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 1j54_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 56.072 56.100 -0.046 0.000 0.921 7 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 8 Q N 2.218 122.001 119.800 -0.029 0.000 2.333 8 Q HA 0.524 4.860 4.340 -0.007 0.000 0.267 8 Q C -0.867 175.117 176.000 -0.027 0.000 1.012 8 Q CA -0.831 54.961 55.803 -0.018 0.000 0.824 8 Q CB 2.093 30.845 28.738 0.023 0.000 1.290 8 Q HN 0.290 nan 8.270 nan 0.000 0.449 9 I N 3.472 124.019 120.570 -0.037 0.000 2.382 9 I HA 0.268 4.434 4.170 -0.007 0.000 0.285 9 I C -0.344 175.791 176.117 0.030 0.000 1.007 9 I CA -0.680 60.619 61.300 -0.003 0.000 1.142 9 I CB 1.515 39.489 38.000 -0.043 0.000 1.289 9 I HN 0.331 nan 8.210 nan 0.000 0.453 10 V N 7.578 127.524 119.914 0.053 0.000 2.432 10 V HA 0.404 4.520 4.120 -0.007 0.000 0.271 10 V C 0.113 176.262 176.094 0.092 0.000 1.046 10 V CA -0.424 61.895 62.300 0.031 0.000 0.945 10 V CB 1.785 33.620 31.823 0.020 0.000 0.992 10 V HN 0.559 nan 8.190 nan 0.000 0.471 11 L N 4.271 125.552 121.223 0.098 0.000 2.354 11 L HA 0.884 5.221 4.340 -0.007 0.000 0.264 11 L C -1.248 175.703 176.870 0.136 0.000 1.008 11 L CA -0.260 54.673 54.840 0.155 0.000 0.819 11 L CB 2.559 44.754 42.059 0.226 0.000 1.339 11 L HN 0.726 nan 8.230 nan 0.000 0.420 12 D N 0.552 121.034 120.400 0.137 0.000 2.602 12 D HA 0.680 5.316 4.640 -0.007 0.000 0.236 12 D C -1.484 174.890 176.300 0.122 0.000 1.209 12 D CA 0.106 54.182 54.000 0.126 0.000 0.831 12 D CB 2.491 43.333 40.800 0.071 0.000 1.478 12 D HN 0.727 nan 8.370 nan 0.000 0.438 13 T N -0.763 113.875 114.554 0.139 0.000 2.883 13 T HA 0.729 5.075 4.350 -0.007 0.000 0.301 13 T C -0.986 173.770 174.700 0.093 0.000 1.158 13 T CA -0.941 61.211 62.100 0.087 0.000 1.007 13 T CB 1.932 70.840 68.868 0.066 0.000 1.186 13 T HN 0.181 nan 8.240 nan 0.000 0.499 14 E N 1.301 121.511 120.200 0.017 0.000 2.227 14 E HA 0.703 5.049 4.350 -0.007 0.000 0.268 14 E C -0.086 176.476 176.600 -0.064 0.000 0.907 14 E CA -0.597 55.819 56.400 0.026 0.000 0.786 14 E CB 2.190 31.858 29.700 -0.053 0.000 1.191 14 E HN 0.997 nan 8.360 nan 0.000 0.411 15 T N -3.219 111.328 114.554 -0.011 0.000 2.716 15 T HA 0.331 4.677 4.350 -0.007 0.000 0.286 15 T C 0.912 175.695 174.700 0.139 0.000 1.052 15 T CA -0.260 61.780 62.100 -0.101 0.000 1.024 15 T CB 0.946 69.525 68.868 -0.483 0.000 1.349 15 T HN 0.331 nan 8.240 nan 0.000 0.525 16 T N -2.412 112.253 114.554 0.184 0.000 3.118 16 T HA 0.530 4.876 4.350 -0.007 0.000 0.260 16 T C 1.229 176.111 174.700 0.304 0.000 1.139 16 T CA 0.549 62.842 62.100 0.322 0.000 1.085 16 T CB -0.680 68.424 68.868 0.393 0.000 0.934 16 T HN 1.642 nan 8.240 nan 0.000 0.518 17 G N 0.951 109.795 108.800 0.074 0.000 2.332 17 G HA2 0.398 4.355 3.960 -0.007 0.000 0.265 17 G HA3 0.398 4.355 3.960 -0.007 0.000 0.265 17 G C -1.529 173.103 174.900 -0.448 0.000 1.329 17 G CA -0.492 44.497 45.100 -0.185 0.000 0.949 17 G HN 0.871 nan 8.290 nan 0.000 0.476 18 M N -1.500 117.813 119.600 -0.478 0.000 2.732 18 M HA 0.597 5.073 4.480 -0.007 0.000 0.272 18 M C -2.067 174.261 176.300 0.047 0.000 1.203 18 M CA -1.187 54.072 55.300 -0.067 0.000 0.841 18 M CB 1.853 34.667 32.600 0.356 0.000 1.685 18 M HN 0.413 nan 8.290 nan 0.000 0.492 19 N N 1.493 120.270 118.700 0.127 0.000 2.443 19 N HA 0.327 5.063 4.740 -0.007 0.000 0.295 19 N C -0.346 175.208 175.510 0.073 0.000 1.076 19 N CA -0.502 52.608 53.050 0.100 0.000 0.919 19 N CB 2.126 40.635 38.487 0.036 0.000 1.176 19 N HN 0.746 nan 8.380 nan 0.000 0.487 20 Q N 0.632 120.463 119.800 0.053 0.000 2.398 20 Q HA 0.277 4.613 4.340 -0.007 0.000 0.204 20 Q C 0.012 176.023 176.000 0.017 0.000 0.932 20 Q CA 0.696 56.521 55.803 0.037 0.000 0.916 20 Q CB 0.648 29.404 28.738 0.030 0.000 1.024 20 Q HN 0.560 nan 8.270 nan 0.000 0.504 21 I N -0.186 120.386 120.570 0.004 0.000 2.545 21 I HA 0.417 4.583 4.170 -0.007 0.000 0.292 21 I C 0.446 176.535 176.117 -0.047 0.000 1.040 21 I CA -0.532 60.759 61.300 -0.015 0.000 1.068 21 I CB 2.013 40.006 38.000 -0.011 0.000 1.251 21 I HN 0.197 nan 8.210 nan 0.000 0.424 22 G N 3.939 112.704 108.800 -0.058 0.000 2.645 22 G HA2 -0.085 3.871 3.960 -0.007 0.000 0.239 22 G HA3 -0.085 3.871 3.960 -0.007 0.000 0.239 22 G C -0.034 174.758 174.900 -0.180 0.000 1.331 22 G CA -0.281 44.756 45.100 -0.105 0.000 0.890 22 G HN 1.124 nan 8.290 nan 0.000 0.572 23 A N 0.649 123.275 122.820 -0.323 0.000 2.537 23 A HA 0.439 4.755 4.320 -0.007 0.000 0.260 23 A C 1.567 178.683 177.584 -0.781 0.000 1.082 23 A CA 1.249 52.877 52.037 -0.681 0.000 0.765 23 A CB -0.299 18.102 19.000 -0.998 0.000 1.019 23 A HN 1.869 nan 8.150 nan 0.000 0.507 24 H N 2.391 121.084 119.070 -0.630 0.000 2.489 24 H HA -0.232 4.320 4.556 -0.007 0.000 0.295 24 H C 1.018 176.044 175.328 -0.503 0.000 1.082 24 H CA 2.267 58.087 56.048 -0.381 0.000 1.295 24 H CB -0.407 29.291 29.762 -0.107 0.000 1.380 24 H HN 0.961 nan 8.280 nan 0.000 0.548 25 Y N 0.693 120.303 120.300 -1.150 0.000 2.497 25 Y HA 0.319 4.864 4.550 -0.008 0.000 0.265 25 Y C 0.667 175.986 175.900 -0.969 0.000 1.111 25 Y CA -0.720 56.498 58.100 -1.470 0.000 1.288 25 Y CB -0.461 36.673 38.460 -2.208 0.000 1.082 25 Y HN -0.044 nan 8.280 nan 0.000 0.536 26 E N 1.858 121.521 120.200 -0.895 0.000 2.585 26 E HA 0.272 4.619 4.350 -0.007 0.000 0.252 26 E C 1.352 177.832 176.600 -0.200 0.000 0.981 26 E CA 1.458 57.529 56.400 -0.548 0.000 0.943 26 E CB -0.154 29.304 29.700 -0.403 0.000 0.923 26 E HN 0.668 nan 8.360 nan 0.000 0.486 27 G N 3.752 112.536 108.800 -0.027 0.000 2.184 27 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.264 27 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.264 27 G C 0.188 175.043 174.900 -0.075 0.000 0.975 27 G CA 0.403 45.497 45.100 -0.010 0.000 0.642 27 G HN 0.654 nan 8.290 nan 0.000 0.536 28 H N -0.205 119.004 119.070 0.232 0.000 2.693 28 H HA 0.716 5.268 4.556 -0.007 0.000 0.348 28 H C -0.029 175.595 175.328 0.494 0.000 1.222 28 H CA -0.194 56.069 56.048 0.359 0.000 1.270 28 H CB 1.641 31.693 29.762 0.483 0.000 1.798 28 H HN 0.102 nan 8.280 nan 0.000 0.592 29 K N 1.131 121.846 120.400 0.525 0.000 2.477 29 K HA 0.385 4.701 4.320 -0.007 0.000 0.255 29 K C -0.360 176.299 176.600 0.099 0.000 0.952 29 K CA -0.717 55.756 56.287 0.311 0.000 0.826 29 K CB 2.575 35.180 32.500 0.175 0.000 1.331 29 K HN 0.445 nan 8.250 nan 0.000 0.437 30 I N 3.168 123.740 120.570 0.003 0.000 2.441 30 I HA 0.132 4.298 4.170 -0.007 0.000 0.287 30 I C 1.598 177.704 176.117 -0.018 0.000 1.049 30 I CA 0.018 61.251 61.300 -0.112 0.000 1.381 30 I CB 0.479 38.426 38.000 -0.088 0.000 1.409 30 I HN 0.614 nan 8.210 nan 0.000 0.523 31 I N 1.579 122.130 120.570 -0.032 0.000 4.227 31 I HA 0.440 4.606 4.170 -0.007 0.000 0.334 31 I C 0.325 176.459 176.117 0.029 0.000 1.341 31 I CA 0.075 61.389 61.300 0.024 0.000 1.123 31 I CB 0.528 38.549 38.000 0.035 0.000 1.097 31 I HN 0.565 nan 8.210 nan 0.000 0.399 32 E N 1.738 121.905 120.200 -0.056 0.000 2.354 32 E HA 0.551 4.898 4.350 -0.007 0.000 0.283 32 E C -1.754 174.774 176.600 -0.120 0.000 0.938 32 E CA -0.631 55.672 56.400 -0.162 0.000 0.777 32 E CB 2.832 32.399 29.700 -0.222 0.000 1.222 32 E HN 0.261 nan 8.360 nan 0.000 0.423 33 I N 2.621 123.108 120.570 -0.139 0.000 2.465 33 I HA 0.565 4.731 4.170 -0.007 0.000 0.291 33 I C -0.002 176.135 176.117 0.032 0.000 1.014 33 I CA -0.777 60.494 61.300 -0.048 0.000 1.093 33 I CB 2.184 40.116 38.000 -0.114 0.000 1.267 33 I HN 0.569 nan 8.210 nan 0.000 0.431 34 G N 4.495 113.339 108.800 0.072 0.000 2.666 34 G HA2 0.781 4.738 3.960 -0.007 0.000 0.303 34 G HA3 0.781 4.738 3.960 -0.007 0.000 0.303 34 G C -1.451 173.529 174.900 0.133 0.000 1.412 34 G CA -0.463 44.654 45.100 0.028 0.000 0.979 34 G HN 0.758 nan 8.290 nan 0.000 0.507 35 A N 1.341 124.282 122.820 0.202 0.000 2.455 35 A HA 0.827 5.143 4.320 -0.007 0.000 0.300 35 A C -0.595 177.161 177.584 0.287 0.000 1.040 35 A CA -0.576 51.647 52.037 0.311 0.000 0.697 35 A CB 1.925 21.262 19.000 0.561 0.000 1.265 35 A HN 2.134 nan 8.150 nan 0.000 0.407 36 V N 0.276 120.333 119.914 0.237 0.000 2.540 36 V HA 0.724 4.840 4.120 -0.007 0.000 0.302 36 V C -0.310 175.901 176.094 0.195 0.000 1.035 36 V CA -0.535 61.882 62.300 0.195 0.000 0.873 36 V CB 1.470 33.352 31.823 0.098 0.000 0.992 36 V HN 0.983 nan 8.190 nan 0.000 0.428 37 E N 3.606 123.933 120.200 0.213 0.000 2.259 37 E HA 0.612 4.958 4.350 -0.007 0.000 0.281 37 E C -1.383 175.262 176.600 0.074 0.000 1.027 37 E CA -0.570 55.902 56.400 0.120 0.000 0.838 37 E CB 1.801 31.584 29.700 0.139 0.000 1.066 37 E HN 0.766 nan 8.360 nan 0.000 0.401 38 V N 5.151 125.090 119.914 0.042 0.000 2.483 38 V HA 0.346 4.462 4.120 -0.007 0.000 0.297 38 V C -0.683 175.425 176.094 0.025 0.000 1.027 38 V CA -0.795 61.529 62.300 0.040 0.000 0.855 38 V CB 1.822 33.676 31.823 0.053 0.000 0.995 38 V HN 0.492 nan 8.190 nan 0.000 0.424 39 V N 4.497 124.425 119.914 0.023 0.000 2.531 39 V HA 0.520 4.636 4.120 -0.007 0.000 0.301 39 V C 0.078 176.182 176.094 0.016 0.000 1.034 39 V CA -0.846 61.463 62.300 0.015 0.000 0.865 39 V CB 1.828 33.657 31.823 0.011 0.000 0.995 39 V HN 0.966 nan 8.190 nan 0.000 0.424 40 N N 4.135 122.844 118.700 0.014 0.000 2.725 40 N HA -0.199 4.537 4.740 -0.007 0.000 0.251 40 N C 0.641 176.159 175.510 0.013 0.000 1.031 40 N CA 1.087 54.144 53.050 0.012 0.000 0.720 40 N CB -0.867 37.626 38.487 0.009 0.000 0.930 40 N HN 0.883 nan 8.380 nan 0.000 0.543 41 R N -4.680 115.832 120.500 0.019 0.000 3.758 41 R HA -0.257 4.079 4.340 -0.007 0.000 0.299 41 R C 0.514 176.824 176.300 0.018 0.000 1.182 41 R CA 1.721 57.832 56.100 0.018 0.000 0.809 41 R CB -2.295 28.008 30.300 0.005 0.000 1.249 41 R HN 0.714 nan 8.270 nan 0.000 0.497 42 R N 0.846 121.359 120.500 0.022 0.000 2.575 42 R HA 0.565 4.901 4.340 -0.007 0.000 0.293 42 R C -0.196 176.122 176.300 0.030 0.000 0.983 42 R CA -0.651 55.463 56.100 0.022 0.000 0.887 42 R CB 0.889 31.200 30.300 0.019 0.000 1.184 42 R HN 0.149 nan 8.270 nan 0.000 0.445 43 L N 2.368 123.611 121.223 0.032 0.000 2.455 43 L HA 0.160 4.496 4.340 -0.007 0.000 0.272 43 L C 1.909 178.804 176.870 0.043 0.000 1.174 43 L CA 0.431 55.296 54.840 0.041 0.000 0.869 43 L CB 1.436 43.517 42.059 0.038 0.000 1.130 43 L HN 1.063 nan 8.230 nan 0.000 0.474 44 T N -1.923 112.664 114.554 0.054 0.000 3.035 44 T HA 0.133 4.479 4.350 -0.007 0.000 0.259 44 T C 1.373 176.109 174.700 0.060 0.000 1.078 44 T CA 0.474 62.606 62.100 0.055 0.000 1.132 44 T CB 0.342 69.248 68.868 0.063 0.000 0.900 44 T HN 0.934 nan 8.240 nan 0.000 0.480 45 G N 1.594 110.436 108.800 0.070 0.000 2.194 45 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.236 45 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.236 45 G C 0.070 175.020 174.900 0.084 0.000 0.987 45 G CA 0.034 45.172 45.100 0.065 0.000 0.635 45 G HN 0.733 nan 8.290 nan 0.000 0.520 46 N N 1.341 120.112 118.700 0.118 0.000 2.521 46 N HA 0.264 5.000 4.740 -0.007 0.000 0.236 46 N C -0.488 175.162 175.510 0.233 0.000 1.067 46 N CA -0.234 52.909 53.050 0.155 0.000 0.939 46 N CB 0.050 38.641 38.487 0.173 0.000 1.201 46 N HN 0.333 nan 8.380 nan 0.000 0.511 47 N N 1.650 120.433 118.700 0.139 0.000 2.563 47 N HA 0.432 5.168 4.740 -0.007 0.000 0.288 47 N C -1.297 174.151 175.510 -0.102 0.000 1.246 47 N CA -0.263 52.852 53.050 0.108 0.000 0.946 47 N CB 0.865 39.397 38.487 0.074 0.000 1.213 47 N HN 0.365 nan 8.380 nan 0.000 0.578 48 F N 0.383 120.122 119.950 -0.352 0.000 2.539 48 F HA 0.349 4.872 4.527 -0.007 0.000 0.318 48 F C -0.883 174.861 175.800 -0.093 0.000 1.135 48 F CA -0.481 57.280 58.000 -0.400 0.000 0.915 48 F CB 1.002 39.566 39.000 -0.725 0.000 1.176 48 F HN 0.384 nan 8.300 nan 0.000 0.440 49 H N 6.384 125.016 119.070 -0.729 0.000 3.096 49 H HA 0.632 5.184 4.556 -0.006 0.000 0.335 49 H C -1.974 172.974 175.328 -0.632 0.000 0.990 49 H CA -0.792 54.932 56.048 -0.541 0.000 1.393 49 H CB 1.724 31.310 29.762 -0.294 0.000 1.742 49 H HN 0.625 nan 8.280 nan 0.000 0.501 50 V N 2.121 121.625 119.914 -0.683 0.000 2.971 50 V HA 0.517 4.633 4.120 -0.007 0.000 0.309 50 V C -1.732 174.053 176.094 -0.515 0.000 1.130 50 V CA -0.873 61.064 62.300 -0.604 0.000 0.964 50 V CB 1.856 33.375 31.823 -0.507 0.000 1.029 50 V HN 0.532 nan 8.190 nan 0.000 0.427 51 Y N 2.798 122.926 120.300 -0.287 0.000 2.387 51 Y HA 0.830 5.376 4.550 -0.006 0.000 0.336 51 Y C 0.034 175.840 175.900 -0.157 0.000 1.067 51 Y CA -0.683 57.316 58.100 -0.169 0.000 1.114 51 Y CB 1.975 40.348 38.460 -0.145 0.000 1.208 51 Y HN 0.632 nan 8.280 nan 0.000 0.458 52 L N 2.767 124.028 121.223 0.064 0.000 2.341 52 L HA 0.522 4.858 4.340 -0.007 0.000 0.267 52 L C -0.527 176.359 176.870 0.027 0.000 1.009 52 L CA -1.273 53.581 54.840 0.024 0.000 0.819 52 L CB 2.054 44.142 42.059 0.048 0.000 1.323 52 L HN 0.434 nan 8.230 nan 0.000 0.425 53 K N 3.671 124.076 120.400 0.008 0.000 2.284 53 K HA 0.247 4.563 4.320 -0.007 0.000 0.287 53 K C -1.739 174.881 176.600 0.035 0.000 1.081 53 K CA -1.356 54.934 56.287 0.005 0.000 0.910 53 K CB 1.138 33.629 32.500 -0.016 0.000 1.088 53 K HN 0.281 nan 8.250 nan 0.000 0.478 54 P HA -0.038 nan 4.420 nan 0.000 0.230 54 P C -0.779 176.552 177.300 0.052 0.000 1.168 54 P CA 0.536 63.673 63.100 0.063 0.000 0.793 54 P CB 0.218 31.970 31.700 0.086 0.000 0.851 55 D N 0.083 120.506 120.400 0.038 0.000 2.945 55 D HA -0.156 4.480 4.640 -0.007 0.000 0.225 55 D C 0.309 176.628 176.300 0.033 0.000 1.158 55 D CA 1.174 55.191 54.000 0.028 0.000 0.805 55 D CB -1.000 39.814 40.800 0.024 0.000 1.098 55 D HN 0.547 nan 8.370 nan 0.000 0.426 56 R N -1.562 118.964 120.500 0.044 0.000 2.712 56 R HA 0.644 4.980 4.340 -0.007 0.000 0.272 56 R C -1.044 175.291 176.300 0.059 0.000 1.032 56 R CA -0.980 55.147 56.100 0.045 0.000 0.874 56 R CB 0.730 31.059 30.300 0.048 0.000 1.256 56 R HN -0.058 nan 8.270 nan 0.000 0.468 57 L N 1.298 122.554 121.223 0.054 0.000 2.418 57 L HA 0.434 4.770 4.340 -0.007 0.000 0.265 57 L C -0.054 176.884 176.870 0.113 0.000 1.143 57 L CA -1.268 53.610 54.840 0.064 0.000 0.809 57 L CB 1.461 43.542 42.059 0.036 0.000 1.124 57 L HN 0.355 nan 8.230 nan 0.000 0.456 58 V N 1.289 121.280 119.914 0.129 0.000 2.530 58 V HA 0.067 4.183 4.120 -0.007 0.000 0.282 58 V C 0.011 176.208 176.094 0.172 0.000 1.048 58 V CA -0.574 61.850 62.300 0.205 0.000 0.997 58 V CB 1.118 33.111 31.823 0.284 0.000 0.987 58 V HN 0.606 nan 8.190 nan 0.000 0.477 59 D N 6.407 126.933 120.400 0.209 0.000 2.399 59 D HA 0.148 4.784 4.640 -0.007 0.000 0.241 59 D C -1.362 175.020 176.300 0.136 0.000 1.133 59 D CA -1.498 52.601 54.000 0.165 0.000 0.890 59 D CB 1.453 42.375 40.800 0.203 0.000 1.201 59 D HN 0.267 nan 8.370 nan 0.000 0.432 60 P HA -0.199 nan 4.420 nan 0.000 0.216 60 P C 1.223 178.585 177.300 0.104 0.000 1.154 60 P CA 1.275 64.441 63.100 0.109 0.000 0.865 60 P CB 0.338 32.079 31.700 0.068 0.000 0.789 61 E N -0.590 119.644 120.200 0.058 0.000 2.051 61 E HA -0.218 4.128 4.350 -0.007 0.000 0.192 61 E C 1.940 178.509 176.600 -0.052 0.000 0.991 61 E CA 1.325 57.729 56.400 0.007 0.000 0.799 61 E CB -0.539 29.167 29.700 0.011 0.000 0.748 61 E HN 0.080 nan 8.360 nan 0.000 0.449 62 A N 0.572 123.375 122.820 -0.028 0.000 1.902 62 A HA -0.178 4.138 4.320 -0.007 0.000 0.217 62 A C 2.003 179.288 177.584 -0.498 0.000 1.181 62 A CA 1.302 53.250 52.037 -0.148 0.000 0.623 62 A CB -0.906 18.139 19.000 0.074 0.000 0.818 62 A HN 0.521 nan 8.150 nan 0.000 0.443 63 F N 1.379 121.125 119.950 -0.340 0.000 2.216 63 F HA -0.028 4.503 4.527 0.008 0.000 0.300 63 F C 2.184 177.816 175.800 -0.280 0.000 1.085 63 F CA 1.260 59.077 58.000 -0.304 0.000 1.326 63 F CB -0.589 38.372 39.000 -0.064 0.000 1.027 63 F HN 0.187 nan 8.300 nan 0.000 0.497 64 G N -0.637 108.013 108.800 -0.250 0.000 2.509 64 G HA2 -0.106 3.850 3.960 -0.007 0.000 0.218 64 G HA3 -0.106 3.850 3.960 -0.007 0.000 0.218 64 G C 1.548 176.224 174.900 -0.373 0.000 1.124 64 G CA 1.060 45.987 45.100 -0.288 0.000 0.776 64 G HN 0.361 nan 8.290 nan 0.000 0.547 65 V N 0.576 120.223 119.914 -0.445 0.000 2.492 65 V HA 0.010 4.126 4.120 -0.007 0.000 0.241 65 V C 2.220 178.075 176.094 -0.397 0.000 1.041 65 V CA 1.675 63.696 62.300 -0.465 0.000 1.057 65 V CB -0.423 31.167 31.823 -0.388 0.000 0.711 65 V HN 0.732 nan 8.190 nan 0.000 0.468 66 H N -0.995 117.956 119.070 -0.198 0.000 2.750 66 H HA 0.283 4.834 4.556 -0.009 0.000 0.263 66 H C 1.693 176.911 175.328 -0.184 0.000 0.964 66 H CA 0.818 56.800 56.048 -0.111 0.000 1.205 66 H CB 0.541 30.314 29.762 0.018 0.000 1.454 66 H HN 0.438 nan 8.280 nan 0.000 0.503 67 G N 2.120 110.727 108.800 -0.322 0.000 2.187 67 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.261 67 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.261 67 G C 0.115 175.036 174.900 0.036 0.000 1.000 67 G CA 0.466 45.218 45.100 -0.580 0.000 0.718 67 G HN 0.480 nan 8.290 nan 0.000 0.519 68 I N 1.475 122.337 120.570 0.486 0.000 2.363 68 I HA 0.458 4.624 4.170 -0.007 0.000 0.292 68 I C 1.089 177.513 176.117 0.511 0.000 1.075 68 I CA -0.094 61.418 61.300 0.354 0.000 1.333 68 I CB 1.020 39.114 38.000 0.156 0.000 1.415 68 I HN 0.300 nan 8.210 nan 0.000 0.502 69 A N 5.453 128.500 122.820 0.378 0.000 2.371 69 A HA 0.153 4.469 4.320 -0.007 0.000 0.257 69 A C 1.044 178.734 177.584 0.178 0.000 1.089 69 A CA -0.491 51.694 52.037 0.247 0.000 0.794 69 A CB 0.292 19.389 19.000 0.161 0.000 1.029 69 A HN 0.783 nan 8.150 nan 0.000 0.488 70 D N 1.673 122.119 120.400 0.076 0.000 2.123 70 D HA -0.162 4.474 4.640 -0.007 0.000 0.196 70 D C 2.115 178.451 176.300 0.060 0.000 0.992 70 D CA 1.954 55.992 54.000 0.063 0.000 0.833 70 D CB -0.318 40.489 40.800 0.013 0.000 0.954 70 D HN 0.864 nan 8.370 nan 0.000 0.455 71 E N 0.872 121.106 120.200 0.056 0.000 2.160 71 E HA -0.192 4.154 4.350 -0.007 0.000 0.195 71 E C 1.727 178.371 176.600 0.074 0.000 0.991 71 E CA 0.822 57.252 56.400 0.050 0.000 0.810 71 E CB -1.241 28.486 29.700 0.045 0.000 0.742 71 E HN 0.366 nan 8.360 nan 0.000 0.466 72 F N 0.467 120.390 119.950 -0.046 0.000 2.365 72 F HA 0.104 4.625 4.527 -0.010 0.000 0.300 72 F C 1.902 177.639 175.800 -0.104 0.000 1.090 72 F CA 1.063 59.008 58.000 -0.091 0.000 1.408 72 F CB 0.130 39.052 39.000 -0.130 0.000 1.060 72 F HN 0.148 nan 8.300 nan 0.000 0.534 73 L N -0.638 120.510 121.223 -0.126 0.000 2.529 73 L HA -0.011 4.325 4.340 -0.007 0.000 0.223 73 L C 2.082 178.864 176.870 -0.146 0.000 1.113 73 L CA 0.056 54.786 54.840 -0.183 0.000 0.861 73 L CB -0.496 41.553 42.059 -0.018 0.000 1.012 73 L HN 0.128 nan 8.230 nan 0.000 0.461 74 L N 0.916 122.074 121.223 -0.108 0.000 2.081 74 L HA -0.226 4.110 4.340 -0.007 0.000 0.212 74 L C 1.839 178.652 176.870 -0.096 0.000 1.080 74 L CA 1.488 56.282 54.840 -0.076 0.000 0.754 74 L CB -0.548 41.480 42.059 -0.051 0.000 0.893 74 L HN 0.494 nan 8.230 nan 0.000 0.433 75 D N -1.821 118.491 120.400 -0.147 0.000 2.363 75 D HA 0.011 4.647 4.640 -0.007 0.000 0.214 75 D C 0.539 176.748 176.300 -0.152 0.000 1.093 75 D CA -0.044 53.876 54.000 -0.134 0.000 0.837 75 D CB 0.129 40.848 40.800 -0.136 0.000 0.948 75 D HN 0.018 nan 8.370 nan 0.000 0.507 76 K N 1.750 122.046 120.400 -0.173 0.000 2.090 76 K HA 0.363 4.679 4.320 -0.007 0.000 0.250 76 K C -2.158 174.389 176.600 -0.089 0.000 1.004 76 K CA -1.843 54.352 56.287 -0.153 0.000 0.919 76 K CB 0.304 32.702 32.500 -0.169 0.000 1.045 76 K HN 0.108 nan 8.250 nan 0.000 0.471 77 P HA 0.035 nan 4.420 nan 0.000 0.274 77 P C -0.242 177.043 177.300 -0.025 0.000 1.246 77 P CA -0.171 62.898 63.100 -0.051 0.000 0.795 77 P CB 0.341 32.004 31.700 -0.063 0.000 1.006 78 T N -2.153 112.399 114.554 -0.003 0.000 2.881 78 T HA 0.209 4.555 4.350 -0.007 0.000 0.278 78 T C 0.967 175.704 174.700 0.061 0.000 0.982 78 T CA -0.494 61.631 62.100 0.042 0.000 0.989 78 T CB 0.283 69.181 68.868 0.050 0.000 1.058 78 T HN 0.259 nan 8.240 nan 0.000 0.529 79 F N 1.387 121.322 119.950 -0.025 0.000 2.161 79 F HA 0.015 4.538 4.527 -0.007 0.000 0.300 79 F C 2.571 178.383 175.800 0.019 0.000 1.089 79 F CA 1.754 59.736 58.000 -0.029 0.000 1.282 79 F CB -0.902 38.062 39.000 -0.060 0.000 1.010 79 F HN 0.745 nan 8.300 nan 0.000 0.485 80 A N 0.003 122.905 122.820 0.136 0.000 1.978 80 A HA -0.227 4.089 4.320 -0.007 0.000 0.220 80 A C 2.046 179.623 177.584 -0.012 0.000 1.170 80 A CA 1.949 54.033 52.037 0.078 0.000 0.636 80 A CB -0.820 18.240 19.000 0.100 0.000 0.810 80 A HN 0.594 nan 8.150 nan 0.000 0.448 81 E N -0.548 119.638 120.200 -0.024 0.000 2.358 81 E HA -0.036 4.310 4.350 -0.007 0.000 0.195 81 E C 1.582 178.157 176.600 -0.043 0.000 1.010 81 E CA 1.106 57.490 56.400 -0.027 0.000 0.856 81 E CB -0.014 29.674 29.700 -0.020 0.000 0.795 81 E HN 0.675 nan 8.360 nan 0.000 0.504 82 V N -3.676 116.176 119.914 -0.104 0.000 3.605 82 V HA 0.384 4.500 4.120 -0.007 0.000 0.284 82 V C 1.974 178.031 176.094 -0.061 0.000 1.386 82 V CA 0.488 62.758 62.300 -0.050 0.000 1.053 82 V CB 0.493 32.287 31.823 -0.048 0.000 0.857 82 V HN 0.102 nan 8.190 nan 0.000 0.436 83 A N 1.308 123.996 122.820 -0.220 0.000 1.892 83 A HA -0.245 4.071 4.320 -0.007 0.000 0.218 83 A C 1.926 179.577 177.584 0.112 0.000 1.188 83 A CA 2.495 54.476 52.037 -0.094 0.000 0.631 83 A CB -0.802 18.180 19.000 -0.030 0.000 0.822 83 A HN 0.590 nan 8.150 nan 0.000 0.447 84 D N -0.929 119.500 120.400 0.047 0.000 2.084 84 D HA -0.173 4.463 4.640 -0.007 0.000 0.194 84 D C 1.934 178.249 176.300 0.025 0.000 0.990 84 D CA 1.659 55.672 54.000 0.020 0.000 0.826 84 D CB -0.413 40.391 40.800 0.005 0.000 0.971 84 D HN 0.755 nan 8.370 nan 0.000 0.453 85 E N -0.370 119.869 120.200 0.065 0.000 2.110 85 E HA -0.182 4.164 4.350 -0.007 0.000 0.193 85 E C 2.011 178.615 176.600 0.007 0.000 0.988 85 E CA 0.432 56.881 56.400 0.082 0.000 0.804 85 E CB -0.140 29.667 29.700 0.178 0.000 0.745 85 E HN 0.098 nan 8.360 nan 0.000 0.458 86 F N 1.178 120.989 119.950 -0.232 0.000 2.102 86 F HA -0.148 4.375 4.527 -0.005 0.000 0.298 86 F C 2.002 177.709 175.800 -0.156 0.000 1.105 86 F CA 1.592 59.291 58.000 -0.503 0.000 1.239 86 F CB -0.376 38.462 39.000 -0.270 0.000 0.991 86 F HN 0.036 nan 8.300 nan 0.000 0.474 87 M N -0.204 119.322 119.600 -0.122 0.000 2.175 87 M HA -0.195 4.281 4.480 -0.007 0.000 0.264 87 M C 1.705 177.880 176.300 -0.209 0.000 1.063 87 M CA 1.646 56.797 55.300 -0.249 0.000 1.119 87 M CB -0.624 31.799 32.600 -0.294 0.000 1.377 87 M HN 0.020 nan 8.290 nan 0.000 0.415 88 D N -0.417 119.911 120.400 -0.120 0.000 2.178 88 D HA -0.177 4.459 4.640 -0.007 0.000 0.201 88 D C 1.680 177.962 176.300 -0.031 0.000 0.980 88 D CA 1.295 55.251 54.000 -0.074 0.000 0.842 88 D CB -0.298 40.491 40.800 -0.018 0.000 0.948 88 D HN 0.384 nan 8.370 nan 0.000 0.472 89 Y N 1.589 121.785 120.300 -0.173 0.000 2.220 89 Y HA -0.068 4.478 4.550 -0.006 0.000 0.291 89 Y C 2.164 177.988 175.900 -0.126 0.000 1.129 89 Y CA 1.108 59.123 58.100 -0.143 0.000 1.161 89 Y CB -0.166 38.156 38.460 -0.230 0.000 0.997 89 Y HN -0.001 nan 8.280 nan 0.000 0.522 90 I N -1.591 118.857 120.570 -0.204 0.000 3.030 90 I HA 0.091 4.257 4.170 -0.007 0.000 0.270 90 I C 1.234 177.291 176.117 -0.101 0.000 1.211 90 I CA 0.130 61.302 61.300 -0.214 0.000 1.479 90 I CB -0.509 37.369 38.000 -0.203 0.000 1.105 90 I HN -0.125 nan 8.210 nan 0.000 0.447 91 R N 2.545 123.007 120.500 -0.064 0.000 2.481 91 R HA -0.004 4.333 4.340 -0.007 0.000 0.291 91 R C 1.237 177.537 176.300 -0.000 0.000 0.934 91 R CA 1.469 57.581 56.100 0.021 0.000 1.116 91 R CB -0.047 30.184 30.300 -0.116 0.000 0.895 91 R HN 0.678 nan 8.270 nan 0.000 0.410 92 G N 1.960 110.798 108.800 0.063 0.000 2.220 92 G HA2 -0.361 3.595 3.960 -0.007 0.000 0.269 92 G HA3 -0.361 3.595 3.960 -0.007 0.000 0.269 92 G C 0.148 175.033 174.900 -0.024 0.000 0.977 92 G CA 0.364 45.471 45.100 0.011 0.000 0.634 92 G HN 0.949 nan 8.290 nan 0.000 0.539 93 A N -0.191 122.600 122.820 -0.048 0.000 2.257 93 A HA 0.702 5.018 4.320 -0.007 0.000 0.289 93 A C 0.429 177.981 177.584 -0.055 0.000 1.095 93 A CA 0.478 52.474 52.037 -0.068 0.000 0.836 93 A CB 0.541 19.470 19.000 -0.118 0.000 1.111 93 A HN 0.722 nan 8.150 nan 0.000 0.497 94 E N 0.992 121.163 120.200 -0.047 0.000 2.081 94 E HA 0.425 4.771 4.350 -0.007 0.000 0.281 94 E C -1.262 175.308 176.600 -0.051 0.000 0.986 94 E CA -0.296 56.080 56.400 -0.041 0.000 0.796 94 E CB 0.304 29.992 29.700 -0.020 0.000 1.085 94 E HN 0.537 nan 8.360 nan 0.000 0.398 95 L N 4.636 125.827 121.223 -0.053 0.000 2.319 95 L HA 0.265 4.601 4.340 -0.007 0.000 0.280 95 L C -0.515 176.314 176.870 -0.069 0.000 1.099 95 L CA -0.730 54.087 54.840 -0.040 0.000 0.828 95 L CB 1.321 43.369 42.059 -0.018 0.000 1.150 95 L HN 0.408 nan 8.230 nan 0.000 0.442 96 V N 5.989 125.844 119.914 -0.098 0.000 2.334 96 V HA 0.482 4.598 4.120 -0.007 0.000 0.281 96 V C 0.013 176.043 176.094 -0.105 0.000 1.016 96 V CA -0.236 61.937 62.300 -0.212 0.000 0.832 96 V CB 1.497 33.058 31.823 -0.436 0.000 0.999 96 V HN 0.514 nan 8.190 nan 0.000 0.439 97 I N 3.358 123.898 120.570 -0.050 0.000 2.619 97 I HA 0.398 4.564 4.170 -0.007 0.000 0.292 97 I C -0.759 175.415 176.117 0.095 0.000 1.100 97 I CA -0.905 60.425 61.300 0.050 0.000 1.043 97 I CB 2.358 40.413 38.000 0.092 0.000 1.239 97 I HN 0.516 nan 8.210 nan 0.000 0.420 98 H N 5.989 125.068 119.070 0.014 0.000 2.934 98 H HA 0.209 4.761 4.556 -0.007 0.000 0.273 98 H C 0.112 175.466 175.328 0.044 0.000 1.121 98 H CA 0.570 56.631 56.048 0.022 0.000 1.451 98 H CB 0.132 29.900 29.762 0.011 0.000 1.469 98 H HN 0.590 nan 8.280 nan 0.000 0.476 99 N N 2.791 121.432 118.700 -0.099 0.000 2.858 99 N HA -0.194 4.542 4.740 -0.007 0.000 0.247 99 N C 0.792 176.355 175.510 0.088 0.000 1.092 99 N CA 0.695 53.723 53.050 -0.036 0.000 0.675 99 N CB -1.314 37.147 38.487 -0.043 0.000 0.959 99 N HN 0.704 nan 8.380 nan 0.000 0.558 100 A N 0.612 123.474 122.820 0.069 0.000 1.940 100 A HA -0.097 4.219 4.320 -0.007 0.000 0.221 100 A C 2.467 180.132 177.584 0.135 0.000 1.190 100 A CA 2.900 54.997 52.037 0.100 0.000 0.647 100 A CB -1.177 17.854 19.000 0.051 0.000 0.821 100 A HN 1.244 nan 8.150 nan 0.000 0.457 101 A N -1.609 121.278 122.820 0.111 0.000 1.986 101 A HA -0.075 4.241 4.320 -0.007 0.000 0.220 101 A C 1.987 179.679 177.584 0.180 0.000 1.171 101 A CA 1.738 53.851 52.037 0.126 0.000 0.640 101 A CB -0.675 18.375 19.000 0.085 0.000 0.811 101 A HN 0.768 nan 8.150 nan 0.000 0.451 102 F N 1.317 121.286 119.950 0.031 0.000 2.031 102 F HA -0.162 4.360 4.527 -0.008 0.000 0.295 102 F C 1.769 177.820 175.800 0.418 0.000 1.133 102 F CA 2.352 60.391 58.000 0.064 0.000 1.188 102 F CB -0.513 38.505 39.000 0.030 0.000 0.974 102 F HN 0.316 nan 8.300 nan 0.000 0.473 103 D N 0.454 121.055 120.400 0.335 0.000 2.117 103 D HA -0.173 4.463 4.640 -0.007 0.000 0.198 103 D C 2.371 178.791 176.300 0.199 0.000 0.982 103 D CA 1.435 55.588 54.000 0.256 0.000 0.828 103 D CB -0.169 40.812 40.800 0.301 0.000 0.967 103 D HN 0.198 nan 8.370 nan 0.000 0.464 104 I N 1.164 121.838 120.570 0.174 0.000 2.286 104 I HA -0.115 4.051 4.170 -0.007 0.000 0.248 104 I C 2.524 178.680 176.117 0.065 0.000 1.115 104 I CA 1.264 62.637 61.300 0.122 0.000 1.392 104 I CB -1.492 36.561 38.000 0.088 0.000 1.065 104 I HN 0.066 nan 8.210 nan 0.000 0.418 105 G N 0.275 109.129 108.800 0.090 0.000 2.421 105 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.216 105 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.216 105 G C 1.665 176.269 174.900 -0.493 0.000 1.171 105 G CA 0.398 45.437 45.100 -0.101 0.000 0.775 105 G HN 0.214 nan 8.290 nan 0.000 0.543 106 F N 0.502 120.304 119.950 -0.246 0.000 2.146 106 F HA 0.101 4.623 4.527 -0.008 0.000 0.298 106 F C 2.964 178.614 175.800 -0.252 0.000 1.096 106 F CA 1.229 59.078 58.000 -0.250 0.000 1.275 106 F CB -0.182 38.692 39.000 -0.209 0.000 1.008 106 F HN 0.036 nan 8.300 nan 0.000 0.480 107 M N -0.425 119.190 119.600 0.025 0.000 2.086 107 M HA -0.235 4.242 4.480 -0.007 0.000 0.261 107 M C 1.773 178.013 176.300 -0.101 0.000 1.067 107 M CA 1.704 56.964 55.300 -0.067 0.000 1.116 107 M CB -0.507 32.208 32.600 0.191 0.000 1.348 107 M HN -0.049 nan 8.290 nan 0.000 0.407 108 D N -0.682 119.742 120.400 0.040 0.000 2.178 108 D HA -0.166 4.470 4.640 -0.007 0.000 0.202 108 D C 1.703 177.985 176.300 -0.031 0.000 0.974 108 D CA 1.148 55.220 54.000 0.121 0.000 0.841 108 D CB -0.340 40.478 40.800 0.029 0.000 0.953 108 D HN 0.361 nan 8.370 nan 0.000 0.478 109 Y N 2.197 122.232 120.300 -0.442 0.000 2.114 109 Y HA -0.173 4.372 4.550 -0.008 0.000 0.284 109 Y C 2.058 177.773 175.900 -0.309 0.000 1.143 109 Y CA 1.489 59.291 58.100 -0.498 0.000 1.135 109 Y CB -0.120 37.828 38.460 -0.853 0.000 0.980 109 Y HN -0.141 nan 8.280 nan 0.000 0.499 110 E N -0.507 119.370 120.200 -0.538 0.000 2.110 110 E HA -0.182 4.164 4.350 -0.007 0.000 0.193 110 E C 2.133 178.442 176.600 -0.484 0.000 0.988 110 E CA 1.196 57.084 56.400 -0.854 0.000 0.804 110 E CB -0.576 28.135 29.700 -1.649 0.000 0.745 110 E HN 0.465 nan 8.360 nan 0.000 0.458 111 F N 1.499 121.362 119.950 -0.145 0.000 2.186 111 F HA -0.168 4.356 4.527 -0.005 0.000 0.299 111 F C 2.830 178.648 175.800 0.031 0.000 1.090 111 F CA 1.342 59.422 58.000 0.135 0.000 1.307 111 F CB -0.932 38.184 39.000 0.193 0.000 1.019 111 F HN 0.004 nan 8.300 nan 0.000 0.489 112 S N 0.124 115.904 115.700 0.132 0.000 2.402 112 S HA -0.150 4.316 4.470 -0.007 0.000 0.229 112 S C 1.989 176.582 174.600 -0.011 0.000 1.021 112 S CA 0.933 59.164 58.200 0.052 0.000 0.974 112 S CB -1.003 62.210 63.200 0.022 0.000 0.800 112 S HN 0.423 nan 8.310 nan 0.000 0.484 113 L N 0.710 121.863 121.223 -0.117 0.000 2.362 113 L HA 0.086 4.422 4.340 -0.007 0.000 0.219 113 L C 2.149 179.010 176.870 -0.016 0.000 1.134 113 L CA 0.629 55.393 54.840 -0.126 0.000 0.807 113 L CB -0.590 41.306 42.059 -0.272 0.000 0.927 113 L HN 0.350 nan 8.230 nan 0.000 0.447 114 L N -0.407 120.853 121.223 0.061 0.000 2.376 114 L HA -0.077 4.259 4.340 -0.007 0.000 0.219 114 L C 0.775 177.686 176.870 0.068 0.000 1.133 114 L CA 0.319 55.221 54.840 0.104 0.000 0.816 114 L CB -0.376 41.802 42.059 0.199 0.000 0.933 114 L HN 0.234 nan 8.230 nan 0.000 0.449 115 K N 0.671 121.103 120.400 0.052 0.000 3.150 115 K HA -0.217 4.099 4.320 -0.007 0.000 0.267 115 K C 0.427 177.049 176.600 0.036 0.000 1.028 115 K CA 0.437 56.745 56.287 0.036 0.000 0.753 115 K CB -1.186 31.329 32.500 0.025 0.000 1.288 115 K HN 0.423 nan 8.250 nan 0.000 0.473 116 R N 0.476 121.003 120.500 0.044 0.000 2.543 116 R HA 0.043 4.379 4.340 -0.007 0.000 0.323 116 R C -0.442 175.863 176.300 0.009 0.000 1.002 116 R CA -0.347 55.769 56.100 0.026 0.000 1.106 116 R CB 0.412 30.732 30.300 0.033 0.000 1.280 116 R HN 0.239 nan 8.270 nan 0.000 0.549 117 D N 1.166 121.576 120.400 0.016 0.000 2.837 117 D HA -0.195 4.441 4.640 -0.007 0.000 0.230 117 D C -0.358 175.938 176.300 -0.008 0.000 1.152 117 D CA 0.991 54.995 54.000 0.007 0.000 0.736 117 D CB -1.103 39.696 40.800 -0.002 0.000 1.084 117 D HN 0.366 nan 8.370 nan 0.000 0.429 118 I N 1.885 122.451 120.570 -0.006 0.000 2.533 118 I HA 0.083 4.249 4.170 -0.007 0.000 0.284 118 I C -0.899 175.216 176.117 -0.003 0.000 1.109 118 I CA -1.127 60.137 61.300 -0.060 0.000 1.412 118 I CB 0.358 38.284 38.000 -0.124 0.000 1.396 118 I HN -0.136 nan 8.210 nan 0.000 0.543 119 P HA 0.129 nan 4.420 nan 0.000 0.273 119 P C -0.782 176.597 177.300 0.132 0.000 1.250 119 P CA -0.563 62.589 63.100 0.087 0.000 0.793 119 P CB 0.624 32.392 31.700 0.114 0.000 1.011 120 K N 0.143 120.579 120.400 0.061 0.000 2.436 120 K HA 0.051 4.367 4.320 -0.007 0.000 0.275 120 K C 1.586 178.070 176.600 -0.194 0.000 0.999 120 K CA 0.187 56.472 56.287 -0.004 0.000 0.980 120 K CB -0.023 32.465 32.500 -0.020 0.000 0.919 120 K HN 0.389 nan 8.250 nan 0.000 0.484 121 T N 1.806 116.188 114.554 -0.287 0.000 2.699 121 T HA -0.179 4.167 4.350 -0.007 0.000 0.268 121 T C 1.337 175.561 174.700 -0.794 0.000 1.036 121 T CA 1.981 63.610 62.100 -0.786 0.000 1.147 121 T CB -0.326 68.369 68.868 -0.288 0.000 0.862 121 T HN 0.693 nan 8.240 nan 0.000 0.446 122 N N 1.743 120.224 118.700 -0.364 0.000 2.609 122 N HA -0.057 4.680 4.740 -0.007 0.000 0.190 122 N C 1.376 176.758 175.510 -0.212 0.000 1.157 122 N CA 1.166 54.065 53.050 -0.251 0.000 0.918 122 N CB -0.816 37.596 38.487 -0.124 0.000 0.978 122 N HN 0.556 nan 8.380 nan 0.000 0.448 123 T N -3.934 110.470 114.554 -0.249 0.000 3.037 123 T HA 0.104 4.450 4.350 -0.007 0.000 0.251 123 T C 0.804 175.507 174.700 0.006 0.000 1.079 123 T CA -0.080 61.973 62.100 -0.079 0.000 1.067 123 T CB -0.567 68.308 68.868 0.011 0.000 0.948 123 T HN 0.302 nan 8.240 nan 0.000 0.496 124 F N -0.504 119.405 119.950 -0.067 0.000 2.798 124 F HA 0.728 5.251 4.527 -0.007 0.000 0.328 124 F C -0.065 175.686 175.800 -0.082 0.000 1.098 124 F CA -1.923 56.028 58.000 -0.082 0.000 1.172 124 F CB -0.199 38.734 39.000 -0.112 0.000 1.072 124 F HN 0.090 nan 8.300 nan 0.000 0.555 125 C N 1.461 120.611 119.300 -0.251 0.000 2.797 125 C HA 0.517 4.973 4.460 -0.007 0.000 0.306 125 C C -0.498 174.407 174.990 -0.141 0.000 1.207 125 C CA -1.277 57.639 59.018 -0.171 0.000 1.507 125 C CB 1.860 29.448 27.740 -0.254 0.000 2.028 125 C HN 0.405 nan 8.230 nan 0.000 0.475 126 K N 1.620 121.970 120.400 -0.083 0.000 2.205 126 K HA 0.688 5.004 4.320 -0.007 0.000 0.279 126 K C -1.240 175.322 176.600 -0.064 0.000 1.027 126 K CA -0.191 56.059 56.287 -0.062 0.000 0.932 126 K CB 0.822 33.301 32.500 -0.036 0.000 1.032 126 K HN 0.536 nan 8.250 nan 0.000 0.466 127 V N 3.533 123.414 119.914 -0.055 0.000 2.409 127 V HA 0.256 4.372 4.120 -0.007 0.000 0.291 127 V C -0.585 175.493 176.094 -0.028 0.000 1.020 127 V CA -0.719 61.555 62.300 -0.043 0.000 0.848 127 V CB 1.710 33.509 31.823 -0.039 0.000 0.990 127 V HN 0.849 nan 8.190 nan 0.000 0.430 128 T N 3.290 117.821 114.554 -0.038 0.000 2.770 128 T HA 0.271 4.617 4.350 -0.007 0.000 0.283 128 T C -0.584 174.090 174.700 -0.043 0.000 0.988 128 T CA -0.306 61.773 62.100 -0.035 0.000 0.957 128 T CB 1.164 69.998 68.868 -0.057 0.000 0.930 128 T HN 0.709 nan 8.240 nan 0.000 0.443 129 D N 2.227 122.622 120.400 -0.008 0.000 2.411 129 D HA 0.152 4.788 4.640 -0.007 0.000 0.225 129 D C 1.407 177.718 176.300 0.018 0.000 1.156 129 D CA -0.404 53.594 54.000 -0.004 0.000 0.874 129 D CB 0.855 41.654 40.800 -0.002 0.000 1.034 129 D HN 0.478 nan 8.370 nan 0.000 0.502 130 S N 3.216 118.933 115.700 0.029 0.000 2.474 130 S HA -0.183 4.283 4.470 -0.007 0.000 0.235 130 S C 1.746 176.461 174.600 0.193 0.000 0.997 130 S CA 0.116 58.422 58.200 0.177 0.000 0.949 130 S CB -0.069 63.258 63.200 0.212 0.000 0.766 130 S HN 0.470 nan 8.310 nan 0.000 0.517 131 L N 1.736 122.886 121.223 -0.122 0.000 2.131 131 L HA 0.375 4.711 4.340 -0.007 0.000 0.206 131 L C 2.530 179.369 176.870 -0.052 0.000 1.087 131 L CA 1.383 56.026 54.840 -0.328 0.000 0.767 131 L CB -1.220 40.473 42.059 -0.609 0.000 0.917 131 L HN 0.304 nan 8.230 nan 0.000 0.441 132 A N -1.100 121.710 122.820 -0.018 0.000 1.930 132 A HA -0.086 4.230 4.320 -0.007 0.000 0.217 132 A C 2.221 179.842 177.584 0.063 0.000 1.175 132 A CA 1.707 53.755 52.037 0.019 0.000 0.627 132 A CB -0.953 18.056 19.000 0.016 0.000 0.815 132 A HN 0.267 nan 8.150 nan 0.000 0.443 133 V N -0.057 119.919 119.914 0.104 0.000 2.295 133 V HA -0.254 3.862 4.120 -0.007 0.000 0.246 133 V C 3.051 179.233 176.094 0.146 0.000 1.049 133 V CA 1.982 64.363 62.300 0.136 0.000 1.024 133 V CB -1.213 30.753 31.823 0.239 0.000 0.648 133 V HN 0.604 nan 8.190 nan 0.000 0.447 134 A N -0.139 122.815 122.820 0.224 0.000 1.898 134 A HA -0.209 4.107 4.320 -0.007 0.000 0.216 134 A C 2.363 180.114 177.584 0.277 0.000 1.181 134 A CA 1.725 53.961 52.037 0.332 0.000 0.620 134 A CB -0.490 18.753 19.000 0.407 0.000 0.819 134 A HN 0.497 nan 8.150 nan 0.000 0.442 135 R N -0.574 120.026 120.500 0.168 0.000 2.120 135 R HA -0.114 4.223 4.340 -0.007 0.000 0.234 135 R C 2.296 178.644 176.300 0.080 0.000 1.123 135 R CA 1.596 57.770 56.100 0.124 0.000 0.975 135 R CB -0.206 30.134 30.300 0.068 0.000 0.866 135 R HN 0.602 nan 8.270 nan 0.000 0.446 136 K N 0.533 120.961 120.400 0.047 0.000 2.103 136 K HA -0.075 4.241 4.320 -0.007 0.000 0.204 136 K C 2.017 178.577 176.600 -0.067 0.000 1.052 136 K CA 1.095 57.382 56.287 -0.000 0.000 0.945 136 K CB 0.068 32.568 32.500 -0.000 0.000 0.722 136 K HN 0.082 nan 8.250 nan 0.000 0.443 137 M N -0.336 119.183 119.600 -0.136 0.000 2.288 137 M HA 0.027 4.503 4.480 -0.007 0.000 0.266 137 M C -0.370 175.533 176.300 -0.661 0.000 1.072 137 M CA 1.175 56.213 55.300 -0.436 0.000 1.132 137 M CB 0.563 32.797 32.600 -0.610 0.000 1.386 137 M HN -0.022 nan 8.290 nan 0.000 0.432 138 F N 1.360 121.338 119.950 0.047 0.000 2.542 138 F HA 0.408 4.931 4.527 -0.006 0.000 0.323 138 F C -2.222 173.593 175.800 0.026 0.000 1.411 138 F CA -2.889 55.131 58.000 0.033 0.000 1.124 138 F CB -0.171 38.853 39.000 0.040 0.000 1.331 138 F HN -0.027 nan 8.300 nan 0.000 0.560 139 P HA 0.130 nan 4.420 nan 0.000 0.268 139 P C 0.915 178.266 177.300 0.085 0.000 1.205 139 P CA 0.882 64.032 63.100 0.083 0.000 0.771 139 P CB 1.346 33.070 31.700 0.039 0.000 0.858 140 G N 1.281 110.122 108.800 0.067 0.000 2.155 140 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.257 140 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.257 140 G C 0.094 175.027 174.900 0.054 0.000 0.983 140 G CA 0.166 45.297 45.100 0.051 0.000 0.676 140 G HN 0.591 nan 8.290 nan 0.000 0.528 141 K N -0.391 120.055 120.400 0.076 0.000 2.306 141 K HA 0.571 4.887 4.320 -0.007 0.000 0.236 141 K C 0.548 177.172 176.600 0.039 0.000 1.013 141 K CA -1.104 55.215 56.287 0.053 0.000 0.857 141 K CB 1.007 33.547 32.500 0.066 0.000 1.214 141 K HN 0.255 nan 8.250 nan 0.000 0.449 142 R N 1.242 121.744 120.500 0.004 0.000 2.491 142 R HA 0.166 4.502 4.340 -0.007 0.000 0.283 142 R C 0.417 176.725 176.300 0.013 0.000 1.072 142 R CA 0.112 56.216 56.100 0.005 0.000 1.048 142 R CB 0.243 30.535 30.300 -0.014 0.000 0.983 142 R HN 0.455 nan 8.270 nan 0.000 0.450 143 N N 0.731 119.465 118.700 0.056 0.000 2.377 143 N HA 0.004 4.740 4.740 -0.007 0.000 0.259 143 N C -0.588 175.039 175.510 0.194 0.000 1.332 143 N CA 0.010 53.129 53.050 0.114 0.000 0.877 143 N CB 0.934 39.512 38.487 0.153 0.000 1.299 143 N HN 0.573 nan 8.380 nan 0.000 0.501 144 S N -0.002 115.773 115.700 0.125 0.000 2.589 144 S HA 0.099 4.565 4.470 -0.007 0.000 0.265 144 S C 1.535 176.198 174.600 0.105 0.000 1.342 144 S CA -0.505 57.784 58.200 0.148 0.000 1.005 144 S CB 1.238 64.475 63.200 0.063 0.000 0.909 144 S HN 0.105 nan 8.310 nan 0.000 0.555 145 L N 0.793 122.020 121.223 0.006 0.000 2.042 145 L HA -0.090 4.246 4.340 -0.007 0.000 0.210 145 L C 1.812 178.616 176.870 -0.111 0.000 1.076 145 L CA 2.025 56.739 54.840 -0.210 0.000 0.749 145 L CB -1.204 40.691 42.059 -0.273 0.000 0.893 145 L HN 0.762 nan 8.230 nan 0.000 0.432 146 D N -0.294 120.064 120.400 -0.070 0.000 2.117 146 D HA -0.133 4.503 4.640 -0.007 0.000 0.197 146 D C 2.184 178.460 176.300 -0.039 0.000 0.987 146 D CA 1.479 55.449 54.000 -0.050 0.000 0.829 146 D CB -0.114 40.670 40.800 -0.026 0.000 0.961 146 D HN 0.500 nan 8.370 nan 0.000 0.460 147 A N 0.623 123.424 122.820 -0.030 0.000 1.933 147 A HA -0.101 4.215 4.320 -0.007 0.000 0.218 147 A C 2.372 179.912 177.584 -0.073 0.000 1.175 147 A CA 0.813 52.820 52.037 -0.049 0.000 0.628 147 A CB -0.691 18.286 19.000 -0.038 0.000 0.814 147 A HN 0.205 nan 8.150 nan 0.000 0.444 148 L N -1.072 120.129 121.223 -0.037 0.000 2.217 148 L HA -0.189 4.147 4.340 -0.007 0.000 0.211 148 L C 2.561 179.465 176.870 0.058 0.000 1.107 148 L CA 0.712 55.560 54.840 0.014 0.000 0.783 148 L CB -0.525 41.577 42.059 0.072 0.000 0.919 148 L HN 0.476 nan 8.230 nan 0.000 0.442 149 C N -0.364 118.938 119.300 0.003 0.000 2.446 149 C HA -0.116 4.340 4.460 -0.007 0.000 0.277 149 C C 3.112 178.102 174.990 0.000 0.000 1.275 149 C CA 0.828 59.853 59.018 0.012 0.000 1.727 149 C CB -0.879 26.848 27.740 -0.022 0.000 2.010 149 C HN 0.618 nan 8.230 nan 0.000 0.486 150 A N 0.233 123.030 122.820 -0.039 0.000 1.898 150 A HA -0.178 4.138 4.320 -0.007 0.000 0.216 150 A C 2.229 179.749 177.584 -0.107 0.000 1.181 150 A CA 1.599 53.599 52.037 -0.061 0.000 0.620 150 A CB -0.599 18.359 19.000 -0.070 0.000 0.819 150 A HN 0.629 nan 8.150 nan 0.000 0.442 151 R N -2.027 118.368 120.500 -0.175 0.000 2.096 151 R HA -0.146 4.190 4.340 -0.007 0.000 0.235 151 R C 0.775 176.815 176.300 -0.433 0.000 1.127 151 R CA 1.710 57.593 56.100 -0.362 0.000 0.968 151 R CB -0.248 29.717 30.300 -0.557 0.000 0.861 151 R HN 0.577 nan 8.270 nan 0.000 0.440 152 Y N 0.433 120.689 120.300 -0.072 0.000 2.555 152 Y HA 0.227 4.773 4.550 -0.007 0.000 0.259 152 Y C -0.363 175.520 175.900 -0.028 0.000 1.179 152 Y CA -0.214 57.866 58.100 -0.034 0.000 1.230 152 Y CB 0.438 38.887 38.460 -0.018 0.000 1.146 152 Y HN 0.118 nan 8.280 nan 0.000 0.526 153 E N 0.528 120.759 120.200 0.052 0.000 2.297 153 E HA -0.202 4.144 4.350 -0.007 0.000 0.228 153 E C -0.792 175.834 176.600 0.043 0.000 1.213 153 E CA 0.070 56.489 56.400 0.031 0.000 0.712 153 E CB -1.119 28.595 29.700 0.023 0.000 1.202 153 E HN 0.197 nan 8.360 nan 0.000 0.376 154 I N 1.014 121.612 120.570 0.046 0.000 2.392 154 I HA 0.160 4.326 4.170 -0.007 0.000 0.295 154 I C 0.643 176.764 176.117 0.006 0.000 0.985 154 I CA -0.678 60.639 61.300 0.028 0.000 1.221 154 I CB 1.218 39.235 38.000 0.028 0.000 1.366 154 I HN 0.008 nan 8.210 nan 0.000 0.467 155 D N 5.553 125.954 120.400 0.001 0.000 2.358 155 D HA 0.040 4.676 4.640 -0.007 0.000 0.258 155 D C 0.527 176.819 176.300 -0.014 0.000 1.223 155 D CA 0.196 54.193 54.000 -0.006 0.000 0.886 155 D CB 0.433 41.231 40.800 -0.004 0.000 1.120 155 D HN 0.542 nan 8.370 nan 0.000 0.482 156 N N 1.711 120.401 118.700 -0.017 0.000 2.365 156 N HA -0.055 4.681 4.740 -0.007 0.000 0.257 156 N C 0.577 176.079 175.510 -0.014 0.000 1.287 156 N CA -0.188 52.848 53.050 -0.023 0.000 0.882 156 N CB -0.008 38.458 38.487 -0.035 0.000 1.250 156 N HN 0.248 nan 8.380 nan 0.000 0.507 157 S N -0.667 115.027 115.700 -0.010 0.000 2.447 157 S HA -0.063 4.403 4.470 -0.007 0.000 0.233 157 S C 1.757 176.355 174.600 -0.004 0.000 1.006 157 S CA 1.200 59.396 58.200 -0.007 0.000 0.957 157 S CB -0.461 62.735 63.200 -0.006 0.000 0.773 157 S HN 0.476 nan 8.310 nan 0.000 0.507 158 K N 1.124 121.522 120.400 -0.004 0.000 2.437 158 K HA 0.335 4.651 4.320 -0.007 0.000 0.198 158 K C 1.411 178.014 176.600 0.005 0.000 1.024 158 K CA -0.085 56.201 56.287 -0.002 0.000 1.148 158 K CB -0.544 31.954 32.500 -0.003 0.000 0.860 158 K HN 0.480 nan 8.250 nan 0.000 0.515 159 R N 0.774 121.279 120.500 0.009 0.000 3.179 159 R HA 0.097 4.433 4.340 -0.007 0.000 0.317 159 R C 0.370 176.713 176.300 0.072 0.000 1.331 159 R CA 0.174 56.294 56.100 0.034 0.000 1.184 159 R CB -0.453 29.848 30.300 0.000 0.000 1.408 159 R HN 0.336 nan 8.270 nan 0.000 0.598 160 T N 0.477 115.052 114.554 0.036 0.000 2.746 160 T HA -0.031 4.315 4.350 -0.007 0.000 0.267 160 T C 0.792 175.501 174.700 0.015 0.000 1.039 160 T CA 0.968 63.078 62.100 0.017 0.000 1.142 160 T CB 0.116 68.975 68.868 -0.014 0.000 0.866 160 T HN 0.220 nan 8.240 nan 0.000 0.444 161 L N 0.773 122.007 121.223 0.020 0.000 2.329 161 L HA 0.395 4.732 4.340 -0.007 0.000 0.279 161 L C -0.086 176.869 176.870 0.142 0.000 1.014 161 L CA -0.870 53.966 54.840 -0.008 0.000 0.814 161 L CB 1.584 43.608 42.059 -0.059 0.000 1.257 161 L HN 0.313 nan 8.230 nan 0.000 0.424 162 H N 0.969 120.035 119.070 -0.006 0.000 2.615 162 H HA 0.454 5.007 4.556 -0.005 0.000 0.363 162 H C 0.133 175.493 175.328 0.054 0.000 1.148 162 H CA -0.553 55.505 56.048 0.018 0.000 1.401 162 H CB 1.391 31.165 29.762 0.021 0.000 1.461 162 H HN 0.717 nan 8.280 nan 0.000 0.588 163 G N -0.464 108.425 108.800 0.148 0.000 2.682 163 G HA2 0.419 4.375 3.960 -0.007 0.000 0.300 163 G HA3 0.419 4.375 3.960 -0.007 0.000 0.300 163 G C 0.365 175.282 174.900 0.028 0.000 1.391 163 G CA -0.101 45.057 45.100 0.098 0.000 0.990 163 G HN 0.699 nan 8.290 nan 0.000 0.501 164 A N 1.414 124.236 122.820 0.002 0.000 1.858 164 A HA -0.003 4.313 4.320 -0.007 0.000 0.216 164 A C 2.274 179.794 177.584 -0.106 0.000 1.190 164 A CA 2.029 54.047 52.037 -0.032 0.000 0.617 164 A CB -0.513 18.466 19.000 -0.034 0.000 0.827 164 A HN 1.039 nan 8.150 nan 0.000 0.443 165 L N -0.837 120.222 121.223 -0.274 0.000 2.072 165 L HA -0.046 4.290 4.340 -0.007 0.000 0.205 165 L C 2.230 178.982 176.870 -0.197 0.000 1.079 165 L CA 1.925 56.540 54.840 -0.375 0.000 0.752 165 L CB -0.670 40.847 42.059 -0.903 0.000 0.906 165 L HN 0.361 nan 8.230 nan 0.000 0.436 166 L N -0.258 120.877 121.223 -0.146 0.000 2.012 166 L HA -0.227 4.109 4.340 -0.007 0.000 0.210 166 L C 1.972 178.798 176.870 -0.074 0.000 1.073 166 L CA 2.100 56.891 54.840 -0.081 0.000 0.748 166 L CB -1.005 41.031 42.059 -0.039 0.000 0.891 166 L HN 0.300 nan 8.230 nan 0.000 0.431 167 D N -0.203 120.153 120.400 -0.073 0.000 2.144 167 D HA -0.102 4.534 4.640 -0.007 0.000 0.200 167 D C 2.208 178.470 176.300 -0.063 0.000 0.978 167 D CA 1.438 55.386 54.000 -0.086 0.000 0.833 167 D CB -0.255 40.496 40.800 -0.083 0.000 0.961 167 D HN 0.519 nan 8.370 nan 0.000 0.470 168 A N 0.684 123.478 122.820 -0.044 0.000 1.898 168 A HA -0.182 4.134 4.320 -0.007 0.000 0.216 168 A C 2.097 179.670 177.584 -0.017 0.000 1.181 168 A CA 1.112 53.140 52.037 -0.015 0.000 0.620 168 A CB -0.347 18.657 19.000 0.008 0.000 0.819 168 A HN 0.078 nan 8.150 nan 0.000 0.442 169 Q N -0.277 119.502 119.800 -0.035 0.000 2.050 169 Q HA -0.111 4.225 4.340 -0.007 0.000 0.202 169 Q C 2.181 178.167 176.000 -0.024 0.000 0.980 169 Q CA 1.448 57.237 55.803 -0.024 0.000 0.840 169 Q CB -0.374 28.342 28.738 -0.036 0.000 0.898 169 Q HN 0.773 nan 8.270 nan 0.000 0.424 170 I N 0.526 121.071 120.570 -0.042 0.000 2.179 170 I HA -0.279 3.887 4.170 -0.007 0.000 0.242 170 I C 2.341 178.429 176.117 -0.049 0.000 1.088 170 I CA 0.643 61.914 61.300 -0.047 0.000 1.357 170 I CB -0.305 37.653 38.000 -0.070 0.000 1.051 170 I HN 0.157 nan 8.210 nan 0.000 0.409 171 L N 1.279 122.466 121.223 -0.060 0.000 2.083 171 L HA -0.142 4.194 4.340 -0.007 0.000 0.209 171 L C 2.533 179.410 176.870 0.010 0.000 1.083 171 L CA 2.021 56.827 54.840 -0.056 0.000 0.752 171 L CB -0.787 41.233 42.059 -0.065 0.000 0.899 171 L HN 0.182 nan 8.230 nan 0.000 0.433 172 A N -0.613 122.217 122.820 0.017 0.000 1.877 172 A HA -0.237 4.079 4.320 -0.007 0.000 0.216 172 A C 2.162 179.773 177.584 0.046 0.000 1.186 172 A CA 1.897 53.965 52.037 0.050 0.000 0.620 172 A CB -0.656 18.367 19.000 0.039 0.000 0.822 172 A HN 0.615 nan 8.150 nan 0.000 0.443 173 E N -0.449 119.757 120.200 0.010 0.000 2.077 173 E HA -0.129 4.218 4.350 -0.007 0.000 0.193 173 E C 2.029 178.602 176.600 -0.046 0.000 0.989 173 E CA 1.305 57.699 56.400 -0.010 0.000 0.800 173 E CB -0.324 29.371 29.700 -0.009 0.000 0.746 173 E HN 0.392 nan 8.360 nan 0.000 0.452 174 V N 0.671 120.558 119.914 -0.044 0.000 2.295 174 V HA -0.273 3.843 4.120 -0.007 0.000 0.246 174 V C 2.075 178.071 176.094 -0.164 0.000 1.049 174 V CA 1.866 64.103 62.300 -0.106 0.000 1.024 174 V CB -0.546 31.249 31.823 -0.047 0.000 0.648 174 V HN 0.289 nan 8.190 nan 0.000 0.447 175 Y N 0.102 120.316 120.300 -0.143 0.000 2.224 175 Y HA -0.170 4.376 4.550 -0.006 0.000 0.289 175 Y C 2.216 178.040 175.900 -0.128 0.000 1.146 175 Y CA 1.408 59.442 58.100 -0.110 0.000 1.182 175 Y CB -0.197 38.238 38.460 -0.040 0.000 0.983 175 Y HN 0.131 nan 8.280 nan 0.000 0.524 176 L N -1.044 120.133 121.223 -0.076 0.000 2.046 176 L HA -0.225 4.111 4.340 -0.007 0.000 0.208 176 L C 2.675 179.415 176.870 -0.217 0.000 1.077 176 L CA 1.170 55.938 54.840 -0.121 0.000 0.747 176 L CB -0.855 41.181 42.059 -0.038 0.000 0.896 176 L HN 0.281 nan 8.230 nan 0.000 0.432 177 A N -0.667 121.982 122.820 -0.285 0.000 1.898 177 A HA -0.225 4.092 4.320 -0.007 0.000 0.216 177 A C 2.308 179.566 177.584 -0.543 0.000 1.181 177 A CA 1.433 53.250 52.037 -0.367 0.000 0.620 177 A CB -0.437 18.305 19.000 -0.431 0.000 0.819 177 A HN 0.335 nan 8.150 nan 0.000 0.442 178 M N 0.130 119.283 119.600 -0.744 0.000 2.159 178 M HA -0.130 4.346 4.480 -0.007 0.000 0.263 178 M C 1.785 177.903 176.300 -0.303 0.000 1.063 178 M CA 1.925 56.925 55.300 -0.499 0.000 1.110 178 M CB -0.172 32.217 32.600 -0.351 0.000 1.374 178 M HN 0.621 nan 8.290 nan 0.000 0.411 179 T N -2.898 111.411 114.554 -0.409 0.000 3.105 179 T HA 0.351 4.697 4.350 -0.007 0.000 0.253 179 T C 0.587 175.179 174.700 -0.180 0.000 1.047 179 T CA -0.098 61.812 62.100 -0.316 0.000 0.944 179 T CB -0.163 68.432 68.868 -0.455 0.000 1.016 179 T HN 0.313 nan 8.240 nan 0.000 0.544 180 G N 0.000 108.711 108.800 -0.149 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 45.053 45.100 -0.079 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925