119.325 120.400 0.004 0.000 2.001 255 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 255 K C 2.113 178.687 176.600 -0.043 0.000 1.048 255 K CA 2.233 58.518 56.287 -0.003 0.000 0.932 255 K CB -1.669 nan 32.500 nan 0.000 0.715 255 K HN 0.480 nan 8.250 nan 0.000 0.437 256 T N 1.166 115.675 114.554 -0.075 0.000 2.851 256 T HA 0.102 4.452 4.350 -0.000 0.000 0.262 256 T C 2.056 176.694 174.700 -0.104 0.000 1.043 256 T CA 1.052 63.069 62.100 -0.140 0.000 1.140 256 T CB -0.152 68.639 68.868 -0.128 0.000 0.872 256 T HN 0.289 nan 8.240 nan 0.000 0.446 257 L N 0.822 122.005 121.223 -0.068 0.000 2.093 257 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 257 L C -0.631 176.230 176.870 -0.015 0.000 1.085 257 L CA 1.170 55.968 54.840 -0.071 0.000 0.755 257 L CB -1.650 40.375 42.059 -0.056 0.000 0.904 257 L HN 0.181 nan 8.230 nan 0.000 0.435 258 P HA -0.145 nan 4.420 nan 0.000 0.219 258 P C 0.992 178.321 177.300 0.048 0.000 1.146 258 P CA 1.419 64.549 63.100 0.049 0.000 0.808 258 P CB -0.045 31.692 31.700 0.062 0.000 0.779 259 H N -1.449 117.590 119.070 -0.052 0.000 2.502 259 H HA 0.100 4.656 4.556 -0.000 0.000 0.283 259 H C 1.545 176.848 175.328 -0.042 0.000 1.015 259 H CA 0.717 56.750 56.048 -0.026 0.000 1.298 259 H CB -0.826 28.943 29.762 0.010 0.000 1.411 259 H HN 0.103 nan 8.280 nan 0.000 0.556 260 L N 0.819 122.047 121.223 0.009 0.000 2.612 260 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 260 L C 0.873 177.695 176.870 -0.080 0.000 1.140 260 L CA 0.280 55.063 54.840 -0.095 0.000 0.896 260 L CB -0.401 41.479 42.059 -0.299 0.000 1.065 260 L HN 0.308 nan 8.230 nan 0.000 0.447 261 T N -2.638 111.886 114.554 -0.051 0.000 2.724 261 T HA 0.873 5.223 4.350 -0.000 0.000 0.274 261 T C -0.533 174.143 174.700 -0.040 0.000 0.984 261 T CA -0.050 62.019 62.100 -0.051 0.000 1.024 261 T CB 2.903 71.738 68.868 -0.055 0.000 1.320 261 T HN 0.049 nan 8.240 nan 0.000 0.555 262 A N -0.837 121.961 122.820 -0.037 0.000 2.438 262 A HA 0.757 5.077 4.320 -0.000 0.000 0.301 262 A C -0.790 176.777 177.584 -0.028 0.000 1.101 262 A CA -0.132 51.885 52.037 -0.034 0.000 0.621 262 A CB -0.006 18.979 19.000 -0.026 0.000 1.350 262 A HN 1.473 nan 8.150 nan 0.000 0.496 263 D N -1.273 119.112 120.400 -0.024 0.000 2.340 263 D HA 0.810 5.450 4.640 -0.000 0.000 0.243 263 D C 0.159 176.451 176.300 -0.014 0.000 0.988 263 D CA 0.229 54.218 54.000 -0.019 0.000 0.959 263 D CB 1.447 nan 40.800 nan 0.000 1.226 263 D HN 0.726 nan 8.370 nan 0.000 0.509 264 L N -1.327 119.890 121.223 -0.011 0.000 2.884 264 L HA 0.273 4.613 4.340 -0.000 0.000 0.155 264 L C -0.957 175.909 176.870 -0.006 0.000 1.296 264 L CA -0.349 54.486 54.840 -0.007 0.000 0.946 264 L CB -0.141 41.915 42.059 -0.005 0.000 1.862 264 L HN 0.619 nan 8.230 nan 0.000 0.529 270 P HA 0.182 nan 4.420 nan 0.000 0.198 270 P C 1.185 178.467 177.300 -0.031 0.000 1.067 270 P CA 1.281 64.367 63.100 -0.024 0.000 0.941 270 P CB 0.094 31.782 31.700 -0.021 0.000 0.756 271 E N 0.820 121.004 120.200 -0.027 0.000 2.233 271 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 271 E C 1.248 177.825 176.600 -0.038 0.000 1.004 271 E CA 1.279 57.661 56.400 -0.030 0.000 0.819 271 E CB -1.642 nan 29.700 nan 0.000 0.738 271 E HN 0.462 nan 8.360 nan 0.000 0.478 272 N N 0.481 119.160 118.700 -0.035 0.000 2.549 272 N HA 0.161 4.901 4.740 -0.000 0.000 0.267 272 N C -0.414 175.057 175.510 -0.066 0.000 1.182 272 N CA -0.344 52.679 53.050 -0.045 0.000 1.019 272 N CB -0.281 38.188 38.487 -0.029 0.000 1.380 272 N HN 0.346 nan 8.380 nan 0.000 0.505 273 I N 2.004 122.513 120.570 -0.101 0.000 3.003 273 I HA -0.233 3.937 4.170 -0.000 0.000 0.294 273 I C 2.095 178.114 176.117 -0.163 0.000 1.237 273 I CA -0.252 60.961 61.300 -0.146 0.000 1.417 273 I CB 0.754 38.621 38.000 -0.220 0.000 1.340 273 I HN 0.280 nan 8.210 nan 0.000 0.594 274 L N 5.066 126.201 121.223 -0.147 0.000 1.955 274 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 274 L C -0.448 176.370 176.870 -0.086 0.000 1.072 274 L CA 2.084 56.871 54.840 -0.089 0.000 0.755 274 L CB -2.509 39.519 42.059 -0.052 0.000 0.888 274 L HN 0.720 nan 8.230 nan 0.000 0.432 275 P HA -0.199 nan 4.420 nan 0.000 0.217 275 P C 1.833 179.045 177.300 -0.146 0.000 1.151 275 P CA 1.708 64.724 63.100 -0.140 0.000 0.849 275 P CB -0.105 31.355 31.700 -0.399 0.000 0.787 276 I N -0.579 119.784 120.570 -0.346 0.000 2.202 276 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 276 I C 2.703 178.797 176.117 -0.039 0.000 1.091 276 I CA 1.656 62.836 61.300 -0.200 0.000 1.368 276 I CB -0.959 36.904 38.000 -0.228 0.000 1.058 276 I HN 0.071 nan 8.210 nan 0.000 0.410 277 Q N 1.012 120.799 119.800 -0.021 0.000 2.096 277 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 277 Q C 2.266 178.323 176.000 0.096 0.000 0.982 277 Q CA 1.988 57.809 55.803 0.031 0.000 0.850 277 Q CB -0.938 27.816 28.738 0.027 0.000 0.901 277 Q HN 0.454 nan 8.270 nan 0.000 0.422 278 F N 1.338 121.280 119.950 -0.013 0.000 2.161 278 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 278 F C 1.816 177.660 175.800 0.074 0.000 1.089 278 F CA 1.292 59.308 58.000 0.026 0.000 1.282 278 F CB -0.266 38.747 39.000 0.022 0.000 1.010 278 F HN 0.249 nan 8.300 nan 0.000 0.485 279 L N 0.685 121.925 121.223 0.029 0.000 2.056 279 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 279 L C 2.128 179.018 176.870 0.033 0.000 1.078 279 L CA 1.923 56.781 54.840 0.031 0.000 0.749 279 L CB -1.083 41.058 42.059 0.136 0.000 0.901 279 L HN 0.220 nan 8.230 nan 0.000 0.433 280 E N -0.292 119.920 120.200 0.020 0.000 2.072 280 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 280 E C 1.915 178.515 176.600 0.001 0.000 0.985 280 E CA 1.420 57.830 56.400 0.017 0.000 0.801 280 E CB -0.171 29.536 29.700 0.012 0.000 0.750 280 E HN 0.663 nan 8.360 nan 0.000 0.452 281 E N 1.054 121.240 120.200 -0.024 0.000 2.070 281 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 281 E C 1.927 178.500 176.600 -0.044 0.000 1.004 281 E CA 0.884 57.263 56.400 -0.035 0.000 0.805 281 E CB -0.266 29.412 29.700 -0.038 0.000 0.744 281 E HN 0.273 nan 8.360 nan 0.000 0.451 282 N N 0.796 119.450 118.700 -0.076 0.000 2.142 282 N HA -0.083 4.656 4.740 -0.000 0.000 0.186 282 N C 2.121 177.773 175.510 0.237 0.000 1.023 282 N CA 0.796 53.879 53.050 0.056 0.000 0.852 282 N CB -0.055 38.456 38.487 0.040 0.000 0.998 282 N HN 0.147 nan 8.380 nan 0.000 0.424 283 L N 0.758 122.068 121.223 0.144 0.000 2.046 283 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 283 L C 2.409 179.352 176.870 0.122 0.000 1.077 283 L CA 0.783 55.672 54.840 0.081 0.000 0.747 283 L CB -0.435 41.609 42.059 -0.025 0.000 0.896 283 L HN 0.046 nan 8.230 nan 0.000 0.432 284 S N -1.487 114.245 115.700 0.054 0.000 2.383 284 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 284 S C 2.045 176.642 174.600 -0.004 0.000 1.030 284 S CA 1.558 59.773 58.200 0.025 0.000 1.002 284 S CB -0.660 62.543 63.200 0.004 0.000 0.829 284 S HN 0.550 nan 8.310 nan 0.000 0.467 285 Y N 0.008 120.266 120.300 -0.070 0.000 2.298 285 Y HA -0.229 4.321 4.550 -0.000 0.000 0.287 285 Y C 1.510 177.221 175.900 -0.314 0.000 1.164 285 Y CA 1.226 59.179 58.100 -0.245 0.000 1.229 285 Y CB -0.943 37.259 38.460 -0.429 0.000 0.977 285 Y HN 0.582 nan 8.280 nan 0.000 0.538 286 Y N -0.266 120.019 120.300 -0.025 0.000 2.466 286 Y HA 0.338 4.887 4.550 -0.000 0.000 0.272 286 Y C 0.843 176.742 175.900 -0.000 0.000 1.169 286 Y CA -0.306 57.778 58.100 -0.028 0.000 1.285 286 Y CB -0.026 38.386 38.460 -0.080 0.000 1.078 286 Y HN 0.112 nan 8.280 nan 0.000 0.523 287 L N 0.231 121.526 121.223 0.119 0.000 2.418 287 L HA 0.211 4.551 4.340 -0.000 0.000 0.265 287 L C 0.549 177.508 176.870 0.149 0.000 1.143 287 L CA -0.404 54.518 54.840 0.136 0.000 0.809 287 L CB 0.709 42.834 42.059 0.109 0.000 1.124 287 L HN -0.022 nan 8.230 nan 0.000 0.456 288 T N 0.598 115.289 114.554 0.229 0.000 2.901 288 T HA 0.015 4.365 4.350 -0.000 0.000 0.301 288 T C -0.127 174.742 174.700 0.282 0.000 1.012 288 T CA -0.428 61.804 62.100 0.220 0.000 1.135 288 T CB 0.566 69.548 68.868 0.190 0.000 0.936 288 T HN 0.525 nan 8.240 nan 0.000 0.539 289 D N 1.590 122.109 120.400 0.199 0.000 2.583 289 D HA -0.039 4.601 4.640 -0.000 0.000 0.232 289 D C 1.150 177.639 176.300 0.315 0.000 1.128 289 D CA 0.529 54.655 54.000 0.211 0.000 0.859 289 D CB 0.670 41.565 40.800 0.160 0.000 1.169 289 D HN 0.517 nan 8.370 nan 0.000 0.481 290 K N 2.487 123.071 120.400 0.306 0.000 2.031 290 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 290 K C 1.333 178.097 176.600 0.275 0.000 1.049 290 K CA 0.761 57.280 56.287 0.388 0.000 0.939 290 K CB 0.123 32.763 32.500 0.233 0.000 0.717 290 K HN 0.411 nan 8.250 nan 0.000 0.438 291 N N -0.059 118.761 118.700 0.201 0.000 2.142 291 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 291 N C 0.762 176.354 175.510 0.137 0.000 1.023 291 N CA 0.682 53.827 53.050 0.158 0.000 0.852 291 N CB -0.469 38.098 38.487 0.133 0.000 0.998 291 N HN 0.170 nan 8.380 nan 0.000 0.424 295 T N 1.062 115.600 114.554 -0.027 0.000 2.777 295 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 295 T C 1.860 176.511 174.700 -0.082 0.000 1.040 295 T CA 1.544 63.647 62.100 0.006 0.000 1.141 295 T CB 0.181 69.024 68.868 -0.041 0.000 0.868 295 T HN 0.215 nan 8.240 nan 0.000 0.444 296 R N 0.622 120.967 120.500 -0.260 0.000 2.091 296 R HA -0.006 4.334 4.340 -0.000 0.000 0.238 296 R C 2.301 178.537 176.300 -0.107 0.000 1.136 296 R CA 1.286 57.251 56.100 -0.224 0.000 0.959 296 R CB -0.455 29.589 30.300 -0.427 0.000 0.856 296 R HN 0.350 nan 8.270 nan 0.000 0.437 297 L N -0.618 120.448 121.223 -0.261 0.000 2.072 297 L HA -0.094 4.245 4.340 -0.000 0.000 0.205 297 L C 2.042 178.767 176.870 -0.241 0.000 1.079 297 L CA 0.902 55.525 54.840 -0.362 0.000 0.752 297 L CB -0.338 41.301 42.059 -0.700 0.000 0.906 297 L HN 0.177 nan 8.230 nan 0.000 0.436 298 F N 0.209 120.098 119.950 -0.102 0.000 2.365 298 F HA -0.095 4.432 4.527 0.000 0.000 0.300 298 F C 2.467 178.214 175.800 -0.089 0.000 1.090 298 F CA 0.748 58.700 58.000 -0.080 0.000 1.408 298 F CB -0.797 38.159 39.000 -0.073 0.000 1.060 298 F HN 0.003 nan 8.300 nan 0.000 0.534 299 A N -1.682 121.171 122.820 0.055 0.000 2.121 299 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 299 A C 1.208 178.513 177.584 -0.465 0.000 1.154 299 A CA 1.255 53.188 52.037 -0.172 0.000 0.679 299 A CB -0.873 18.001 19.000 -0.209 0.000 0.795 299 A HN 0.470 nan 8.150 nan 0.000 0.458 300 Y N -2.133 118.148 120.300 -0.031 0.000 2.453 300 Y HA 0.389 4.939 4.550 -0.000 0.000 0.247 300 Y C 1.468 177.356 175.900 -0.020 0.000 1.124 300 Y CA -0.288 57.794 58.100 -0.031 0.000 1.243 300 Y CB 0.287 38.713 38.460 -0.057 0.000 1.213 300 Y HN 0.190 nan 8.280 nan 0.000 0.523 301 I N -1.652 118.980 120.570 0.103 0.000 3.744 301 I HA 0.457 4.627 4.170 -0.000 0.000 0.240 301 I C 1.284 177.492 176.117 0.152 0.000 1.096 301 I CA 0.472 61.838 61.300 0.110 0.000 1.558 301 I CB -0.375 37.663 38.000 0.062 0.000 1.531 301 I HN 0.095 nan 8.210 nan 0.000 0.459 302 G N 0.000 108.975 108.800 0.292 0.000 5.446 302 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 302 G CA 0.000 45.200 45.100 0.166 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925