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 1j53_1_A DATA FIRST_RESID 7 DATA SEQUENCE RQIVLDTETT GMNQIGAHYE GHKIIEIGAV EVVNRRLTGN NFHVYLKPDR DATA SEQUENCE LVDPEAFGVH GIADEFLLDK PTFAEVADEF MDYIRGAELV IHNAAFDIGF DATA SEQUENCE MDYEFSLLKR DIPKTNTFCK VTDSLAVARK MFPGKRNSLD ALCARYEIDN DATA SEQUENCE SKRTLHGALL DAQILAEVYL AMTG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.274 176.300 -0.044 0.000 0.893 7 R CA 0.000 56.073 56.100 -0.044 0.000 0.921 7 R CB 0.000 30.249 30.300 -0.084 0.000 0.687 8 Q N 2.692 122.474 119.800 -0.030 0.000 2.333 8 Q HA 0.528 4.864 4.340 -0.007 0.000 0.267 8 Q C -0.834 175.147 176.000 -0.031 0.000 1.012 8 Q CA -0.889 54.902 55.803 -0.021 0.000 0.824 8 Q CB 2.258 31.009 28.738 0.021 0.000 1.290 8 Q HN 0.307 nan 8.270 nan 0.000 0.449 9 I N 3.407 123.952 120.570 -0.042 0.000 2.382 9 I HA 0.258 4.424 4.170 -0.007 0.000 0.285 9 I C -0.365 175.768 176.117 0.027 0.000 1.007 9 I CA -0.670 60.624 61.300 -0.010 0.000 1.142 9 I CB 1.489 39.455 38.000 -0.057 0.000 1.289 9 I HN 0.334 nan 8.210 nan 0.000 0.453 10 V N 7.559 127.503 119.914 0.050 0.000 2.408 10 V HA 0.378 4.494 4.120 -0.007 0.000 0.267 10 V C 0.144 176.292 176.094 0.090 0.000 1.047 10 V CA -0.382 61.936 62.300 0.030 0.000 0.937 10 V CB 1.705 33.539 31.823 0.020 0.000 0.999 10 V HN 0.553 nan 8.190 nan 0.000 0.472 11 L N 4.339 125.621 121.223 0.097 0.000 2.354 11 L HA 0.887 5.223 4.340 -0.007 0.000 0.264 11 L C -1.183 175.769 176.870 0.137 0.000 1.008 11 L CA -0.269 54.663 54.840 0.155 0.000 0.819 11 L CB 2.538 44.732 42.059 0.225 0.000 1.339 11 L HN 0.712 nan 8.230 nan 0.000 0.420 12 D N 0.491 120.975 120.400 0.139 0.000 2.602 12 D HA 0.673 5.308 4.640 -0.007 0.000 0.236 12 D C -1.488 174.887 176.300 0.125 0.000 1.209 12 D CA 0.108 54.186 54.000 0.130 0.000 0.831 12 D CB 2.479 43.325 40.800 0.077 0.000 1.478 12 D HN 0.732 nan 8.370 nan 0.000 0.438 13 T N -0.800 113.839 114.554 0.143 0.000 2.883 13 T HA 0.737 5.082 4.350 -0.007 0.000 0.301 13 T C -1.030 173.728 174.700 0.097 0.000 1.158 13 T CA -0.940 61.212 62.100 0.087 0.000 1.007 13 T CB 1.941 70.846 68.868 0.061 0.000 1.186 13 T HN 0.177 nan 8.240 nan 0.000 0.499 14 E N 1.313 121.523 120.200 0.017 0.000 2.227 14 E HA 0.696 5.041 4.350 -0.007 0.000 0.268 14 E C -0.125 176.435 176.600 -0.067 0.000 0.907 14 E CA -0.609 55.808 56.400 0.027 0.000 0.786 14 E CB 2.193 31.857 29.700 -0.059 0.000 1.191 14 E HN 0.997 nan 8.360 nan 0.000 0.411 15 T N -3.160 111.387 114.554 -0.012 0.000 2.831 15 T HA 0.334 4.679 4.350 -0.007 0.000 0.287 15 T C 0.951 175.734 174.700 0.137 0.000 1.070 15 T CA -0.252 61.784 62.100 -0.106 0.000 1.010 15 T CB 0.965 69.537 68.868 -0.493 0.000 1.264 15 T HN 0.333 nan 8.240 nan 0.000 0.532 16 T N -2.429 112.234 114.554 0.181 0.000 3.085 16 T HA 0.517 4.862 4.350 -0.007 0.000 0.263 16 T C 1.238 176.121 174.700 0.304 0.000 1.127 16 T CA 0.579 62.874 62.100 0.324 0.000 1.103 16 T CB -0.692 68.417 68.868 0.403 0.000 0.921 16 T HN 1.634 nan 8.240 nan 0.000 0.510 17 G N 0.920 109.757 108.800 0.063 0.000 2.332 17 G HA2 0.402 4.357 3.960 -0.007 0.000 0.265 17 G HA3 0.402 4.357 3.960 -0.007 0.000 0.265 17 G C -1.534 173.088 174.900 -0.463 0.000 1.329 17 G CA -0.487 44.492 45.100 -0.202 0.000 0.949 17 G HN 0.883 nan 8.290 nan 0.000 0.476 18 M N -1.470 117.839 119.600 -0.485 0.000 2.790 18 M HA 0.586 5.062 4.480 -0.007 0.000 0.272 18 M C -2.125 174.210 176.300 0.060 0.000 1.168 18 M CA -1.170 54.094 55.300 -0.059 0.000 0.829 18 M CB 1.860 34.678 32.600 0.364 0.000 1.675 18 M HN 0.409 nan 8.290 nan 0.000 0.505 19 N N 1.633 120.414 118.700 0.135 0.000 2.430 19 N HA 0.316 5.052 4.740 -0.007 0.000 0.292 19 N C -0.324 175.231 175.510 0.076 0.000 1.051 19 N CA -0.483 52.630 53.050 0.104 0.000 0.917 19 N CB 2.162 40.673 38.487 0.039 0.000 1.164 19 N HN 0.745 nan 8.380 nan 0.000 0.484 20 Q N 0.739 120.572 119.800 0.056 0.000 2.389 20 Q HA 0.259 4.595 4.340 -0.007 0.000 0.204 20 Q C 0.031 176.042 176.000 0.019 0.000 0.944 20 Q CA 0.720 56.546 55.803 0.039 0.000 0.908 20 Q CB 0.604 29.361 28.738 0.031 0.000 1.002 20 Q HN 0.564 nan 8.270 nan 0.000 0.493 21 I N -0.307 120.266 120.570 0.006 0.000 2.608 21 I HA 0.425 4.590 4.170 -0.007 0.000 0.295 21 I C 0.401 176.492 176.117 -0.044 0.000 1.049 21 I CA -0.507 60.785 61.300 -0.013 0.000 1.063 21 I CB 2.079 40.073 38.000 -0.010 0.000 1.248 21 I HN 0.194 nan 8.210 nan 0.000 0.424 22 G N 3.847 112.613 108.800 -0.057 0.000 2.642 22 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.231 22 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.231 22 G C -0.088 174.705 174.900 -0.177 0.000 1.338 22 G CA -0.318 44.720 45.100 -0.103 0.000 0.883 22 G HN 1.121 nan 8.290 nan 0.000 0.570 23 A N 0.654 123.281 122.820 -0.321 0.000 2.537 23 A HA 0.447 4.763 4.320 -0.007 0.000 0.260 23 A C 1.569 178.689 177.584 -0.773 0.000 1.082 23 A CA 1.230 52.861 52.037 -0.675 0.000 0.765 23 A CB -0.315 18.093 19.000 -0.987 0.000 1.019 23 A HN 1.879 nan 8.150 nan 0.000 0.507 24 H N 2.388 121.089 119.070 -0.615 0.000 2.489 24 H HA -0.238 4.313 4.556 -0.008 0.000 0.295 24 H C 1.016 176.053 175.328 -0.485 0.000 1.082 24 H CA 2.287 58.114 56.048 -0.368 0.000 1.295 24 H CB -0.404 29.300 29.762 -0.096 0.000 1.380 24 H HN 0.961 nan 8.280 nan 0.000 0.548 25 Y N 0.724 120.354 120.300 -1.116 0.000 2.497 25 Y HA 0.312 4.858 4.550 -0.008 0.000 0.265 25 Y C 0.705 176.044 175.900 -0.935 0.000 1.111 25 Y CA -0.666 56.580 58.100 -1.423 0.000 1.288 25 Y CB -0.439 36.727 38.460 -2.156 0.000 1.082 25 Y HN -0.034 nan 8.280 nan 0.000 0.536 26 E N 1.896 121.563 120.200 -0.888 0.000 2.585 26 E HA 0.277 4.622 4.350 -0.007 0.000 0.252 26 E C 1.354 177.837 176.600 -0.195 0.000 0.981 26 E CA 1.426 57.496 56.400 -0.550 0.000 0.943 26 E CB -0.141 29.313 29.700 -0.410 0.000 0.923 26 E HN 0.676 nan 8.360 nan 0.000 0.486 27 G N 3.843 112.632 108.800 -0.018 0.000 2.179 27 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.260 27 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.260 27 G C 0.223 175.082 174.900 -0.068 0.000 0.977 27 G CA 0.390 45.483 45.100 -0.012 0.000 0.641 27 G HN 0.659 nan 8.290 nan 0.000 0.533 28 H N -0.089 119.123 119.070 0.236 0.000 2.630 28 H HA 0.726 5.278 4.556 -0.007 0.000 0.343 28 H C -0.006 175.616 175.328 0.490 0.000 1.232 28 H CA -0.150 56.114 56.048 0.360 0.000 1.294 28 H CB 1.595 31.647 29.762 0.484 0.000 1.746 28 H HN 0.119 nan 8.280 nan 0.000 0.593 29 K N 1.054 121.770 120.400 0.526 0.000 2.508 29 K HA 0.384 4.699 4.320 -0.007 0.000 0.260 29 K C -0.405 176.249 176.600 0.091 0.000 0.949 29 K CA -0.715 55.757 56.287 0.308 0.000 0.834 29 K CB 2.546 35.149 32.500 0.172 0.000 1.365 29 K HN 0.439 nan 8.250 nan 0.000 0.437 30 I N 3.100 123.669 120.570 -0.002 0.000 2.441 30 I HA 0.141 4.307 4.170 -0.007 0.000 0.287 30 I C 1.609 177.714 176.117 -0.020 0.000 1.049 30 I CA -0.018 61.213 61.300 -0.115 0.000 1.381 30 I CB 0.477 38.429 38.000 -0.079 0.000 1.409 30 I HN 0.611 nan 8.210 nan 0.000 0.523 31 I N 1.623 122.172 120.570 -0.034 0.000 4.139 31 I HA 0.436 4.602 4.170 -0.007 0.000 0.335 31 I C 0.330 176.464 176.117 0.027 0.000 1.327 31 I CA 0.095 61.409 61.300 0.023 0.000 1.112 31 I CB 0.509 38.529 38.000 0.033 0.000 1.058 31 I HN 0.580 nan 8.210 nan 0.000 0.396 32 E N 1.754 121.918 120.200 -0.059 0.000 2.354 32 E HA 0.539 4.885 4.350 -0.007 0.000 0.283 32 E C -1.761 174.765 176.600 -0.124 0.000 0.938 32 E CA -0.632 55.669 56.400 -0.165 0.000 0.777 32 E CB 2.779 32.342 29.700 -0.228 0.000 1.222 32 E HN 0.263 nan 8.360 nan 0.000 0.423 33 I N 2.734 123.218 120.570 -0.144 0.000 2.436 33 I HA 0.562 4.728 4.170 -0.007 0.000 0.289 33 I C -0.004 176.125 176.117 0.021 0.000 1.010 33 I CA -0.807 60.461 61.300 -0.055 0.000 1.098 33 I CB 2.149 40.076 38.000 -0.122 0.000 1.266 33 I HN 0.576 nan 8.210 nan 0.000 0.434 34 G N 4.538 113.377 108.800 0.064 0.000 2.683 34 G HA2 0.780 4.736 3.960 -0.007 0.000 0.299 34 G HA3 0.780 4.736 3.960 -0.007 0.000 0.299 34 G C -1.420 173.558 174.900 0.130 0.000 1.432 34 G CA -0.462 44.648 45.100 0.017 0.000 0.978 34 G HN 0.760 nan 8.290 nan 0.000 0.513 35 A N 1.354 124.296 122.820 0.205 0.000 2.427 35 A HA 0.828 5.143 4.320 -0.007 0.000 0.298 35 A C -0.581 177.179 177.584 0.293 0.000 1.036 35 A CA -0.548 51.675 52.037 0.310 0.000 0.701 35 A CB 1.856 21.186 19.000 0.550 0.000 1.250 35 A HN 2.132 nan 8.150 nan 0.000 0.412 36 V N 0.082 120.137 119.914 0.235 0.000 2.604 36 V HA 0.730 4.846 4.120 -0.007 0.000 0.305 36 V C -0.276 175.937 176.094 0.198 0.000 1.043 36 V CA -0.609 61.813 62.300 0.204 0.000 0.888 36 V CB 1.522 33.406 31.823 0.101 0.000 0.995 36 V HN 0.988 nan 8.190 nan 0.000 0.429 37 E N 3.151 123.482 120.200 0.220 0.000 2.313 37 E HA 0.592 4.938 4.350 -0.007 0.000 0.276 37 E C -1.341 175.304 176.600 0.075 0.000 1.031 37 E CA -0.523 55.949 56.400 0.120 0.000 0.857 37 E CB 1.745 31.529 29.700 0.140 0.000 1.040 37 E HN 0.759 nan 8.360 nan 0.000 0.408 38 V N 5.124 125.064 119.914 0.043 0.000 2.483 38 V HA 0.338 4.454 4.120 -0.007 0.000 0.297 38 V C -0.699 175.410 176.094 0.025 0.000 1.027 38 V CA -0.794 61.531 62.300 0.041 0.000 0.855 38 V CB 1.832 33.687 31.823 0.053 0.000 0.995 38 V HN 0.485 nan 8.190 nan 0.000 0.424 39 V N 4.637 124.566 119.914 0.024 0.000 2.531 39 V HA 0.521 4.637 4.120 -0.007 0.000 0.301 39 V C 0.119 176.223 176.094 0.017 0.000 1.034 39 V CA -0.866 61.443 62.300 0.015 0.000 0.865 39 V CB 1.837 33.667 31.823 0.012 0.000 0.995 39 V HN 0.975 nan 8.190 nan 0.000 0.424 40 N N 4.497 123.205 118.700 0.014 0.000 2.725 40 N HA -0.197 4.538 4.740 -0.007 0.000 0.251 40 N C 0.664 176.182 175.510 0.013 0.000 1.031 40 N CA 1.047 54.105 53.050 0.012 0.000 0.720 40 N CB -0.724 37.769 38.487 0.009 0.000 0.930 40 N HN 0.903 nan 8.380 nan 0.000 0.543 41 R N -4.539 115.972 120.500 0.018 0.000 3.758 41 R HA -0.259 4.077 4.340 -0.007 0.000 0.299 41 R C 0.589 176.899 176.300 0.017 0.000 1.182 41 R CA 1.781 57.891 56.100 0.017 0.000 0.809 41 R CB -2.273 28.029 30.300 0.004 0.000 1.249 41 R HN 0.732 nan 8.270 nan 0.000 0.497 42 R N 0.819 121.332 120.500 0.022 0.000 2.628 42 R HA 0.598 4.934 4.340 -0.007 0.000 0.288 42 R C -0.262 176.056 176.300 0.030 0.000 0.980 42 R CA -0.652 55.461 56.100 0.022 0.000 0.891 42 R CB 0.940 31.252 30.300 0.019 0.000 1.188 42 R HN 0.144 nan 8.270 nan 0.000 0.450 43 L N 2.451 123.694 121.223 0.032 0.000 2.410 43 L HA 0.200 4.536 4.340 -0.007 0.000 0.273 43 L C 1.906 178.801 176.870 0.042 0.000 1.144 43 L CA 0.285 55.150 54.840 0.041 0.000 0.863 43 L CB 1.599 43.681 42.059 0.037 0.000 1.140 43 L HN 1.080 nan 8.230 nan 0.000 0.463 44 T N -1.791 112.795 114.554 0.054 0.000 3.035 44 T HA 0.105 4.451 4.350 -0.007 0.000 0.259 44 T C 1.381 176.118 174.700 0.060 0.000 1.078 44 T CA 0.527 62.660 62.100 0.055 0.000 1.132 44 T CB 0.294 69.201 68.868 0.064 0.000 0.900 44 T HN 0.931 nan 8.240 nan 0.000 0.480 45 G N 1.566 110.407 108.800 0.068 0.000 2.217 45 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.246 45 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.246 45 G C 0.079 175.027 174.900 0.081 0.000 0.990 45 G CA 0.057 45.195 45.100 0.063 0.000 0.627 45 G HN 0.740 nan 8.290 nan 0.000 0.522 46 N N 1.355 120.123 118.700 0.113 0.000 2.521 46 N HA 0.256 4.991 4.740 -0.007 0.000 0.236 46 N C -0.455 175.186 175.510 0.218 0.000 1.067 46 N CA -0.223 52.916 53.050 0.147 0.000 0.939 46 N CB 0.036 38.624 38.487 0.169 0.000 1.201 46 N HN 0.343 nan 8.380 nan 0.000 0.511 47 N N 1.660 120.436 118.700 0.127 0.000 2.671 47 N HA 0.436 5.172 4.740 -0.007 0.000 0.303 47 N C -1.293 174.159 175.510 -0.097 0.000 1.277 47 N CA -0.260 52.850 53.050 0.100 0.000 0.933 47 N CB 0.838 39.367 38.487 0.071 0.000 1.190 47 N HN 0.363 nan 8.380 nan 0.000 0.600 48 F N 0.313 120.065 119.950 -0.330 0.000 2.539 48 F HA 0.356 4.879 4.527 -0.007 0.000 0.318 48 F C -0.923 174.826 175.800 -0.085 0.000 1.135 48 F CA -0.485 57.288 58.000 -0.380 0.000 0.915 48 F CB 1.060 39.651 39.000 -0.681 0.000 1.176 48 F HN 0.388 nan 8.300 nan 0.000 0.440 49 H N 6.304 124.939 119.070 -0.724 0.000 3.149 49 H HA 0.634 5.186 4.556 -0.007 0.000 0.334 49 H C -1.985 172.961 175.328 -0.636 0.000 1.000 49 H CA -0.801 54.921 56.048 -0.544 0.000 1.415 49 H CB 1.736 31.323 29.762 -0.293 0.000 1.819 49 H HN 0.633 nan 8.280 nan 0.000 0.486 50 V N 2.070 121.583 119.914 -0.669 0.000 2.971 50 V HA 0.516 4.632 4.120 -0.007 0.000 0.309 50 V C -1.744 174.040 176.094 -0.515 0.000 1.130 50 V CA -0.877 61.062 62.300 -0.600 0.000 0.964 50 V CB 1.854 33.368 31.823 -0.515 0.000 1.029 50 V HN 0.536 nan 8.190 nan 0.000 0.427 51 Y N 2.745 122.877 120.300 -0.279 0.000 2.387 51 Y HA 0.832 5.378 4.550 -0.006 0.000 0.336 51 Y C 0.017 175.828 175.900 -0.149 0.000 1.067 51 Y CA -0.702 57.303 58.100 -0.157 0.000 1.114 51 Y CB 1.996 40.385 38.460 -0.118 0.000 1.208 51 Y HN 0.630 nan 8.280 nan 0.000 0.458 52 L N 2.835 124.098 121.223 0.067 0.000 2.354 52 L HA 0.516 4.852 4.340 -0.007 0.000 0.269 52 L C -0.529 176.361 176.870 0.032 0.000 1.005 52 L CA -1.260 53.595 54.840 0.025 0.000 0.819 52 L CB 2.083 44.169 42.059 0.044 0.000 1.311 52 L HN 0.440 nan 8.230 nan 0.000 0.423 53 K N 3.820 124.226 120.400 0.011 0.000 2.316 53 K HA 0.244 4.560 4.320 -0.007 0.000 0.289 53 K C -1.736 174.886 176.600 0.037 0.000 1.070 53 K CA -1.335 54.957 56.287 0.009 0.000 0.928 53 K CB 1.177 33.670 32.500 -0.013 0.000 1.039 53 K HN 0.281 nan 8.250 nan 0.000 0.480 54 P HA -0.040 nan 4.420 nan 0.000 0.226 54 P C -0.775 176.556 177.300 0.052 0.000 1.161 54 P CA 0.601 63.739 63.100 0.064 0.000 0.804 54 P CB 0.218 31.971 31.700 0.088 0.000 0.829 55 D N 0.006 120.429 120.400 0.039 0.000 2.981 55 D HA -0.146 4.490 4.640 -0.007 0.000 0.223 55 D C 0.293 176.613 176.300 0.034 0.000 1.151 55 D CA 1.147 55.165 54.000 0.029 0.000 0.827 55 D CB -1.077 39.738 40.800 0.024 0.000 1.101 55 D HN 0.546 nan 8.370 nan 0.000 0.426 56 R N -1.564 118.963 120.500 0.045 0.000 2.712 56 R HA 0.643 4.979 4.340 -0.007 0.000 0.272 56 R C -1.061 175.276 176.300 0.062 0.000 1.032 56 R CA -0.986 55.142 56.100 0.047 0.000 0.874 56 R CB 0.719 31.049 30.300 0.049 0.000 1.256 56 R HN -0.056 nan 8.270 nan 0.000 0.468 57 L N 1.267 122.525 121.223 0.058 0.000 2.418 57 L HA 0.436 4.771 4.340 -0.007 0.000 0.265 57 L C -0.052 176.889 176.870 0.119 0.000 1.143 57 L CA -1.283 53.598 54.840 0.068 0.000 0.809 57 L CB 1.459 43.542 42.059 0.041 0.000 1.124 57 L HN 0.351 nan 8.230 nan 0.000 0.456 58 V N 1.327 121.322 119.914 0.136 0.000 2.488 58 V HA 0.060 4.176 4.120 -0.007 0.000 0.277 58 V C 0.012 176.214 176.094 0.180 0.000 1.046 58 V CA -0.547 61.881 62.300 0.214 0.000 0.986 58 V CB 1.074 33.075 31.823 0.297 0.000 0.989 58 V HN 0.603 nan 8.190 nan 0.000 0.475 59 D N 6.686 127.215 120.400 0.215 0.000 2.414 59 D HA 0.133 4.769 4.640 -0.007 0.000 0.242 59 D C -1.339 175.043 176.300 0.138 0.000 1.129 59 D CA -1.469 52.632 54.000 0.169 0.000 0.885 59 D CB 1.501 42.426 40.800 0.209 0.000 1.198 59 D HN 0.270 nan 8.370 nan 0.000 0.437 60 P HA -0.207 nan 4.420 nan 0.000 0.216 60 P C 1.220 178.583 177.300 0.104 0.000 1.157 60 P CA 1.291 64.455 63.100 0.106 0.000 0.880 60 P CB 0.326 32.064 31.700 0.064 0.000 0.791 61 E N -0.643 119.593 120.200 0.059 0.000 2.077 61 E HA -0.214 4.131 4.350 -0.007 0.000 0.193 61 E C 1.928 178.499 176.600 -0.049 0.000 0.989 61 E CA 1.296 57.701 56.400 0.009 0.000 0.800 61 E CB -0.520 29.188 29.700 0.013 0.000 0.746 61 E HN 0.086 nan 8.360 nan 0.000 0.452 62 A N 0.610 123.415 122.820 -0.025 0.000 1.902 62 A HA -0.174 4.142 4.320 -0.007 0.000 0.217 62 A C 2.001 179.279 177.584 -0.509 0.000 1.181 62 A CA 1.282 53.233 52.037 -0.144 0.000 0.623 62 A CB -0.916 18.133 19.000 0.082 0.000 0.818 62 A HN 0.518 nan 8.150 nan 0.000 0.443 63 F N 1.417 121.154 119.950 -0.353 0.000 2.161 63 F HA -0.051 4.481 4.527 0.008 0.000 0.300 63 F C 2.210 177.832 175.800 -0.296 0.000 1.089 63 F CA 1.334 59.141 58.000 -0.323 0.000 1.282 63 F CB -0.621 38.336 39.000 -0.072 0.000 1.010 63 F HN 0.191 nan 8.300 nan 0.000 0.485 64 G N -0.525 108.135 108.800 -0.234 0.000 2.470 64 G HA2 -0.143 3.813 3.960 -0.007 0.000 0.220 64 G HA3 -0.143 3.813 3.960 -0.007 0.000 0.220 64 G C 1.591 176.271 174.900 -0.368 0.000 1.121 64 G CA 1.125 46.063 45.100 -0.271 0.000 0.766 64 G HN 0.368 nan 8.290 nan 0.000 0.553 65 V N 0.717 120.368 119.914 -0.438 0.000 2.374 65 V HA -0.010 4.106 4.120 -0.007 0.000 0.241 65 V C 2.286 178.140 176.094 -0.400 0.000 1.034 65 V CA 1.742 63.767 62.300 -0.459 0.000 1.037 65 V CB -0.468 31.125 31.823 -0.382 0.000 0.682 65 V HN 0.737 nan 8.190 nan 0.000 0.463 66 H N -0.883 118.062 119.070 -0.209 0.000 2.654 66 H HA 0.269 4.819 4.556 -0.009 0.000 0.264 66 H C 1.693 176.895 175.328 -0.211 0.000 0.954 66 H CA 0.835 56.806 56.048 -0.128 0.000 1.199 66 H CB 0.447 30.210 29.762 0.001 0.000 1.446 66 H HN 0.451 nan 8.280 nan 0.000 0.516 67 G N 2.068 110.645 108.800 -0.371 0.000 2.203 67 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.263 67 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.263 67 G C 0.092 174.971 174.900 -0.035 0.000 1.012 67 G CA 0.459 45.172 45.100 -0.646 0.000 0.749 67 G HN 0.481 nan 8.290 nan 0.000 0.512 68 I N 1.445 122.275 120.570 0.433 0.000 2.322 68 I HA 0.474 4.640 4.170 -0.007 0.000 0.292 68 I C 1.073 177.487 176.117 0.495 0.000 1.060 68 I CA -0.159 61.334 61.300 0.323 0.000 1.309 68 I CB 1.074 39.159 38.000 0.142 0.000 1.415 68 I HN 0.297 nan 8.210 nan 0.000 0.492 69 A N 5.380 128.425 122.820 0.376 0.000 2.371 69 A HA 0.145 4.461 4.320 -0.007 0.000 0.257 69 A C 1.051 178.750 177.584 0.192 0.000 1.089 69 A CA -0.466 51.730 52.037 0.265 0.000 0.794 69 A CB 0.285 19.389 19.000 0.174 0.000 1.029 69 A HN 0.783 nan 8.150 nan 0.000 0.488 70 D N 1.680 122.136 120.400 0.094 0.000 2.133 70 D HA -0.172 4.464 4.640 -0.007 0.000 0.195 70 D C 2.145 178.487 176.300 0.070 0.000 0.997 70 D CA 2.001 56.047 54.000 0.076 0.000 0.840 70 D CB -0.354 40.461 40.800 0.024 0.000 0.947 70 D HN 0.865 nan 8.370 nan 0.000 0.452 71 E N 0.866 121.103 120.200 0.063 0.000 2.118 71 E HA -0.203 4.143 4.350 -0.007 0.000 0.195 71 E C 1.750 178.395 176.600 0.074 0.000 0.992 71 E CA 0.928 57.360 56.400 0.053 0.000 0.804 71 E CB -1.282 28.447 29.700 0.048 0.000 0.741 71 E HN 0.372 nan 8.360 nan 0.000 0.458 72 F N 0.461 120.387 119.950 -0.040 0.000 2.365 72 F HA 0.084 4.605 4.527 -0.011 0.000 0.300 72 F C 1.914 177.655 175.800 -0.099 0.000 1.090 72 F CA 1.141 59.089 58.000 -0.086 0.000 1.408 72 F CB 0.123 39.048 39.000 -0.124 0.000 1.060 72 F HN 0.151 nan 8.300 nan 0.000 0.534 73 L N -0.689 120.474 121.223 -0.099 0.000 2.529 73 L HA -0.004 4.332 4.340 -0.007 0.000 0.223 73 L C 2.073 178.864 176.870 -0.132 0.000 1.113 73 L CA 0.035 54.783 54.840 -0.154 0.000 0.861 73 L CB -0.470 41.590 42.059 0.003 0.000 1.012 73 L HN 0.131 nan 8.230 nan 0.000 0.461 74 L N 0.950 122.112 121.223 -0.101 0.000 2.127 74 L HA -0.213 4.122 4.340 -0.007 0.000 0.211 74 L C 1.753 178.566 176.870 -0.094 0.000 1.089 74 L CA 1.402 56.197 54.840 -0.074 0.000 0.757 74 L CB -0.408 41.621 42.059 -0.049 0.000 0.899 74 L HN 0.497 nan 8.230 nan 0.000 0.434 75 D N -2.125 118.186 120.400 -0.148 0.000 2.363 75 D HA 0.011 4.646 4.640 -0.007 0.000 0.214 75 D C 0.527 176.736 176.300 -0.152 0.000 1.093 75 D CA -0.078 53.840 54.000 -0.136 0.000 0.837 75 D CB 0.137 40.852 40.800 -0.140 0.000 0.948 75 D HN -0.036 nan 8.370 nan 0.000 0.507 76 K N 1.129 121.427 120.400 -0.170 0.000 2.107 76 K HA 0.412 4.728 4.320 -0.007 0.000 0.251 76 K C -2.350 174.198 176.600 -0.087 0.000 1.012 76 K CA -1.930 54.267 56.287 -0.150 0.000 0.920 76 K CB 0.115 32.518 32.500 -0.160 0.000 1.033 76 K HN 0.034 nan 8.250 nan 0.000 0.478 77 P HA 0.065 nan 4.420 nan 0.000 0.272 77 P C -0.324 176.960 177.300 -0.026 0.000 1.240 77 P CA -0.166 62.902 63.100 -0.053 0.000 0.791 77 P CB 0.378 32.037 31.700 -0.067 0.000 0.978 78 T N -1.982 112.569 114.554 -0.004 0.000 2.902 78 T HA 0.257 4.603 4.350 -0.007 0.000 0.280 78 T C 0.810 175.546 174.700 0.060 0.000 0.992 78 T CA -0.383 61.741 62.100 0.040 0.000 1.015 78 T CB 0.186 69.083 68.868 0.048 0.000 1.044 78 T HN 0.208 nan 8.240 nan 0.000 0.520 79 F N 1.483 121.414 119.950 -0.032 0.000 2.126 79 F HA -0.007 4.516 4.527 -0.008 0.000 0.299 79 F C 2.585 178.391 175.800 0.010 0.000 1.096 79 F CA 1.867 59.844 58.000 -0.039 0.000 1.255 79 F CB -0.891 38.067 39.000 -0.072 0.000 0.997 79 F HN 0.756 nan 8.300 nan 0.000 0.479 80 A N 0.038 122.952 122.820 0.156 0.000 1.940 80 A HA -0.241 4.074 4.320 -0.007 0.000 0.219 80 A C 2.052 179.635 177.584 -0.001 0.000 1.176 80 A CA 2.010 54.104 52.037 0.095 0.000 0.631 80 A CB -0.845 18.217 19.000 0.104 0.000 0.814 80 A HN 0.605 nan 8.150 nan 0.000 0.446 81 E N -0.550 119.639 120.200 -0.018 0.000 2.347 81 E HA -0.044 4.302 4.350 -0.007 0.000 0.196 81 E C 1.617 178.192 176.600 -0.042 0.000 1.008 81 E CA 1.164 57.550 56.400 -0.024 0.000 0.852 81 E CB -0.062 29.626 29.700 -0.020 0.000 0.783 81 E HN 0.683 nan 8.360 nan 0.000 0.505 82 V N -3.452 116.399 119.914 -0.105 0.000 3.605 82 V HA 0.382 4.498 4.120 -0.007 0.000 0.284 82 V C 1.974 178.030 176.094 -0.063 0.000 1.386 82 V CA 0.512 62.779 62.300 -0.056 0.000 1.053 82 V CB 0.495 32.283 31.823 -0.060 0.000 0.857 82 V HN 0.102 nan 8.190 nan 0.000 0.436 83 A N 1.255 123.946 122.820 -0.215 0.000 1.892 83 A HA -0.244 4.072 4.320 -0.007 0.000 0.218 83 A C 1.939 179.596 177.584 0.123 0.000 1.188 83 A CA 2.473 54.459 52.037 -0.086 0.000 0.631 83 A CB -0.799 18.194 19.000 -0.011 0.000 0.822 83 A HN 0.595 nan 8.150 nan 0.000 0.447 84 D N -0.976 119.458 120.400 0.056 0.000 2.097 84 D HA -0.168 4.468 4.640 -0.007 0.000 0.195 84 D C 1.938 178.255 176.300 0.029 0.000 0.989 84 D CA 1.631 55.648 54.000 0.027 0.000 0.827 84 D CB -0.354 40.452 40.800 0.010 0.000 0.966 84 D HN 0.753 nan 8.370 nan 0.000 0.456 85 E N -0.324 119.916 120.200 0.067 0.000 2.150 85 E HA -0.176 4.170 4.350 -0.007 0.000 0.193 85 E C 2.007 178.612 176.600 0.008 0.000 0.985 85 E CA 0.370 56.818 56.400 0.080 0.000 0.814 85 E CB -0.119 29.683 29.700 0.171 0.000 0.752 85 E HN 0.087 nan 8.360 nan 0.000 0.466 86 F N 1.258 121.074 119.950 -0.223 0.000 2.102 86 F HA -0.167 4.357 4.527 -0.006 0.000 0.298 86 F C 2.003 177.708 175.800 -0.157 0.000 1.105 86 F CA 1.611 59.320 58.000 -0.486 0.000 1.239 86 F CB -0.395 38.456 39.000 -0.248 0.000 0.991 86 F HN 0.034 nan 8.300 nan 0.000 0.474 87 M N -0.218 119.310 119.600 -0.119 0.000 2.175 87 M HA -0.197 4.279 4.480 -0.007 0.000 0.264 87 M C 1.742 177.914 176.300 -0.212 0.000 1.063 87 M CA 1.690 56.837 55.300 -0.255 0.000 1.119 87 M CB -0.655 31.765 32.600 -0.299 0.000 1.377 87 M HN 0.016 nan 8.290 nan 0.000 0.415 88 D N -0.379 119.949 120.400 -0.121 0.000 2.178 88 D HA -0.184 4.452 4.640 -0.007 0.000 0.201 88 D C 1.684 177.964 176.300 -0.033 0.000 0.980 88 D CA 1.330 55.285 54.000 -0.074 0.000 0.842 88 D CB -0.301 40.489 40.800 -0.018 0.000 0.948 88 D HN 0.388 nan 8.370 nan 0.000 0.472 89 Y N 1.530 121.724 120.300 -0.176 0.000 2.220 89 Y HA -0.057 4.489 4.550 -0.007 0.000 0.291 89 Y C 2.161 177.981 175.900 -0.133 0.000 1.129 89 Y CA 1.061 59.071 58.100 -0.151 0.000 1.161 89 Y CB -0.158 38.155 38.460 -0.245 0.000 0.997 89 Y HN 0.000 nan 8.280 nan 0.000 0.522 90 I N -1.617 118.822 120.570 -0.218 0.000 3.030 90 I HA 0.096 4.262 4.170 -0.007 0.000 0.270 90 I C 1.227 177.278 176.117 -0.110 0.000 1.211 90 I CA 0.115 61.278 61.300 -0.229 0.000 1.479 90 I CB -0.508 37.364 38.000 -0.213 0.000 1.105 90 I HN -0.130 nan 8.210 nan 0.000 0.447 91 R N 2.540 122.994 120.500 -0.076 0.000 2.500 91 R HA -0.007 4.329 4.340 -0.007 0.000 0.281 91 R C 1.250 177.547 176.300 -0.005 0.000 0.953 91 R CA 1.471 57.575 56.100 0.007 0.000 1.108 91 R CB -0.039 30.187 30.300 -0.124 0.000 0.901 91 R HN 0.674 nan 8.270 nan 0.000 0.410 92 G N 1.925 110.762 108.800 0.061 0.000 2.189 92 G HA2 -0.361 3.594 3.960 -0.007 0.000 0.267 92 G HA3 -0.361 3.594 3.960 -0.007 0.000 0.267 92 G C 0.135 175.020 174.900 -0.026 0.000 0.975 92 G CA 0.396 45.502 45.100 0.010 0.000 0.644 92 G HN 0.943 nan 8.290 nan 0.000 0.537 93 A N -0.265 122.525 122.820 -0.051 0.000 2.242 93 A HA 0.723 5.039 4.320 -0.007 0.000 0.304 93 A C 0.412 177.962 177.584 -0.057 0.000 1.100 93 A CA 0.440 52.435 52.037 -0.070 0.000 0.860 93 A CB 0.581 19.508 19.000 -0.121 0.000 1.168 93 A HN 0.725 nan 8.150 nan 0.000 0.503 94 E N 0.918 121.088 120.200 -0.050 0.000 2.081 94 E HA 0.434 4.780 4.350 -0.007 0.000 0.281 94 E C -1.286 175.282 176.600 -0.053 0.000 0.986 94 E CA -0.297 56.077 56.400 -0.043 0.000 0.796 94 E CB 0.299 29.986 29.700 -0.022 0.000 1.085 94 E HN 0.530 nan 8.360 nan 0.000 0.398 95 L N 4.532 125.722 121.223 -0.056 0.000 2.331 95 L HA 0.278 4.614 4.340 -0.007 0.000 0.278 95 L C -0.517 176.311 176.870 -0.070 0.000 1.106 95 L CA -0.761 54.054 54.840 -0.042 0.000 0.824 95 L CB 1.354 43.401 42.059 -0.019 0.000 1.142 95 L HN 0.408 nan 8.230 nan 0.000 0.443 96 V N 5.833 125.688 119.914 -0.099 0.000 2.357 96 V HA 0.485 4.601 4.120 -0.007 0.000 0.284 96 V C -0.010 176.022 176.094 -0.104 0.000 1.018 96 V CA -0.250 61.923 62.300 -0.211 0.000 0.841 96 V CB 1.508 33.063 31.823 -0.446 0.000 0.991 96 V HN 0.514 nan 8.190 nan 0.000 0.437 97 I N 3.327 123.869 120.570 -0.047 0.000 2.582 97 I HA 0.395 4.561 4.170 -0.007 0.000 0.292 97 I C -0.731 175.444 176.117 0.098 0.000 1.066 97 I CA -0.897 60.435 61.300 0.053 0.000 1.053 97 I CB 2.327 40.385 38.000 0.096 0.000 1.241 97 I HN 0.524 nan 8.210 nan 0.000 0.421 98 H N 6.153 125.233 119.070 0.016 0.000 3.004 98 H HA 0.200 4.752 4.556 -0.008 0.000 0.267 98 H C 0.082 175.436 175.328 0.045 0.000 1.165 98 H CA 0.600 56.662 56.048 0.023 0.000 1.450 98 H CB 0.089 29.859 29.762 0.013 0.000 1.488 98 H HN 0.586 nan 8.280 nan 0.000 0.478 99 N N 2.769 121.414 118.700 -0.092 0.000 2.846 99 N HA -0.186 4.550 4.740 -0.007 0.000 0.249 99 N C 0.736 176.302 175.510 0.093 0.000 1.090 99 N CA 0.676 53.707 53.050 -0.033 0.000 0.674 99 N CB -1.311 37.150 38.487 -0.044 0.000 0.938 99 N HN 0.691 nan 8.380 nan 0.000 0.559 100 A N 0.750 123.613 122.820 0.072 0.000 1.927 100 A HA -0.053 4.262 4.320 -0.007 0.000 0.220 100 A C 2.464 180.132 177.584 0.140 0.000 1.185 100 A CA 2.836 54.936 52.037 0.104 0.000 0.639 100 A CB -1.129 17.902 19.000 0.053 0.000 0.820 100 A HN 1.235 nan 8.150 nan 0.000 0.451 101 A N -1.452 121.437 122.820 0.115 0.000 1.986 101 A HA -0.099 4.217 4.320 -0.007 0.000 0.220 101 A C 1.996 179.696 177.584 0.193 0.000 1.171 101 A CA 1.778 53.894 52.037 0.131 0.000 0.640 101 A CB -0.702 18.350 19.000 0.087 0.000 0.811 101 A HN 0.769 nan 8.150 nan 0.000 0.451 102 F N 1.358 121.328 119.950 0.034 0.000 2.031 102 F HA -0.181 4.341 4.527 -0.009 0.000 0.295 102 F C 1.775 177.832 175.800 0.429 0.000 1.133 102 F CA 2.400 60.443 58.000 0.071 0.000 1.188 102 F CB -0.555 38.470 39.000 0.041 0.000 0.974 102 F HN 0.321 nan 8.300 nan 0.000 0.473 103 D N 0.445 121.048 120.400 0.337 0.000 2.117 103 D HA -0.171 4.465 4.640 -0.007 0.000 0.198 103 D C 2.376 178.798 176.300 0.204 0.000 0.982 103 D CA 1.432 55.581 54.000 0.247 0.000 0.828 103 D CB -0.173 40.808 40.800 0.302 0.000 0.967 103 D HN 0.203 nan 8.370 nan 0.000 0.464 104 I N 1.167 121.846 120.570 0.182 0.000 2.286 104 I HA -0.116 4.050 4.170 -0.007 0.000 0.248 104 I C 2.526 178.688 176.117 0.076 0.000 1.115 104 I CA 1.273 62.651 61.300 0.131 0.000 1.392 104 I CB -1.487 36.570 38.000 0.095 0.000 1.065 104 I HN 0.067 nan 8.210 nan 0.000 0.418 105 G N 0.253 109.114 108.800 0.103 0.000 2.421 105 G HA2 -0.267 3.688 3.960 -0.007 0.000 0.216 105 G HA3 -0.267 3.688 3.960 -0.007 0.000 0.216 105 G C 1.663 176.274 174.900 -0.482 0.000 1.171 105 G CA 0.388 45.435 45.100 -0.088 0.000 0.775 105 G HN 0.214 nan 8.290 nan 0.000 0.543 106 F N 0.499 120.305 119.950 -0.241 0.000 2.146 106 F HA 0.108 4.630 4.527 -0.009 0.000 0.298 106 F C 2.955 178.609 175.800 -0.244 0.000 1.096 106 F CA 1.199 59.049 58.000 -0.251 0.000 1.275 106 F CB -0.171 38.699 39.000 -0.217 0.000 1.008 106 F HN 0.038 nan 8.300 nan 0.000 0.480 107 M N -0.438 119.186 119.600 0.041 0.000 2.086 107 M HA -0.231 4.245 4.480 -0.007 0.000 0.261 107 M C 1.756 178.019 176.300 -0.062 0.000 1.067 107 M CA 1.692 56.973 55.300 -0.031 0.000 1.116 107 M CB -0.497 32.242 32.600 0.231 0.000 1.348 107 M HN -0.052 nan 8.290 nan 0.000 0.407 108 D N -0.694 119.746 120.400 0.066 0.000 2.178 108 D HA -0.163 4.473 4.640 -0.007 0.000 0.202 108 D C 1.698 177.986 176.300 -0.019 0.000 0.974 108 D CA 1.126 55.212 54.000 0.144 0.000 0.841 108 D CB -0.332 40.495 40.800 0.045 0.000 0.953 108 D HN 0.362 nan 8.370 nan 0.000 0.478 109 Y N 2.200 122.240 120.300 -0.432 0.000 2.114 109 Y HA -0.168 4.377 4.550 -0.009 0.000 0.284 109 Y C 2.051 177.763 175.900 -0.313 0.000 1.143 109 Y CA 1.465 59.269 58.100 -0.492 0.000 1.135 109 Y CB -0.097 37.852 38.460 -0.851 0.000 0.980 109 Y HN -0.147 nan 8.280 nan 0.000 0.499 110 E N -0.473 119.396 120.200 -0.551 0.000 2.110 110 E HA -0.182 4.164 4.350 -0.007 0.000 0.193 110 E C 2.139 178.418 176.600 -0.534 0.000 0.988 110 E CA 1.213 57.078 56.400 -0.892 0.000 0.804 110 E CB -0.599 28.064 29.700 -1.729 0.000 0.745 110 E HN 0.465 nan 8.360 nan 0.000 0.458 111 F N 1.559 121.402 119.950 -0.177 0.000 2.134 111 F HA -0.181 4.343 4.527 -0.006 0.000 0.299 111 F C 2.842 178.656 175.800 0.023 0.000 1.097 111 F CA 1.375 59.449 58.000 0.123 0.000 1.264 111 F CB -0.959 38.155 39.000 0.191 0.000 1.001 111 F HN 0.008 nan 8.300 nan 0.000 0.479 112 S N 0.215 115.992 115.700 0.129 0.000 2.383 112 S HA -0.163 4.303 4.470 -0.007 0.000 0.227 112 S C 2.000 176.593 174.600 -0.012 0.000 1.026 112 S CA 1.010 59.241 58.200 0.052 0.000 0.981 112 S CB -1.050 62.165 63.200 0.025 0.000 0.818 112 S HN 0.425 nan 8.310 nan 0.000 0.472 113 L N 0.740 121.889 121.223 -0.124 0.000 2.353 113 L HA 0.069 4.405 4.340 -0.007 0.000 0.220 113 L C 2.151 179.008 176.870 -0.023 0.000 1.133 113 L CA 0.650 55.410 54.840 -0.132 0.000 0.798 113 L CB -0.622 41.267 42.059 -0.284 0.000 0.922 113 L HN 0.350 nan 8.230 nan 0.000 0.445 114 L N -0.454 120.800 121.223 0.053 0.000 2.395 114 L HA -0.070 4.266 4.340 -0.007 0.000 0.218 114 L C 0.764 177.675 176.870 0.068 0.000 1.130 114 L CA 0.285 55.185 54.840 0.100 0.000 0.826 114 L CB -0.367 41.812 42.059 0.199 0.000 0.941 114 L HN 0.220 nan 8.230 nan 0.000 0.451 115 K N 0.706 121.137 120.400 0.052 0.000 3.148 115 K HA -0.215 4.101 4.320 -0.007 0.000 0.267 115 K C 0.440 177.062 176.600 0.037 0.000 0.996 115 K CA 0.401 56.711 56.287 0.037 0.000 0.737 115 K CB -1.072 31.443 32.500 0.026 0.000 1.308 115 K HN 0.403 nan 8.250 nan 0.000 0.470 116 R N 0.397 120.924 120.500 0.046 0.000 2.565 116 R HA 0.044 4.379 4.340 -0.007 0.000 0.347 116 R C -0.462 175.845 176.300 0.011 0.000 1.010 116 R CA -0.323 55.794 56.100 0.028 0.000 1.126 116 R CB 0.437 30.759 30.300 0.037 0.000 1.331 116 R HN 0.252 nan 8.270 nan 0.000 0.552 117 D N 1.098 121.508 120.400 0.018 0.000 2.837 117 D HA -0.196 4.439 4.640 -0.007 0.000 0.230 117 D C -0.316 175.979 176.300 -0.007 0.000 1.152 117 D CA 0.985 54.990 54.000 0.008 0.000 0.736 117 D CB -1.136 39.664 40.800 -0.001 0.000 1.084 117 D HN 0.365 nan 8.370 nan 0.000 0.429 118 I N 1.995 122.561 120.570 -0.007 0.000 2.598 118 I HA 0.061 4.227 4.170 -0.007 0.000 0.284 118 I C -0.879 175.232 176.117 -0.011 0.000 1.140 118 I CA -1.041 60.221 61.300 -0.065 0.000 1.420 118 I CB 0.318 38.243 38.000 -0.125 0.000 1.387 118 I HN -0.132 nan 8.210 nan 0.000 0.553 119 P HA 0.123 nan 4.420 nan 0.000 0.273 119 P C -0.727 176.649 177.300 0.128 0.000 1.250 119 P CA -0.569 62.578 63.100 0.079 0.000 0.793 119 P CB 0.650 32.412 31.700 0.103 0.000 1.011 120 K N 0.082 120.519 120.400 0.061 0.000 2.436 120 K HA 0.043 4.358 4.320 -0.007 0.000 0.275 120 K C 1.596 178.085 176.600 -0.185 0.000 0.999 120 K CA 0.253 56.539 56.287 -0.002 0.000 0.980 120 K CB 0.022 32.509 32.500 -0.021 0.000 0.919 120 K HN 0.391 nan 8.250 nan 0.000 0.484 121 T N 1.825 116.208 114.554 -0.285 0.000 2.699 121 T HA -0.182 4.164 4.350 -0.007 0.000 0.268 121 T C 1.322 175.516 174.700 -0.843 0.000 1.036 121 T CA 1.973 63.580 62.100 -0.822 0.000 1.147 121 T CB -0.328 68.359 68.868 -0.303 0.000 0.862 121 T HN 0.700 nan 8.240 nan 0.000 0.446 122 N N 1.775 120.245 118.700 -0.383 0.000 2.609 122 N HA -0.062 4.674 4.740 -0.007 0.000 0.190 122 N C 1.374 176.749 175.510 -0.225 0.000 1.157 122 N CA 1.208 54.099 53.050 -0.265 0.000 0.918 122 N CB -0.835 37.574 38.487 -0.131 0.000 0.978 122 N HN 0.557 nan 8.380 nan 0.000 0.448 123 T N -3.974 110.424 114.554 -0.260 0.000 3.037 123 T HA 0.098 4.443 4.350 -0.007 0.000 0.251 123 T C 0.864 175.559 174.700 -0.009 0.000 1.079 123 T CA -0.035 62.013 62.100 -0.087 0.000 1.067 123 T CB -0.561 68.311 68.868 0.006 0.000 0.948 123 T HN 0.314 nan 8.240 nan 0.000 0.496 124 F N -0.433 119.474 119.950 -0.071 0.000 2.798 124 F HA 0.720 5.242 4.527 -0.008 0.000 0.328 124 F C -0.023 175.725 175.800 -0.085 0.000 1.098 124 F CA -1.954 55.995 58.000 -0.085 0.000 1.172 124 F CB -0.197 38.733 39.000 -0.116 0.000 1.072 124 F HN 0.085 nan 8.300 nan 0.000 0.555 125 C N 1.541 120.676 119.300 -0.276 0.000 2.797 125 C HA 0.513 4.969 4.460 -0.007 0.000 0.306 125 C C -0.461 174.438 174.990 -0.152 0.000 1.207 125 C CA -1.278 57.631 59.018 -0.181 0.000 1.507 125 C CB 1.832 29.415 27.740 -0.261 0.000 2.028 125 C HN 0.395 nan 8.230 nan 0.000 0.475 126 K N 1.646 121.993 120.400 -0.089 0.000 2.205 126 K HA 0.679 4.995 4.320 -0.007 0.000 0.279 126 K C -1.241 175.317 176.600 -0.069 0.000 1.027 126 K CA -0.179 56.068 56.287 -0.067 0.000 0.932 126 K CB 0.826 33.303 32.500 -0.039 0.000 1.032 126 K HN 0.542 nan 8.250 nan 0.000 0.466 127 V N 3.504 123.383 119.914 -0.059 0.000 2.409 127 V HA 0.259 4.374 4.120 -0.007 0.000 0.291 127 V C -0.572 175.504 176.094 -0.030 0.000 1.020 127 V CA -0.707 61.566 62.300 -0.046 0.000 0.848 127 V CB 1.733 33.531 31.823 -0.042 0.000 0.990 127 V HN 0.849 nan 8.190 nan 0.000 0.430 128 T N 3.238 117.768 114.554 -0.041 0.000 2.792 128 T HA 0.275 4.621 4.350 -0.007 0.000 0.280 128 T C -0.612 174.060 174.700 -0.047 0.000 0.990 128 T CA -0.316 61.761 62.100 -0.038 0.000 0.960 128 T CB 1.214 70.046 68.868 -0.059 0.000 0.939 128 T HN 0.706 nan 8.240 nan 0.000 0.439 129 D N 2.216 122.609 120.400 -0.011 0.000 2.411 129 D HA 0.155 4.791 4.640 -0.007 0.000 0.225 129 D C 1.441 177.750 176.300 0.014 0.000 1.156 129 D CA -0.400 53.596 54.000 -0.007 0.000 0.874 129 D CB 0.808 41.607 40.800 -0.003 0.000 1.034 129 D HN 0.480 nan 8.370 nan 0.000 0.502 130 S N 3.204 118.917 115.700 0.023 0.000 2.469 130 S HA -0.203 4.263 4.470 -0.007 0.000 0.238 130 S C 1.763 176.477 174.600 0.190 0.000 0.998 130 S CA 0.210 58.512 58.200 0.170 0.000 0.957 130 S CB -0.098 63.224 63.200 0.204 0.000 0.764 130 S HN 0.473 nan 8.310 nan 0.000 0.514 131 L N 1.718 122.871 121.223 -0.117 0.000 2.131 131 L HA 0.359 4.695 4.340 -0.007 0.000 0.206 131 L C 2.542 179.378 176.870 -0.056 0.000 1.087 131 L CA 1.394 56.036 54.840 -0.329 0.000 0.767 131 L CB -1.215 40.476 42.059 -0.613 0.000 0.917 131 L HN 0.310 nan 8.230 nan 0.000 0.441 132 A N -1.161 121.647 122.820 -0.020 0.000 1.929 132 A HA -0.079 4.237 4.320 -0.007 0.000 0.216 132 A C 2.221 179.841 177.584 0.060 0.000 1.176 132 A CA 1.665 53.713 52.037 0.017 0.000 0.628 132 A CB -0.931 18.077 19.000 0.014 0.000 0.816 132 A HN 0.266 nan 8.150 nan 0.000 0.444 133 V N -0.044 119.932 119.914 0.103 0.000 2.295 133 V HA -0.253 3.863 4.120 -0.007 0.000 0.246 133 V C 3.059 179.238 176.094 0.142 0.000 1.049 133 V CA 1.967 64.348 62.300 0.134 0.000 1.024 133 V CB -1.213 30.755 31.823 0.242 0.000 0.648 133 V HN 0.603 nan 8.190 nan 0.000 0.447 134 A N -0.114 122.836 122.820 0.217 0.000 1.902 134 A HA -0.222 4.093 4.320 -0.007 0.000 0.217 134 A C 2.364 180.105 177.584 0.263 0.000 1.181 134 A CA 1.803 54.032 52.037 0.319 0.000 0.623 134 A CB -0.502 18.734 19.000 0.393 0.000 0.818 134 A HN 0.502 nan 8.150 nan 0.000 0.443 135 R N -0.606 119.989 120.500 0.160 0.000 2.120 135 R HA -0.118 4.217 4.340 -0.007 0.000 0.234 135 R C 2.312 178.655 176.300 0.072 0.000 1.123 135 R CA 1.614 57.784 56.100 0.117 0.000 0.975 135 R CB -0.218 30.121 30.300 0.064 0.000 0.866 135 R HN 0.606 nan 8.270 nan 0.000 0.446 136 K N 0.548 120.972 120.400 0.040 0.000 2.103 136 K HA -0.109 4.207 4.320 -0.007 0.000 0.204 136 K C 2.051 178.607 176.600 -0.073 0.000 1.052 136 K CA 1.197 57.481 56.287 -0.006 0.000 0.945 136 K CB 0.046 32.544 32.500 -0.004 0.000 0.722 136 K HN 0.037 nan 8.250 nan 0.000 0.443 137 M N -0.423 119.090 119.600 -0.145 0.000 2.288 137 M HA 0.024 4.500 4.480 -0.007 0.000 0.266 137 M C -0.326 175.572 176.300 -0.671 0.000 1.072 137 M CA 1.323 56.354 55.300 -0.449 0.000 1.132 137 M CB 0.533 32.745 32.600 -0.647 0.000 1.386 137 M HN -0.015 nan 8.290 nan 0.000 0.432 138 F N 1.409 121.387 119.950 0.046 0.000 2.542 138 F HA 0.434 4.957 4.527 -0.007 0.000 0.323 138 F C -2.255 173.561 175.800 0.025 0.000 1.411 138 F CA -3.017 55.003 58.000 0.032 0.000 1.124 138 F CB -0.233 38.791 39.000 0.039 0.000 1.331 138 F HN -0.016 nan 8.300 nan 0.000 0.560 139 P HA 0.139 nan 4.420 nan 0.000 0.268 139 P C 0.910 178.260 177.300 0.084 0.000 1.205 139 P CA 0.848 63.995 63.100 0.080 0.000 0.771 139 P CB 1.368 33.090 31.700 0.037 0.000 0.858 140 G N 1.286 110.126 108.800 0.066 0.000 2.148 140 G HA2 -0.194 3.761 3.960 -0.007 0.000 0.254 140 G HA3 -0.194 3.761 3.960 -0.007 0.000 0.254 140 G C 0.100 175.033 174.900 0.055 0.000 0.981 140 G CA 0.166 45.297 45.100 0.051 0.000 0.670 140 G HN 0.591 nan 8.290 nan 0.000 0.528 141 K N -0.397 120.049 120.400 0.078 0.000 2.352 141 K HA 0.576 4.892 4.320 -0.007 0.000 0.240 141 K C 0.541 177.166 176.600 0.043 0.000 1.017 141 K CA -1.102 55.218 56.287 0.055 0.000 0.851 141 K CB 1.004 33.544 32.500 0.068 0.000 1.261 141 K HN 0.251 nan 8.250 nan 0.000 0.451 142 R N 1.216 121.721 120.500 0.008 0.000 2.491 142 R HA 0.169 4.505 4.340 -0.007 0.000 0.283 142 R C 0.427 176.739 176.300 0.021 0.000 1.072 142 R CA 0.103 56.209 56.100 0.010 0.000 1.048 142 R CB 0.253 30.547 30.300 -0.010 0.000 0.983 142 R HN 0.461 nan 8.270 nan 0.000 0.450 143 N N 0.654 119.392 118.700 0.063 0.000 2.305 143 N HA 0.004 4.740 4.740 -0.007 0.000 0.248 143 N C -0.585 175.048 175.510 0.204 0.000 1.290 143 N CA 0.017 53.141 53.050 0.124 0.000 0.873 143 N CB 0.915 39.497 38.487 0.159 0.000 1.261 143 N HN 0.573 nan 8.380 nan 0.000 0.504 144 S N -0.005 115.775 115.700 0.133 0.000 2.589 144 S HA 0.099 4.565 4.470 -0.007 0.000 0.265 144 S C 1.526 176.188 174.600 0.103 0.000 1.342 144 S CA -0.493 57.800 58.200 0.156 0.000 1.005 144 S CB 1.205 64.445 63.200 0.067 0.000 0.909 144 S HN 0.100 nan 8.310 nan 0.000 0.555 145 L N 0.734 121.950 121.223 -0.013 0.000 2.079 145 L HA -0.076 4.260 4.340 -0.007 0.000 0.210 145 L C 1.805 178.607 176.870 -0.112 0.000 1.081 145 L CA 2.004 56.713 54.840 -0.219 0.000 0.752 145 L CB -1.195 40.690 42.059 -0.291 0.000 0.896 145 L HN 0.753 nan 8.230 nan 0.000 0.433 146 D N -0.266 120.089 120.400 -0.074 0.000 2.117 146 D HA -0.132 4.504 4.640 -0.007 0.000 0.197 146 D C 2.189 178.466 176.300 -0.039 0.000 0.987 146 D CA 1.473 55.441 54.000 -0.054 0.000 0.829 146 D CB -0.124 40.657 40.800 -0.032 0.000 0.961 146 D HN 0.494 nan 8.370 nan 0.000 0.460 147 A N 0.672 123.475 122.820 -0.028 0.000 1.933 147 A HA -0.108 4.207 4.320 -0.007 0.000 0.218 147 A C 2.378 179.923 177.584 -0.065 0.000 1.175 147 A CA 0.846 52.856 52.037 -0.045 0.000 0.628 147 A CB -0.710 18.270 19.000 -0.032 0.000 0.814 147 A HN 0.204 nan 8.150 nan 0.000 0.444 148 L N -1.069 120.137 121.223 -0.028 0.000 2.156 148 L HA -0.192 4.144 4.340 -0.007 0.000 0.208 148 L C 2.593 179.504 176.870 0.068 0.000 1.095 148 L CA 0.757 55.613 54.840 0.026 0.000 0.770 148 L CB -0.542 41.566 42.059 0.082 0.000 0.914 148 L HN 0.480 nan 8.230 nan 0.000 0.439 149 C N -0.334 118.972 119.300 0.009 0.000 2.429 149 C HA -0.129 4.326 4.460 -0.007 0.000 0.277 149 C C 3.124 178.118 174.990 0.006 0.000 1.262 149 C CA 0.842 59.869 59.018 0.015 0.000 1.733 149 C CB -0.898 26.829 27.740 -0.021 0.000 2.010 149 C HN 0.619 nan 8.230 nan 0.000 0.483 150 A N 0.230 123.030 122.820 -0.033 0.000 1.898 150 A HA -0.190 4.126 4.320 -0.007 0.000 0.216 150 A C 2.229 179.754 177.584 -0.099 0.000 1.181 150 A CA 1.667 53.670 52.037 -0.056 0.000 0.620 150 A CB -0.613 18.348 19.000 -0.065 0.000 0.819 150 A HN 0.635 nan 8.150 nan 0.000 0.442 151 R N -2.047 118.355 120.500 -0.162 0.000 2.096 151 R HA -0.147 4.189 4.340 -0.007 0.000 0.235 151 R C 0.782 176.839 176.300 -0.405 0.000 1.127 151 R CA 1.712 57.606 56.100 -0.343 0.000 0.968 151 R CB -0.250 29.728 30.300 -0.536 0.000 0.861 151 R HN 0.581 nan 8.270 nan 0.000 0.440 152 Y N 0.436 120.691 120.300 -0.075 0.000 2.555 152 Y HA 0.225 4.770 4.550 -0.007 0.000 0.259 152 Y C -0.365 175.518 175.900 -0.029 0.000 1.179 152 Y CA -0.204 57.875 58.100 -0.036 0.000 1.230 152 Y CB 0.448 38.897 38.460 -0.018 0.000 1.146 152 Y HN 0.117 nan 8.280 nan 0.000 0.526 153 E N 0.536 120.769 120.200 0.054 0.000 2.297 153 E HA -0.204 4.142 4.350 -0.007 0.000 0.228 153 E C -0.759 175.867 176.600 0.043 0.000 1.213 153 E CA 0.068 56.486 56.400 0.032 0.000 0.712 153 E CB -1.125 28.589 29.700 0.023 0.000 1.202 153 E HN 0.204 nan 8.360 nan 0.000 0.376 154 I N 0.928 121.526 120.570 0.046 0.000 2.437 154 I HA 0.176 4.342 4.170 -0.007 0.000 0.298 154 I C 0.645 176.765 176.117 0.006 0.000 0.984 154 I CA -0.645 60.671 61.300 0.027 0.000 1.214 154 I CB 1.276 39.292 38.000 0.027 0.000 1.365 154 I HN 0.010 nan 8.210 nan 0.000 0.469 155 D N 5.280 125.680 120.400 -0.000 0.000 2.343 155 D HA 0.079 4.715 4.640 -0.007 0.000 0.255 155 D C 0.413 176.703 176.300 -0.016 0.000 1.187 155 D CA 0.146 54.141 54.000 -0.007 0.000 0.875 155 D CB 0.460 41.257 40.800 -0.005 0.000 1.136 155 D HN 0.557 nan 8.370 nan 0.000 0.469 156 N N 1.783 120.471 118.700 -0.019 0.000 2.377 156 N HA -0.047 4.688 4.740 -0.007 0.000 0.259 156 N C 0.425 175.924 175.510 -0.018 0.000 1.332 156 N CA -0.231 52.802 53.050 -0.027 0.000 0.877 156 N CB 0.054 38.517 38.487 -0.040 0.000 1.299 156 N HN 0.253 nan 8.380 nan 0.000 0.501 157 S N -0.613 115.079 115.700 -0.012 0.000 2.428 157 S HA -0.045 4.421 4.470 -0.007 0.000 0.230 157 S C 1.796 176.393 174.600 -0.005 0.000 1.014 157 S CA 1.141 59.337 58.200 -0.008 0.000 0.957 157 S CB -0.415 62.781 63.200 -0.007 0.000 0.784 157 S HN 0.459 nan 8.310 nan 0.000 0.499 158 K N 1.193 121.589 120.400 -0.006 0.000 2.476 158 K HA 0.320 4.636 4.320 -0.007 0.000 0.196 158 K C 1.407 178.009 176.600 0.002 0.000 1.025 158 K CA -0.026 56.259 56.287 -0.003 0.000 1.138 158 K CB -0.580 31.917 32.500 -0.005 0.000 0.860 158 K HN 0.489 nan 8.250 nan 0.000 0.515 159 R N 0.800 121.303 120.500 0.005 0.000 3.534 159 R HA 0.103 4.438 4.340 -0.007 0.000 0.312 159 R C 0.337 176.677 176.300 0.066 0.000 1.419 159 R CA 0.148 56.263 56.100 0.025 0.000 1.262 159 R CB -0.456 29.834 30.300 -0.016 0.000 1.437 159 R HN 0.328 nan 8.270 nan 0.000 0.627 160 T N 0.433 115.010 114.554 0.037 0.000 2.746 160 T HA -0.015 4.330 4.350 -0.007 0.000 0.267 160 T C 0.803 175.522 174.700 0.031 0.000 1.039 160 T CA 0.941 63.055 62.100 0.023 0.000 1.142 160 T CB 0.125 68.988 68.868 -0.009 0.000 0.866 160 T HN 0.228 nan 8.240 nan 0.000 0.444 161 L N 0.680 121.922 121.223 0.032 0.000 2.334 161 L HA 0.407 4.743 4.340 -0.007 0.000 0.276 161 L C -0.113 176.853 176.870 0.159 0.000 1.014 161 L CA -0.896 53.949 54.840 0.008 0.000 0.815 161 L CB 1.590 43.618 42.059 -0.052 0.000 1.268 161 L HN 0.310 nan 8.230 nan 0.000 0.428 162 H N 0.722 119.787 119.070 -0.009 0.000 2.562 162 H HA 0.493 5.046 4.556 -0.006 0.000 0.352 162 H C 0.066 175.423 175.328 0.049 0.000 1.125 162 H CA -0.645 55.412 56.048 0.014 0.000 1.379 162 H CB 1.547 31.320 29.762 0.017 0.000 1.464 162 H HN 0.715 nan 8.280 nan 0.000 0.563 163 G N -0.412 108.476 108.800 0.146 0.000 2.667 163 G HA2 0.419 4.374 3.960 -0.007 0.000 0.298 163 G HA3 0.419 4.374 3.960 -0.007 0.000 0.298 163 G C 0.380 175.297 174.900 0.028 0.000 1.377 163 G CA -0.111 45.047 45.100 0.096 0.000 0.964 163 G HN 0.700 nan 8.290 nan 0.000 0.493 164 A N 1.375 124.196 122.820 0.001 0.000 1.865 164 A HA -0.016 4.300 4.320 -0.007 0.000 0.217 164 A C 2.288 179.808 177.584 -0.107 0.000 1.191 164 A CA 2.053 54.071 52.037 -0.033 0.000 0.623 164 A CB -0.551 18.425 19.000 -0.040 0.000 0.826 164 A HN 1.048 nan 8.150 nan 0.000 0.444 165 L N -0.878 120.180 121.223 -0.276 0.000 2.056 165 L HA -0.063 4.273 4.340 -0.007 0.000 0.207 165 L C 2.234 178.987 176.870 -0.195 0.000 1.078 165 L CA 1.940 56.555 54.840 -0.375 0.000 0.749 165 L CB -0.644 40.879 42.059 -0.894 0.000 0.901 165 L HN 0.358 nan 8.230 nan 0.000 0.433 166 L N -0.286 120.850 121.223 -0.144 0.000 2.012 166 L HA -0.218 4.118 4.340 -0.007 0.000 0.210 166 L C 1.979 178.805 176.870 -0.073 0.000 1.073 166 L CA 2.025 56.817 54.840 -0.081 0.000 0.748 166 L CB -1.059 40.975 42.059 -0.041 0.000 0.891 166 L HN 0.305 nan 8.230 nan 0.000 0.431 167 D N -0.225 120.133 120.400 -0.071 0.000 2.144 167 D HA -0.099 4.537 4.640 -0.007 0.000 0.200 167 D C 2.205 178.469 176.300 -0.060 0.000 0.978 167 D CA 1.424 55.375 54.000 -0.081 0.000 0.833 167 D CB -0.213 40.545 40.800 -0.071 0.000 0.961 167 D HN 0.510 nan 8.370 nan 0.000 0.470 168 A N 0.667 123.463 122.820 -0.040 0.000 1.898 168 A HA -0.182 4.134 4.320 -0.007 0.000 0.216 168 A C 2.102 179.676 177.584 -0.016 0.000 1.181 168 A CA 1.105 53.134 52.037 -0.012 0.000 0.620 168 A CB -0.365 18.641 19.000 0.010 0.000 0.819 168 A HN 0.096 nan 8.150 nan 0.000 0.442 169 Q N -0.363 119.417 119.800 -0.033 0.000 2.050 169 Q HA -0.117 4.218 4.340 -0.007 0.000 0.202 169 Q C 2.187 178.172 176.000 -0.024 0.000 0.980 169 Q CA 1.479 57.269 55.803 -0.023 0.000 0.840 169 Q CB -0.330 28.387 28.738 -0.035 0.000 0.898 169 Q HN 0.769 nan 8.270 nan 0.000 0.424 170 I N 0.563 121.108 120.570 -0.043 0.000 2.179 170 I HA -0.283 3.882 4.170 -0.007 0.000 0.242 170 I C 2.374 178.461 176.117 -0.050 0.000 1.088 170 I CA 0.644 61.915 61.300 -0.049 0.000 1.357 170 I CB -0.308 37.648 38.000 -0.073 0.000 1.051 170 I HN 0.165 nan 8.210 nan 0.000 0.409 171 L N 1.301 122.488 121.223 -0.061 0.000 2.083 171 L HA -0.155 4.181 4.340 -0.007 0.000 0.209 171 L C 2.536 179.412 176.870 0.011 0.000 1.083 171 L CA 2.039 56.845 54.840 -0.057 0.000 0.752 171 L CB -0.773 41.246 42.059 -0.066 0.000 0.899 171 L HN 0.185 nan 8.230 nan 0.000 0.433 172 A N -0.646 122.184 122.820 0.017 0.000 1.877 172 A HA -0.237 4.079 4.320 -0.007 0.000 0.216 172 A C 2.168 179.780 177.584 0.046 0.000 1.186 172 A CA 1.898 53.965 52.037 0.051 0.000 0.620 172 A CB -0.655 18.368 19.000 0.039 0.000 0.822 172 A HN 0.617 nan 8.150 nan 0.000 0.443 173 E N -0.473 119.733 120.200 0.009 0.000 2.077 173 E HA -0.122 4.223 4.350 -0.007 0.000 0.193 173 E C 2.010 178.581 176.600 -0.049 0.000 0.989 173 E CA 1.271 57.664 56.400 -0.012 0.000 0.800 173 E CB -0.292 29.401 29.700 -0.011 0.000 0.746 173 E HN 0.395 nan 8.360 nan 0.000 0.452 174 V N 0.587 120.473 119.914 -0.047 0.000 2.295 174 V HA -0.261 3.855 4.120 -0.007 0.000 0.246 174 V C 2.033 178.028 176.094 -0.165 0.000 1.049 174 V CA 1.755 63.989 62.300 -0.110 0.000 1.024 174 V CB -0.502 31.290 31.823 -0.052 0.000 0.648 174 V HN 0.291 nan 8.190 nan 0.000 0.447 175 Y N 0.065 120.279 120.300 -0.144 0.000 2.242 175 Y HA -0.131 4.415 4.550 -0.007 0.000 0.291 175 Y C 2.185 178.009 175.900 -0.127 0.000 1.137 175 Y CA 1.338 59.371 58.100 -0.111 0.000 1.181 175 Y CB -0.140 38.296 38.460 -0.041 0.000 0.989 175 Y HN 0.135 nan 8.280 nan 0.000 0.527 176 L N -1.051 120.125 121.223 -0.078 0.000 2.093 176 L HA -0.201 4.135 4.340 -0.007 0.000 0.208 176 L C 2.657 179.400 176.870 -0.212 0.000 1.085 176 L CA 1.126 55.894 54.840 -0.120 0.000 0.755 176 L CB -0.804 41.232 42.059 -0.038 0.000 0.904 176 L HN 0.268 nan 8.230 nan 0.000 0.435 177 A N -0.505 122.146 122.820 -0.282 0.000 1.929 177 A HA -0.229 4.087 4.320 -0.007 0.000 0.216 177 A C 2.293 179.557 177.584 -0.535 0.000 1.176 177 A CA 1.504 53.327 52.037 -0.357 0.000 0.628 177 A CB -0.444 18.308 19.000 -0.414 0.000 0.816 177 A HN 0.392 nan 8.150 nan 0.000 0.444 178 M N 0.373 119.525 119.600 -0.747 0.000 2.229 178 M HA -0.115 4.360 4.480 -0.007 0.000 0.264 178 M C 1.620 177.736 176.300 -0.306 0.000 1.063 178 M CA 1.933 56.925 55.300 -0.513 0.000 1.114 178 M CB -0.088 32.293 32.600 -0.365 0.000 1.387 178 M HN 0.536 nan 8.290 nan 0.000 0.420 179 T N -2.675 111.635 114.554 -0.408 0.000 3.134 179 T HA 0.394 4.739 4.350 -0.007 0.000 0.260 179 T C 0.675 175.268 174.700 -0.178 0.000 1.027 179 T CA -0.129 61.781 62.100 -0.317 0.000 0.913 179 T CB -0.132 68.460 68.868 -0.460 0.000 1.046 179 T HN 0.335 nan 8.240 nan 0.000 0.553 180 G N 0.000 108.712 108.800 -0.147 0.000 5.446 180 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 180 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 180 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925