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 2pla_1_A DATA FIRST_RESID 4 DATA SEQUENCE APLKVCIVGS GNWGSAVAKI IGNNVKKLQK FASTVKMWVF EETVNGRKLT DATA SEQUENCE DIINNDHENV KYLPGHKLPE NVVAMSNLSE AVQDADLLVF VIPHQFIHRI DATA SEQUENCE CDEITGRVPK KALGITLIKG IDEGPEGLKL ISDIIREKMG IDISVLMGAN DATA SEQUENCE IANEVAAEKF CETTIGSKVM ENGLLFKELL QTPNFRITVV DDADTVELCG DATA SEQUENCE ALKNIVAVGA GFCDGLRCGD NTKAAVIRLG LMEMIAFARI FCKGQVSTAT DATA SEQUENCE FLESCGVADL ITTCYGGRNR RVAEAFARTG KTIEELEKEM LNGQKLQGPQ DATA SEQUENCE TSAEVYRILK QKGLLDKFPL FTAVYQICYE SRPVQEMLSC LQS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.550 177.584 -0.056 0.000 1.274 4 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 4 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 5 P HA 0.425 nan 4.420 nan 0.000 0.268 5 P C -0.621 176.660 177.300 -0.032 0.000 1.205 5 P CA -0.093 62.970 63.100 -0.062 0.000 0.771 5 P CB 0.377 32.059 31.700 -0.030 0.000 0.858 6 L N 2.966 124.170 121.223 -0.032 0.000 2.313 6 L HA 0.212 4.552 4.340 -0.000 0.000 0.282 6 L C 0.876 177.802 176.870 0.094 0.000 1.092 6 L CA -0.401 54.458 54.840 0.030 0.000 0.831 6 L CB 0.182 42.271 42.059 0.048 0.000 1.159 6 L HN 0.248 nan 8.230 nan 0.000 0.442 7 K N 3.360 123.791 120.400 0.051 0.000 2.349 7 K HA 0.325 4.645 4.320 -0.000 0.000 0.288 7 K C -0.659 175.966 176.600 0.041 0.000 1.058 7 K CA -0.394 55.920 56.287 0.044 0.000 0.953 7 K CB 1.438 33.952 32.500 0.023 0.000 0.997 7 K HN 0.298 nan 8.250 nan 0.000 0.477 8 V N 3.380 123.313 119.914 0.033 0.000 2.427 8 V HA 0.213 4.333 4.120 -0.000 0.000 0.286 8 V C -0.245 175.841 176.094 -0.015 0.000 1.034 8 V CA -0.853 61.450 62.300 0.005 0.000 0.893 8 V CB 1.487 33.293 31.823 -0.028 0.000 0.982 8 V HN 0.893 nan 8.190 nan 0.000 0.452 9 C N 6.814 126.094 119.300 -0.033 0.000 2.396 9 C HA 0.666 5.126 4.460 -0.000 0.000 0.321 9 C C -0.360 174.572 174.990 -0.096 0.000 1.233 9 C CA -0.603 58.384 59.018 -0.051 0.000 1.440 9 C CB 0.077 27.785 27.740 -0.052 0.000 2.110 9 C HN 0.829 nan 8.230 nan 0.000 0.473 10 I N 6.359 126.886 120.570 -0.072 0.000 2.307 10 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 10 I C -0.159 175.936 176.117 -0.037 0.000 1.021 10 I CA -0.296 60.949 61.300 -0.092 0.000 1.224 10 I CB 1.462 39.413 38.000 -0.083 0.000 1.376 10 I HN 0.329 nan 8.210 nan 0.000 0.470 11 V N 6.649 126.501 119.914 -0.103 0.000 2.322 11 V HA 0.720 4.839 4.120 -0.000 0.000 0.258 11 V C 0.620 176.807 176.094 0.156 0.000 1.074 11 V CA -0.034 62.290 62.300 0.040 0.000 0.909 11 V CB -0.091 31.643 31.823 -0.147 0.000 1.090 11 V HN 1.067 nan 8.190 nan 0.000 0.486 12 G N 3.754 112.698 108.800 0.239 0.000 2.375 12 G HA2 0.275 4.235 3.960 -0.000 0.000 0.663 12 G HA3 0.275 4.235 3.960 -0.000 0.000 0.663 12 G C -0.298 174.602 174.900 -0.001 0.000 1.391 12 G CA -0.167 45.014 45.100 0.135 0.000 0.949 12 G HN 1.268 nan 8.290 nan 0.000 0.646 13 S N -0.919 114.734 115.700 -0.077 0.000 3.029 13 S HA 0.574 5.043 4.470 -0.000 0.000 0.244 13 S C 0.966 175.494 174.600 -0.121 0.000 0.814 13 S CA 0.847 58.986 58.200 -0.100 0.000 1.148 13 S CB 0.105 63.231 63.200 -0.124 0.000 1.253 13 S HN 2.055 nan 8.310 nan 0.000 0.555 14 G N 2.148 110.863 108.800 -0.141 0.000 2.546 14 G HA2 0.251 4.211 3.960 -0.000 0.000 0.239 14 G HA3 0.251 4.211 3.960 -0.000 0.000 0.239 14 G C 0.748 175.677 174.900 0.049 0.000 1.476 14 G CA -0.101 44.880 45.100 -0.197 0.000 1.064 14 G HN 0.336 nan 8.290 nan 0.000 0.561 15 N N -1.145 117.640 118.700 0.141 0.000 2.007 15 N HA -0.153 4.587 4.740 -0.000 0.000 0.197 15 N C 1.921 177.576 175.510 0.242 0.000 1.050 15 N CA 1.714 54.887 53.050 0.204 0.000 0.856 15 N CB -0.127 38.477 38.487 0.195 0.000 1.050 15 N HN 0.711 nan 8.380 nan 0.000 0.423 16 W N 1.473 122.773 121.300 -0.000 0.000 2.381 16 W HA -0.093 4.567 4.660 0.000 0.000 0.301 16 W C 2.148 178.647 176.519 -0.033 0.000 1.205 16 W CA 0.978 58.311 57.345 -0.021 0.000 1.285 16 W CB -0.353 29.103 29.460 -0.007 0.000 1.133 16 W HN 0.172 nan 8.180 nan 0.000 0.521 17 G N 0.495 109.302 108.800 0.012 0.000 2.476 17 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 17 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 17 G C 1.508 176.316 174.900 -0.154 0.000 1.164 17 G CA 1.531 46.548 45.100 -0.140 0.000 0.768 17 G HN 0.313 nan 8.290 nan 0.000 0.560 18 S N 1.046 116.711 115.700 -0.059 0.000 2.368 18 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 18 S C 2.778 177.324 174.600 -0.091 0.000 1.029 18 S CA 1.166 59.339 58.200 -0.045 0.000 0.988 18 S CB -0.385 62.835 63.200 0.034 0.000 0.838 18 S HN 0.617 nan 8.310 nan 0.000 0.462 19 A N 1.370 124.143 122.820 -0.078 0.000 1.933 19 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 19 A C 2.413 179.808 177.584 -0.314 0.000 1.175 19 A CA 1.662 53.628 52.037 -0.119 0.000 0.628 19 A CB -0.927 18.122 19.000 0.082 0.000 0.814 19 A HN 0.554 nan 8.150 nan 0.000 0.444 20 V N -2.477 117.109 119.914 -0.546 0.000 2.871 20 V HA 0.113 4.233 4.120 -0.000 0.000 0.256 20 V C 2.322 178.197 176.094 -0.364 0.000 1.082 20 V CA 1.714 63.635 62.300 -0.631 0.000 1.105 20 V CB -0.869 30.411 31.823 -0.905 0.000 0.713 20 V HN 0.501 nan 8.190 nan 0.000 0.473 21 A N 0.742 123.404 122.820 -0.263 0.000 1.930 21 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 21 A C 2.341 179.841 177.584 -0.141 0.000 1.175 21 A CA 2.040 53.976 52.037 -0.168 0.000 0.627 21 A CB -0.580 18.351 19.000 -0.114 0.000 0.815 21 A HN 0.694 nan 8.150 nan 0.000 0.443 22 K N -0.096 120.218 120.400 -0.143 0.000 2.026 22 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 22 K C 1.808 178.326 176.600 -0.137 0.000 1.048 22 K CA 1.615 57.834 56.287 -0.114 0.000 0.929 22 K CB -0.351 32.090 32.500 -0.098 0.000 0.713 22 K HN 0.445 nan 8.250 nan 0.000 0.439 23 I N 1.084 121.532 120.570 -0.202 0.000 2.127 23 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 23 I C 2.333 178.351 176.117 -0.164 0.000 1.075 23 I CA 1.449 62.621 61.300 -0.213 0.000 1.334 23 I CB -0.217 37.571 38.000 -0.353 0.000 1.040 23 I HN 0.241 nan 8.210 nan 0.000 0.405 24 I N 0.392 120.854 120.570 -0.180 0.000 2.315 24 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 24 I C 2.641 178.687 176.117 -0.119 0.000 1.117 24 I CA 1.403 62.607 61.300 -0.160 0.000 1.404 24 I CB -0.846 37.053 38.000 -0.168 0.000 1.071 24 I HN 0.280 nan 8.210 nan 0.000 0.419 25 G N 1.072 109.812 108.800 -0.100 0.000 2.446 25 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 25 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 25 G C 1.447 176.314 174.900 -0.055 0.000 1.168 25 G CA 0.760 45.818 45.100 -0.070 0.000 0.771 25 G HN 0.303 nan 8.290 nan 0.000 0.551 26 N N 1.051 119.716 118.700 -0.058 0.000 2.216 26 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 26 N C 1.997 177.493 175.510 -0.024 0.000 1.017 26 N CA 0.733 53.761 53.050 -0.037 0.000 0.861 26 N CB -0.345 38.120 38.487 -0.035 0.000 0.986 26 N HN 0.174 nan 8.380 nan 0.000 0.428 27 N N 0.825 119.501 118.700 -0.040 0.000 2.142 27 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 27 N C 1.949 177.463 175.510 0.007 0.000 1.023 27 N CA 1.049 54.085 53.050 -0.024 0.000 0.852 27 N CB -0.499 37.947 38.487 -0.067 0.000 0.998 27 N HN 0.236 nan 8.380 nan 0.000 0.424 28 V N -1.047 118.858 119.914 -0.016 0.000 2.667 28 V HA 0.004 4.124 4.120 -0.000 0.000 0.252 28 V C 1.974 178.112 176.094 0.074 0.000 1.065 28 V CA 1.297 63.632 62.300 0.058 0.000 1.083 28 V CB -0.540 31.300 31.823 0.028 0.000 0.692 28 V HN 0.093 nan 8.190 nan 0.000 0.468 29 K N 1.274 121.693 120.400 0.031 0.000 2.283 29 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 29 K C 1.817 178.437 176.600 0.033 0.000 1.048 29 K CA 1.499 57.800 56.287 0.023 0.000 0.948 29 K CB 0.037 32.538 32.500 0.002 0.000 0.742 29 K HN 0.710 nan 8.250 nan 0.000 0.458 30 K N -0.467 119.960 120.400 0.046 0.000 2.478 30 K HA 0.295 4.615 4.320 -0.000 0.000 0.205 30 K C -0.184 176.455 176.600 0.065 0.000 1.033 30 K CA -0.277 56.038 56.287 0.046 0.000 1.091 30 K CB -0.397 32.126 32.500 0.037 0.000 0.844 30 K HN -0.002 nan 8.250 nan 0.000 0.507 31 L N 1.217 122.498 121.223 0.096 0.000 2.436 31 L HA 0.453 4.793 4.340 -0.000 0.000 0.268 31 L C 1.282 178.180 176.870 0.047 0.000 0.974 31 L CA -0.789 54.111 54.840 0.099 0.000 0.826 31 L CB 2.253 44.446 42.059 0.222 0.000 1.291 31 L HN 0.002 nan 8.230 nan 0.000 0.406 32 Q N 2.291 122.080 119.800 -0.019 0.000 2.124 32 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 32 Q C 1.375 177.295 176.000 -0.133 0.000 0.977 32 Q CA 1.717 57.487 55.803 -0.055 0.000 0.850 32 Q CB 0.234 28.936 28.738 -0.059 0.000 0.901 32 Q HN 0.600 nan 8.270 nan 0.000 0.429 33 K N -0.627 119.609 120.400 -0.273 0.000 2.160 33 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 33 K C 0.118 176.326 176.600 -0.653 0.000 1.047 33 K CA 0.770 56.717 56.287 -0.567 0.000 0.930 33 K CB -0.057 31.863 32.500 -0.966 0.000 0.720 33 K HN 0.077 nan 8.250 nan 0.000 0.450 34 F N 0.308 120.238 119.950 -0.034 0.000 2.482 34 F HA 0.375 4.902 4.527 -0.000 0.000 0.331 34 F C 0.197 175.980 175.800 -0.028 0.000 1.115 34 F CA -1.421 56.557 58.000 -0.037 0.000 0.955 34 F CB 1.191 40.169 39.000 -0.037 0.000 1.136 34 F HN -0.165 nan 8.300 nan 0.000 0.452 35 A N 1.926 124.832 122.820 0.142 0.000 2.546 35 A HA 0.170 4.490 4.320 -0.000 0.000 0.243 35 A C 1.105 178.733 177.584 0.074 0.000 1.063 35 A CA 0.006 52.087 52.037 0.074 0.000 0.757 35 A CB 0.063 19.094 19.000 0.051 0.000 0.991 35 A HN 0.903 nan 8.150 nan 0.000 0.503 36 S N 1.085 116.813 115.700 0.046 0.000 2.423 36 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 36 S C 1.010 175.620 174.600 0.017 0.000 1.014 36 S CA 1.358 59.578 58.200 0.032 0.000 0.965 36 S CB -0.113 63.099 63.200 0.020 0.000 0.785 36 S HN 0.821 nan 8.310 nan 0.000 0.495 37 T N 2.655 117.219 114.554 0.017 0.000 2.780 37 T HA 0.413 4.763 4.350 -0.000 0.000 0.294 37 T C -0.454 174.251 174.700 0.009 0.000 0.949 37 T CA -0.112 61.994 62.100 0.010 0.000 1.074 37 T CB 1.196 70.071 68.868 0.012 0.000 0.910 37 T HN -0.122 nan 8.240 nan 0.000 0.501 38 V N 4.591 124.505 119.914 -0.000 0.000 2.378 38 V HA 0.306 4.426 4.120 -0.000 0.000 0.288 38 V C 0.213 176.305 176.094 -0.004 0.000 1.016 38 V CA -0.982 61.313 62.300 -0.009 0.000 0.840 38 V CB 1.471 33.276 31.823 -0.030 0.000 0.994 38 V HN 0.688 nan 8.190 nan 0.000 0.431 39 K N 5.214 125.615 120.400 0.002 0.000 2.234 39 K HA 0.611 4.931 4.320 -0.000 0.000 0.282 39 K C -0.286 176.324 176.600 0.016 0.000 1.039 39 K CA -0.390 55.906 56.287 0.015 0.000 0.928 39 K CB 1.631 34.145 32.500 0.024 0.000 1.039 39 K HN 0.805 nan 8.250 nan 0.000 0.470 40 M N 2.745 122.363 119.600 0.029 0.000 2.197 40 M HA 0.388 4.868 4.480 -0.000 0.000 0.301 40 M C -1.582 174.769 176.300 0.086 0.000 0.987 40 M CA -0.810 54.510 55.300 0.034 0.000 0.921 40 M CB 1.135 33.730 32.600 -0.009 0.000 1.569 40 M HN 0.880 nan 8.290 nan 0.000 0.431 41 W N 6.728 128.003 121.300 -0.043 0.000 2.419 41 W HA 0.506 5.165 4.660 -0.000 0.000 0.312 41 W C -1.705 174.810 176.519 -0.007 0.000 1.323 41 W CA -0.237 57.095 57.345 -0.022 0.000 1.293 41 W CB 0.609 30.058 29.460 -0.018 0.000 1.324 41 W HN 0.367 nan 8.180 nan 0.000 0.512 42 V N 9.641 129.095 119.914 -0.766 0.000 2.357 42 V HA 0.152 4.272 4.120 -0.000 0.000 0.284 42 V C -0.154 175.263 176.094 -1.128 0.000 1.018 42 V CA -1.146 60.697 62.300 -0.761 0.000 0.841 42 V CB 0.581 32.191 31.823 -0.356 0.000 0.991 42 V HN 0.364 nan 8.190 nan 0.000 0.437 43 F N 4.271 123.376 119.950 -1.407 0.000 2.538 43 F HA 0.212 4.739 4.527 -0.000 0.000 0.382 43 F C 0.832 176.366 175.800 -0.442 0.000 1.069 43 F CA -0.021 57.416 58.000 -0.938 0.000 1.138 43 F CB 0.377 38.966 39.000 -0.685 0.000 1.068 43 F HN 0.621 nan 8.300 nan 0.000 0.556 44 E N 5.425 125.161 120.200 -0.773 0.000 2.415 44 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 44 E C -1.030 175.221 176.600 -0.583 0.000 0.995 44 E CA 0.382 56.463 56.400 -0.531 0.000 0.915 44 E CB 0.471 29.955 29.700 -0.360 0.000 0.951 44 E HN 0.743 nan 8.360 nan 0.000 0.449 45 E N 1.592 121.618 120.200 -0.290 0.000 2.367 45 E HA 0.322 4.672 4.350 -0.000 0.000 0.273 45 E C -1.156 175.381 176.600 -0.105 0.000 0.903 45 E CA -0.948 55.354 56.400 -0.164 0.000 0.764 45 E CB 1.752 31.441 29.700 -0.017 0.000 1.252 45 E HN 0.565 nan 8.360 nan 0.000 0.446 46 T N -0.941 113.567 114.554 -0.076 0.000 2.733 46 T HA 0.525 4.875 4.350 -0.000 0.000 0.294 46 T C -0.405 174.270 174.700 -0.041 0.000 0.956 46 T CA -0.531 61.535 62.100 -0.058 0.000 0.987 46 T CB 0.310 69.147 68.868 -0.052 0.000 0.920 46 T HN 0.116 nan 8.240 nan 0.000 0.470 47 V N 4.476 124.363 119.914 -0.044 0.000 2.680 47 V HA 0.435 4.555 4.120 -0.000 0.000 0.309 47 V C 0.191 176.259 176.094 -0.042 0.000 1.052 47 V CA -1.236 61.037 62.300 -0.045 0.000 0.908 47 V CB 1.511 33.301 31.823 -0.055 0.000 1.001 47 V HN 1.024 nan 8.190 nan 0.000 0.431 48 N N 3.290 121.967 118.700 -0.039 0.000 2.708 48 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 48 N C 1.197 176.688 175.510 -0.032 0.000 1.017 48 N CA 1.479 54.508 53.050 -0.034 0.000 0.742 48 N CB -1.030 37.436 38.487 -0.036 0.000 0.943 48 N HN 1.602 nan 8.380 nan 0.000 0.539 49 G N -1.383 107.399 108.800 -0.031 0.000 2.184 49 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 49 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 49 G C 0.145 175.024 174.900 -0.034 0.000 0.975 49 G CA 0.771 45.853 45.100 -0.029 0.000 0.642 49 G HN 0.579 nan 8.290 nan 0.000 0.536 50 R N -0.082 120.395 120.500 -0.039 0.000 2.803 50 R HA 0.506 4.846 4.340 -0.000 0.000 0.276 50 R C -0.263 176.005 176.300 -0.053 0.000 0.978 50 R CA -0.838 55.236 56.100 -0.044 0.000 0.939 50 R CB 1.326 31.599 30.300 -0.045 0.000 1.179 50 R HN 0.061 nan 8.270 nan 0.000 0.472 51 K N 1.887 122.252 120.400 -0.058 0.000 2.451 51 K HA -0.021 4.299 4.320 -0.000 0.000 0.280 51 K C 1.242 177.798 176.600 -0.072 0.000 1.020 51 K CA -0.184 56.060 56.287 -0.072 0.000 1.008 51 K CB 0.492 32.949 32.500 -0.073 0.000 0.917 51 K HN 0.449 nan 8.250 nan 0.000 0.478 52 L N 4.160 125.336 121.223 -0.078 0.000 2.079 52 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 52 L C 2.508 179.336 176.870 -0.070 0.000 1.081 52 L CA 2.639 57.441 54.840 -0.063 0.000 0.752 52 L CB -1.029 41.003 42.059 -0.045 0.000 0.896 52 L HN 1.015 nan 8.230 nan 0.000 0.433 53 T N -3.840 110.660 114.554 -0.091 0.000 2.720 53 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 53 T C 1.639 176.297 174.700 -0.070 0.000 1.037 53 T CA 1.387 63.436 62.100 -0.084 0.000 1.144 53 T CB -0.726 68.087 68.868 -0.091 0.000 0.864 53 T HN 0.310 nan 8.240 nan 0.000 0.444 54 D N 1.371 121.729 120.400 -0.069 0.000 2.144 54 D HA 0.028 4.667 4.640 -0.000 0.000 0.199 54 D C 2.110 178.360 176.300 -0.083 0.000 0.984 54 D CA 0.738 54.697 54.000 -0.069 0.000 0.834 54 D CB -0.403 40.360 40.800 -0.061 0.000 0.955 54 D HN 0.446 nan 8.370 nan 0.000 0.465 55 I N 0.557 121.082 120.570 -0.075 0.000 2.179 55 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 55 I C 2.379 178.439 176.117 -0.094 0.000 1.088 55 I CA 0.794 62.048 61.300 -0.077 0.000 1.357 55 I CB -0.166 37.801 38.000 -0.056 0.000 1.051 55 I HN -0.040 nan 8.210 nan 0.000 0.409 56 I N 0.829 121.355 120.570 -0.073 0.000 2.142 56 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 56 I C 2.217 178.264 176.117 -0.117 0.000 1.078 56 I CA 1.430 62.695 61.300 -0.059 0.000 1.343 56 I CB -0.523 37.462 38.000 -0.025 0.000 1.046 56 I HN 0.305 nan 8.210 nan 0.000 0.405 57 N N 0.911 119.542 118.700 -0.115 0.000 2.244 57 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 57 N C 1.473 176.789 175.510 -0.323 0.000 1.016 57 N CA 1.155 54.128 53.050 -0.128 0.000 0.866 57 N CB -0.455 37.998 38.487 -0.057 0.000 0.980 57 N HN 0.403 nan 8.380 nan 0.000 0.430 58 N N 0.648 119.171 118.700 -0.294 0.000 2.336 58 N HA -0.025 4.715 4.740 -0.000 0.000 0.177 58 N C 0.404 175.672 175.510 -0.404 0.000 1.018 58 N CA 0.795 53.669 53.050 -0.293 0.000 0.878 58 N CB 0.079 38.477 38.487 -0.148 0.000 0.997 58 N HN 0.204 nan 8.380 nan 0.000 0.433 59 D N -0.555 119.627 120.400 -0.364 0.000 2.441 59 D HA 0.056 4.695 4.640 -0.000 0.000 0.210 59 D C -0.382 175.831 176.300 -0.144 0.000 1.102 59 D CA 0.039 53.908 54.000 -0.219 0.000 0.840 59 D CB 0.086 40.827 40.800 -0.099 0.000 0.990 59 D HN 0.196 nan 8.370 nan 0.000 0.505 60 H N 0.532 119.599 119.070 -0.006 0.000 2.748 60 H HA -0.175 4.380 4.556 -0.000 0.000 0.322 60 H C -0.083 175.248 175.328 0.006 0.000 1.208 60 H CA 1.118 57.165 56.048 -0.002 0.000 1.151 60 H CB -1.737 28.024 29.762 -0.001 0.000 1.505 60 H HN 0.399 nan 8.280 nan 0.000 0.429 61 E N 0.739 120.977 120.200 0.063 0.000 2.343 61 E HA 0.136 4.486 4.350 -0.000 0.000 0.286 61 E C -0.814 175.808 176.600 0.036 0.000 0.915 61 E CA -0.624 55.809 56.400 0.056 0.000 0.784 61 E CB 1.209 30.932 29.700 0.039 0.000 1.251 61 E HN 0.177 nan 8.360 nan 0.000 0.407 62 N N 4.677 123.411 118.700 0.058 0.000 2.605 62 N HA 0.021 4.761 4.740 -0.000 0.000 0.258 62 N C 1.146 176.685 175.510 0.048 0.000 1.156 62 N CA 0.162 53.252 53.050 0.066 0.000 1.008 62 N CB 0.842 39.396 38.487 0.113 0.000 1.354 62 N HN 0.471 nan 8.380 nan 0.000 0.509 63 V N 1.664 121.581 119.914 0.005 0.000 2.568 63 V HA -0.161 3.959 4.120 -0.000 0.000 0.253 63 V C 2.157 178.207 176.094 -0.073 0.000 1.072 63 V CA 1.448 63.733 62.300 -0.025 0.000 1.084 63 V CB -0.526 31.274 31.823 -0.039 0.000 0.676 63 V HN 0.451 nan 8.190 nan 0.000 0.469 64 K N -0.703 119.615 120.400 -0.137 0.000 2.067 64 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 64 K C 1.914 178.239 176.600 -0.458 0.000 1.048 64 K CA 1.397 57.461 56.287 -0.372 0.000 0.954 64 K CB -0.096 32.037 32.500 -0.612 0.000 0.737 64 K HN 0.583 nan 8.250 nan 0.000 0.444 65 Y N -0.872 119.447 120.300 0.032 0.000 2.458 65 Y HA 0.215 4.765 4.550 -0.000 0.000 0.254 65 Y C 0.192 176.130 175.900 0.064 0.000 1.120 65 Y CA -0.332 57.796 58.100 0.046 0.000 1.282 65 Y CB 0.966 39.451 38.460 0.042 0.000 1.109 65 Y HN -0.027 nan 8.280 nan 0.000 0.526 66 L N 1.838 123.163 121.223 0.169 0.000 2.613 66 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 66 L C -2.906 174.062 176.870 0.164 0.000 1.453 66 L CA -2.030 52.915 54.840 0.175 0.000 0.725 66 L CB 0.534 42.690 42.059 0.161 0.000 1.013 66 L HN -0.268 nan 8.230 nan 0.000 0.520 67 P HA 0.232 nan 4.420 nan 0.000 0.265 67 P C 0.965 178.267 177.300 0.004 0.000 1.193 67 P CA 1.415 64.536 63.100 0.036 0.000 0.765 67 P CB 0.896 32.597 31.700 0.003 0.000 0.823 68 G N 1.445 110.218 108.800 -0.046 0.000 2.199 68 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 68 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 68 G C 0.118 174.868 174.900 -0.250 0.000 0.982 68 G CA -0.168 44.840 45.100 -0.154 0.000 0.632 68 G HN 0.735 nan 8.290 nan 0.000 0.529 69 H N 0.972 120.055 119.070 0.022 0.000 2.504 69 H HA 0.359 4.915 4.556 -0.000 0.000 0.322 69 H C 0.096 175.439 175.328 0.025 0.000 1.055 69 H CA -0.473 55.588 56.048 0.023 0.000 1.231 69 H CB 1.209 30.987 29.762 0.026 0.000 1.417 69 H HN 0.077 nan 8.280 nan 0.000 0.472 70 K N 3.978 124.453 120.400 0.125 0.000 2.276 70 K HA 0.277 4.597 4.320 -0.000 0.000 0.283 70 K C 0.266 176.914 176.600 0.080 0.000 1.044 70 K CA -0.409 55.933 56.287 0.092 0.000 0.944 70 K CB 1.337 33.875 32.500 0.063 0.000 1.012 70 K HN 0.456 nan 8.250 nan 0.000 0.472 71 L N 4.289 125.561 121.223 0.081 0.000 2.343 71 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 71 L C -2.044 174.821 176.870 -0.008 0.000 1.056 71 L CA -2.348 52.517 54.840 0.042 0.000 0.804 71 L CB 0.992 43.086 42.059 0.058 0.000 1.203 71 L HN 0.284 nan 8.230 nan 0.000 0.440 72 P HA 0.049 nan 4.420 nan 0.000 0.269 72 P C 0.045 177.245 177.300 -0.167 0.000 1.209 72 P CA -0.145 62.891 63.100 -0.106 0.000 0.776 72 P CB 0.562 32.218 31.700 -0.073 0.000 0.876 73 E N 1.737 121.750 120.200 -0.311 0.000 2.204 73 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 73 E C 1.234 177.776 176.600 -0.096 0.000 0.989 73 E CA 0.861 57.024 56.400 -0.395 0.000 0.824 73 E CB -0.310 29.120 29.700 -0.450 0.000 0.756 73 E HN 0.546 nan 8.360 nan 0.000 0.477 74 N N 1.029 119.686 118.700 -0.072 0.000 2.571 74 N HA -0.063 4.676 4.740 -0.000 0.000 0.189 74 N C 0.268 175.772 175.510 -0.011 0.000 1.154 74 N CA 0.304 53.338 53.050 -0.027 0.000 0.907 74 N CB -0.010 38.461 38.487 -0.027 0.000 0.977 74 N HN -0.088 nan 8.380 nan 0.000 0.449 75 V N 1.761 121.670 119.914 -0.008 0.000 2.385 75 V HA 0.199 4.319 4.120 -0.000 0.000 0.269 75 V C 0.051 176.164 176.094 0.031 0.000 1.043 75 V CA -0.740 61.562 62.300 0.003 0.000 0.906 75 V CB 1.354 33.172 31.823 -0.007 0.000 0.995 75 V HN -0.070 nan 8.190 nan 0.000 0.467 76 V N 4.990 124.918 119.914 0.023 0.000 2.347 76 V HA 0.612 4.732 4.120 -0.000 0.000 0.280 76 V C 0.686 176.789 176.094 0.015 0.000 1.021 76 V CA -0.624 61.693 62.300 0.028 0.000 0.847 76 V CB 1.429 33.268 31.823 0.026 0.000 0.990 76 V HN 0.963 nan 8.190 nan 0.000 0.444 77 A N 6.872 129.695 122.820 0.004 0.000 2.425 77 A HA 0.750 5.070 4.320 -0.000 0.000 0.249 77 A C -0.169 177.406 177.584 -0.014 0.000 1.084 77 A CA 0.064 52.088 52.037 -0.022 0.000 0.781 77 A CB 0.214 19.186 19.000 -0.046 0.000 1.019 77 A HN 0.838 nan 8.150 nan 0.000 0.490 78 M N 2.150 121.743 119.600 -0.011 0.000 2.324 78 M HA 0.184 4.664 4.480 -0.000 0.000 0.288 78 M C 0.849 177.165 176.300 0.027 0.000 1.097 78 M CA -0.314 55.008 55.300 0.037 0.000 0.928 78 M CB 2.650 35.312 32.600 0.104 0.000 1.648 78 M HN 0.873 nan 8.290 nan 0.000 0.460 79 S N 0.600 116.314 115.700 0.023 0.000 2.478 79 S HA 0.079 4.549 4.470 -0.000 0.000 0.222 79 S C 0.642 175.418 174.600 0.294 0.000 1.008 79 S CA 0.203 58.416 58.200 0.022 0.000 0.928 79 S CB -0.035 63.140 63.200 -0.041 0.000 0.781 79 S HN 0.738 nan 8.310 nan 0.000 0.518 80 N N 1.899 120.748 118.700 0.249 0.000 2.521 80 N HA 0.163 4.903 4.740 -0.000 0.000 0.236 80 N C 0.683 176.318 175.510 0.209 0.000 1.067 80 N CA -0.254 52.925 53.050 0.214 0.000 0.939 80 N CB 0.971 39.521 38.487 0.104 0.000 1.201 80 N HN 0.219 nan 8.380 nan 0.000 0.511 81 L N 3.707 124.987 121.223 0.096 0.000 2.051 81 L HA -0.201 4.139 4.340 -0.000 0.000 0.214 81 L C 1.913 178.688 176.870 -0.158 0.000 1.076 81 L CA 1.863 56.485 54.840 -0.363 0.000 0.758 81 L CB -0.826 40.706 42.059 -0.878 0.000 0.890 81 L HN 0.467 nan 8.230 nan 0.000 0.433 82 S N -0.499 115.150 115.700 -0.084 0.000 2.353 82 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 82 S C 1.761 176.351 174.600 -0.015 0.000 1.035 82 S CA 1.632 59.803 58.200 -0.048 0.000 1.025 82 S CB -0.398 62.787 63.200 -0.025 0.000 0.902 82 S HN 0.581 nan 8.310 nan 0.000 0.440 83 E N 1.168 121.375 120.200 0.012 0.000 2.110 83 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 83 E C 2.336 178.953 176.600 0.028 0.000 0.988 83 E CA 0.932 57.346 56.400 0.024 0.000 0.804 83 E CB -0.253 29.469 29.700 0.037 0.000 0.745 83 E HN 0.521 nan 8.360 nan 0.000 0.458 84 A N 1.358 124.205 122.820 0.045 0.000 1.933 84 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 84 A C 2.522 180.110 177.584 0.006 0.000 1.175 84 A CA 1.780 53.846 52.037 0.049 0.000 0.628 84 A CB -0.927 18.142 19.000 0.115 0.000 0.814 84 A HN 0.231 nan 8.150 nan 0.000 0.444 85 V N -0.151 119.750 119.914 -0.021 0.000 2.346 85 V HA -0.020 4.100 4.120 -0.000 0.000 0.244 85 V C 1.633 177.718 176.094 -0.015 0.000 1.037 85 V CA 1.756 64.035 62.300 -0.035 0.000 1.029 85 V CB -1.486 30.304 31.823 -0.054 0.000 0.663 85 V HN 0.700 nan 8.190 nan 0.000 0.454 86 Q N 1.497 121.292 119.800 -0.009 0.000 2.315 86 Q HA 0.282 4.622 4.340 -0.000 0.000 0.289 86 Q C 0.784 176.785 176.000 0.002 0.000 1.044 86 Q CA 0.921 56.724 55.803 -0.001 0.000 0.920 86 Q CB 0.418 29.156 28.738 0.000 0.000 1.214 86 Q HN 1.910 nan 8.270 nan 0.000 0.392 87 D N -1.004 119.399 120.400 0.004 0.000 2.911 87 D HA -0.228 4.412 4.640 -0.000 0.000 0.199 87 D C -0.030 176.274 176.300 0.007 0.000 1.041 87 D CA 1.462 55.465 54.000 0.006 0.000 1.013 87 D CB -1.695 39.109 40.800 0.006 0.000 1.093 87 D HN 1.480 nan 8.370 nan 0.000 0.431 88 A N 0.298 123.122 122.820 0.005 0.000 2.409 88 A HA 0.395 4.715 4.320 -0.000 0.000 0.262 88 A C 1.077 178.670 177.584 0.015 0.000 1.113 88 A CA 0.511 52.551 52.037 0.006 0.000 0.790 88 A CB 0.485 19.479 19.000 -0.010 0.000 1.046 88 A HN 0.206 nan 8.150 nan 0.000 0.496 89 D N 1.355 121.767 120.400 0.019 0.000 2.216 89 D HA 0.103 4.742 4.640 -0.000 0.000 0.208 89 D C 0.115 176.435 176.300 0.032 0.000 0.960 89 D CA 1.137 55.150 54.000 0.022 0.000 0.861 89 D CB 0.183 40.991 40.800 0.014 0.000 0.985 89 D HN 0.497 nan 8.370 nan 0.000 0.493 90 L N 1.382 122.627 121.223 0.037 0.000 2.356 90 L HA 0.431 4.770 4.340 -0.000 0.000 0.277 90 L C -0.763 176.152 176.870 0.075 0.000 0.996 90 L CA -0.519 54.367 54.840 0.076 0.000 0.822 90 L CB 2.523 44.589 42.059 0.011 0.000 1.256 90 L HN -0.271 nan 8.230 nan 0.000 0.413 91 L N 4.182 125.466 121.223 0.102 0.000 2.305 91 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 91 L C -0.584 176.185 176.870 -0.169 0.000 1.013 91 L CA -0.732 54.026 54.840 -0.138 0.000 0.819 91 L CB 2.210 44.107 42.059 -0.270 0.000 1.227 91 L HN 0.269 nan 8.230 nan 0.000 0.417 92 V N 3.972 123.734 119.914 -0.253 0.000 2.311 92 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 92 V C -0.356 175.568 176.094 -0.284 0.000 1.022 92 V CA -0.317 61.868 62.300 -0.191 0.000 0.830 92 V CB 0.756 32.508 31.823 -0.118 0.000 1.012 92 V HN 0.390 nan 8.190 nan 0.000 0.452 93 F N 4.136 124.063 119.950 -0.038 0.000 2.405 93 F HA 0.438 4.965 4.527 0.000 0.000 0.358 93 F C 0.326 176.123 175.800 -0.004 0.000 1.151 93 F CA -0.241 57.754 58.000 -0.009 0.000 1.161 93 F CB 1.362 40.354 39.000 -0.013 0.000 1.245 93 F HN 0.291 nan 8.300 nan 0.000 0.545 94 V N 7.482 127.472 119.914 0.127 0.000 2.383 94 V HA 0.535 4.655 4.120 -0.000 0.000 0.261 94 V C -1.068 175.103 176.094 0.128 0.000 0.987 94 V CA -0.273 62.080 62.300 0.088 0.000 0.853 94 V CB 0.368 32.147 31.823 -0.074 0.000 1.095 94 V HN 0.689 nan 8.190 nan 0.000 0.461 95 I N 5.376 126.056 120.570 0.183 0.000 2.752 95 I HA 0.605 4.775 4.170 -0.000 0.000 0.295 95 I C -2.586 173.655 176.117 0.207 0.000 1.219 95 I CA -2.360 59.064 61.300 0.207 0.000 1.030 95 I CB 3.309 41.470 38.000 0.267 0.000 1.259 95 I HN 0.347 nan 8.210 nan 0.000 0.423 96 P HA -0.008 nan 4.420 nan 0.000 0.264 96 P C 0.465 177.781 177.300 0.026 0.000 1.183 96 P CA 0.308 63.482 63.100 0.123 0.000 0.763 96 P CB 0.273 32.037 31.700 0.106 0.000 0.807 97 H N 4.648 123.681 119.070 -0.061 0.000 2.394 97 H HA -0.227 4.328 4.556 -0.000 0.000 0.297 97 H C 1.293 176.540 175.328 -0.134 0.000 1.113 97 H CA 1.887 57.892 56.048 -0.071 0.000 1.277 97 H CB 0.205 29.924 29.762 -0.071 0.000 1.370 97 H HN 0.477 nan 8.280 nan 0.000 0.506 98 Q N -0.219 119.123 119.800 -0.764 0.000 2.500 98 Q HA -0.082 4.258 4.340 -0.000 0.000 0.213 98 Q C 0.627 176.198 176.000 -0.716 0.000 0.974 98 Q CA 0.861 56.121 55.803 -0.904 0.000 0.918 98 Q CB -0.346 27.900 28.738 -0.820 0.000 0.980 98 Q HN 0.506 nan 8.270 nan 0.000 0.505 99 F N -0.567 119.305 119.950 -0.130 0.000 2.682 99 F HA 0.234 4.761 4.527 0.000 0.000 0.308 99 F C 1.465 177.253 175.800 -0.020 0.000 1.093 99 F CA -0.968 56.996 58.000 -0.060 0.000 1.244 99 F CB 0.060 39.032 39.000 -0.047 0.000 1.052 99 F HN 0.001 nan 8.300 nan 0.000 0.573 100 I N -0.201 120.413 120.570 0.072 0.000 2.439 100 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 100 I C 2.541 178.637 176.117 -0.036 0.000 1.139 100 I CA 1.768 63.083 61.300 0.025 0.000 1.438 100 I CB -0.493 37.489 38.000 -0.031 0.000 1.085 100 I HN 0.156 nan 8.210 nan 0.000 0.427 101 H N 0.671 119.728 119.070 -0.022 0.000 2.299 101 H HA -0.105 4.451 4.556 -0.000 0.000 0.302 101 H C 2.279 177.603 175.328 -0.006 0.000 1.078 101 H CA 1.789 57.825 56.048 -0.021 0.000 1.323 101 H CB -0.191 29.553 29.762 -0.030 0.000 1.381 101 H HN 0.332 nan 8.280 nan 0.000 0.498 102 R N 1.220 121.807 120.500 0.145 0.000 2.120 102 R HA -0.079 4.260 4.340 -0.000 0.000 0.234 102 R C 2.076 178.392 176.300 0.026 0.000 1.123 102 R CA 1.218 57.370 56.100 0.087 0.000 0.975 102 R CB -0.436 29.928 30.300 0.106 0.000 0.866 102 R HN 0.277 nan 8.270 nan 0.000 0.446 103 I N 0.615 121.193 120.570 0.013 0.000 2.286 103 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 103 I C 2.415 178.501 176.117 -0.051 0.000 1.104 103 I CA 0.816 62.074 61.300 -0.070 0.000 1.397 103 I CB -0.219 37.750 38.000 -0.051 0.000 1.072 103 I HN 0.312 nan 8.210 nan 0.000 0.417 104 C N 1.561 120.840 119.300 -0.034 0.000 2.462 104 C HA -0.164 4.296 4.460 -0.000 0.000 0.278 104 C C 1.950 176.921 174.990 -0.032 0.000 1.253 104 C CA 1.419 60.408 59.018 -0.048 0.000 1.713 104 C CB -1.173 26.494 27.740 -0.123 0.000 2.049 104 C HN 0.635 nan 8.230 nan 0.000 0.477 105 D N 0.111 120.500 120.400 -0.017 0.000 2.352 105 D HA 0.017 4.657 4.640 -0.000 0.000 0.236 105 D C 1.176 177.470 176.300 -0.009 0.000 1.148 105 D CA 0.339 54.337 54.000 -0.004 0.000 0.844 105 D CB -0.421 40.390 40.800 0.017 0.000 0.933 105 D HN 0.543 nan 8.370 nan 0.000 0.507 106 E N 0.571 120.753 120.200 -0.030 0.000 2.244 106 E HA 0.061 4.411 4.350 -0.000 0.000 0.196 106 E C 1.663 178.232 176.600 -0.053 0.000 0.939 106 E CA 0.549 56.921 56.400 -0.047 0.000 0.884 106 E CB -0.099 29.550 29.700 -0.086 0.000 0.850 106 E HN 0.488 nan 8.360 nan 0.000 0.481 107 I N -1.563 118.975 120.570 -0.052 0.000 4.018 107 I HA 0.314 4.484 4.170 -0.000 0.000 0.337 107 I C 0.832 176.945 176.117 -0.007 0.000 1.327 107 I CA -0.220 61.059 61.300 -0.036 0.000 1.100 107 I CB 0.112 38.087 38.000 -0.042 0.000 1.025 107 I HN -0.132 nan 8.210 nan 0.000 0.396 108 T N 2.312 116.862 114.554 -0.007 0.000 2.750 108 T HA 0.218 4.568 4.350 -0.000 0.000 0.277 108 T C 1.353 176.054 174.700 0.001 0.000 0.996 108 T CA 1.438 63.537 62.100 -0.002 0.000 1.195 108 T CB -0.364 68.499 68.868 -0.008 0.000 0.963 108 T HN 0.958 nan 8.240 nan 0.000 0.516 109 G N 5.184 113.988 108.800 0.007 0.000 2.153 109 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 109 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 109 G C 0.598 175.501 174.900 0.005 0.000 0.994 109 G CA 0.423 45.527 45.100 0.007 0.000 0.698 109 G HN 0.778 nan 8.290 nan 0.000 0.521 110 R N -0.958 119.544 120.500 0.004 0.000 2.629 110 R HA 0.440 4.780 4.340 -0.000 0.000 0.386 110 R C -0.153 176.148 176.300 0.002 0.000 1.071 110 R CA -0.145 55.955 56.100 -0.000 0.000 1.104 110 R CB 1.344 31.638 30.300 -0.010 0.000 1.370 110 R HN 0.263 nan 8.270 nan 0.000 0.574 111 V N 2.119 122.040 119.914 0.013 0.000 2.823 111 V HA 0.372 4.492 4.120 -0.000 0.000 0.312 111 V C -2.229 173.879 176.094 0.022 0.000 1.072 111 V CA -2.285 60.027 62.300 0.020 0.000 0.937 111 V CB 2.775 34.622 31.823 0.041 0.000 1.013 111 V HN 0.062 nan 8.190 nan 0.000 0.430 112 P HA 0.252 nan 4.420 nan 0.000 0.268 112 P C 0.715 178.031 177.300 0.026 0.000 1.204 112 P CA 0.071 63.182 63.100 0.020 0.000 0.768 112 P CB 0.495 32.206 31.700 0.017 0.000 0.842 113 K N 2.022 122.435 120.400 0.021 0.000 2.152 113 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 113 K C 1.878 178.494 176.600 0.028 0.000 1.048 113 K CA 1.929 58.230 56.287 0.023 0.000 0.933 113 K CB -1.121 31.389 32.500 0.016 0.000 0.721 113 K HN 0.288 nan 8.250 nan 0.000 0.447 114 K N -0.521 119.894 120.400 0.025 0.000 2.459 114 K HA 0.446 4.766 4.320 -0.000 0.000 0.193 114 K C 1.212 177.834 176.600 0.035 0.000 1.030 114 K CA 0.258 56.560 56.287 0.025 0.000 1.026 114 K CB -0.262 32.247 32.500 0.014 0.000 0.809 114 K HN 0.778 nan 8.250 nan 0.000 0.504 115 A N 0.831 123.678 122.820 0.045 0.000 2.425 115 A HA 0.519 4.839 4.320 -0.000 0.000 0.242 115 A C 0.102 177.744 177.584 0.097 0.000 1.077 115 A CA -0.130 51.944 52.037 0.061 0.000 0.781 115 A CB 0.036 19.074 19.000 0.063 0.000 1.020 115 A HN 0.398 nan 8.150 nan 0.000 0.494 116 L N 1.165 122.464 121.223 0.126 0.000 2.334 116 L HA 0.698 5.037 4.340 -0.000 0.000 0.276 116 L C 0.648 177.737 176.870 0.366 0.000 1.014 116 L CA -0.568 54.405 54.840 0.221 0.000 0.815 116 L CB 2.092 44.272 42.059 0.202 0.000 1.268 116 L HN 0.824 nan 8.230 nan 0.000 0.428 117 G N 1.885 110.914 108.800 0.381 0.000 2.498 117 G HA2 0.742 4.702 3.960 -0.000 0.000 0.312 117 G HA3 0.742 4.702 3.960 -0.000 0.000 0.312 117 G C -1.715 173.238 174.900 0.089 0.000 1.230 117 G CA -0.447 44.873 45.100 0.365 0.000 0.968 117 G HN 0.515 nan 8.290 nan 0.000 0.481 118 I N 0.351 120.826 120.570 -0.158 0.000 2.582 118 I HA 0.593 4.763 4.170 -0.000 0.000 0.292 118 I C -0.477 175.612 176.117 -0.047 0.000 1.066 118 I CA -0.612 60.436 61.300 -0.419 0.000 1.053 118 I CB 2.530 39.814 38.000 -1.194 0.000 1.241 118 I HN 0.536 nan 8.210 nan 0.000 0.421 119 T N 6.621 121.161 114.554 -0.024 0.000 2.794 119 T HA 0.488 4.838 4.350 -0.000 0.000 0.280 119 T C -0.020 174.704 174.700 0.040 0.000 0.987 119 T CA -0.362 61.774 62.100 0.060 0.000 0.993 119 T CB 1.010 69.879 68.868 0.003 0.000 0.939 119 T HN 0.476 nan 8.240 nan 0.000 0.449 120 L N 5.531 126.812 121.223 0.097 0.000 2.857 120 L HA 0.507 4.847 4.340 -0.000 0.000 0.249 120 L C 0.280 177.263 176.870 0.188 0.000 1.172 120 L CA 0.136 55.075 54.840 0.164 0.000 0.980 120 L CB -0.063 42.116 42.059 0.201 0.000 1.299 120 L HN 0.676 nan 8.230 nan 0.000 0.535 121 I N 0.464 121.108 120.570 0.124 0.000 2.416 121 I HA 0.088 4.258 4.170 -0.000 0.000 0.288 121 I C 0.370 176.518 176.117 0.051 0.000 1.051 121 I CA -0.079 61.286 61.300 0.109 0.000 1.375 121 I CB 0.524 38.582 38.000 0.097 0.000 1.407 121 I HN 0.068 nan 8.210 nan 0.000 0.516 122 K N 5.332 125.753 120.400 0.036 0.000 2.263 122 K HA 0.705 5.025 4.320 -0.000 0.000 0.272 122 K C -0.012 176.548 176.600 -0.066 0.000 1.033 122 K CA -0.387 55.884 56.287 -0.027 0.000 0.884 122 K CB 1.735 34.212 32.500 -0.038 0.000 1.107 122 K HN 0.924 nan 8.250 nan 0.000 0.460 123 G N 2.266 110.985 108.800 -0.136 0.000 2.337 123 G HA2 0.258 4.218 3.960 -0.000 0.000 0.298 123 G HA3 0.258 4.218 3.960 -0.000 0.000 0.298 123 G C -1.575 173.138 174.900 -0.313 0.000 1.335 123 G CA -0.995 43.953 45.100 -0.254 0.000 0.875 123 G HN 0.517 nan 8.290 nan 0.000 0.579 124 I N -2.139 118.171 120.570 -0.433 0.000 2.865 124 I HA 0.747 4.917 4.170 -0.000 0.000 0.302 124 I C -1.635 174.248 176.117 -0.390 0.000 1.140 124 I CA -1.078 60.027 61.300 -0.326 0.000 1.021 124 I CB 2.557 40.413 38.000 -0.241 0.000 1.233 124 I HN 0.427 nan 8.210 nan 0.000 0.427 125 D N 2.875 123.191 120.400 -0.140 0.000 2.232 125 D HA 0.239 4.879 4.640 -0.000 0.000 0.242 125 D C -0.828 175.516 176.300 0.074 0.000 1.093 125 D CA 0.037 54.066 54.000 0.050 0.000 0.845 125 D CB 1.399 42.313 40.800 0.189 0.000 1.124 125 D HN 0.651 nan 8.370 nan 0.000 0.467 126 E N 2.675 122.925 120.200 0.084 0.000 2.113 126 E HA 0.602 4.952 4.350 -0.000 0.000 0.273 126 E C -0.507 176.122 176.600 0.048 0.000 0.924 126 E CA -0.719 55.711 56.400 0.050 0.000 0.764 126 E CB 0.929 30.638 29.700 0.015 0.000 1.104 126 E HN 0.569 nan 8.360 nan 0.000 0.406 127 G N 3.216 112.040 108.800 0.040 0.000 3.022 127 G HA2 0.323 4.283 3.960 -0.000 0.000 0.284 127 G HA3 0.323 4.283 3.960 -0.000 0.000 0.284 127 G C -1.935 172.968 174.900 0.005 0.000 1.375 127 G CA -0.903 44.206 45.100 0.016 0.000 0.902 127 G HN 0.425 nan 8.290 nan 0.000 0.538 128 P HA -0.035 nan 4.420 nan 0.000 0.220 128 P C 0.762 178.062 177.300 -0.000 0.000 1.148 128 P CA 1.131 64.228 63.100 -0.005 0.000 0.803 128 P CB 0.348 32.043 31.700 -0.008 0.000 0.782 129 E N -0.367 119.838 120.200 0.008 0.000 2.479 129 E HA 0.341 4.691 4.350 -0.000 0.000 0.193 129 E C 1.012 177.613 176.600 0.002 0.000 1.049 129 E CA 0.215 56.616 56.400 0.003 0.000 0.870 129 E CB 0.078 29.781 29.700 0.005 0.000 0.944 129 E HN 0.241 nan 8.360 nan 0.000 0.492 130 G N 1.293 110.100 108.800 0.012 0.000 2.466 130 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.316 130 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.316 130 G C -0.889 174.042 174.900 0.051 0.000 1.270 130 G CA -0.995 44.117 45.100 0.020 0.000 0.982 130 G HN 0.087 nan 8.290 nan 0.000 0.506 131 L N 0.823 122.097 121.223 0.085 0.000 2.418 131 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 131 L C 0.487 177.485 176.870 0.212 0.000 1.135 131 L CA 0.346 55.285 54.840 0.166 0.000 0.870 131 L CB 0.538 42.766 42.059 0.281 0.000 1.154 131 L HN 0.572 nan 8.230 nan 0.000 0.462 132 K N 4.011 124.524 120.400 0.189 0.000 2.477 132 K HA 0.510 4.830 4.320 -0.000 0.000 0.255 132 K C -1.076 175.633 176.600 0.181 0.000 0.952 132 K CA -0.848 55.547 56.287 0.179 0.000 0.826 132 K CB 2.465 35.013 32.500 0.079 0.000 1.331 132 K HN 0.377 nan 8.250 nan 0.000 0.437 133 L N 3.483 124.829 121.223 0.205 0.000 2.485 133 L HA 0.070 4.410 4.340 -0.000 0.000 0.275 133 L C 1.585 178.469 176.870 0.023 0.000 1.207 133 L CA 0.091 54.994 54.840 0.106 0.000 0.855 133 L CB 0.140 42.269 42.059 0.116 0.000 1.114 133 L HN 0.661 nan 8.230 nan 0.000 0.485 134 I N 1.267 121.825 120.570 -0.020 0.000 2.208 134 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 134 I C 2.555 178.621 176.117 -0.084 0.000 1.097 134 I CA 1.697 62.972 61.300 -0.043 0.000 1.363 134 I CB -0.201 37.781 38.000 -0.030 0.000 1.051 134 I HN 0.957 nan 8.210 nan 0.000 0.413 135 S N 0.370 116.028 115.700 -0.069 0.000 2.387 135 S HA -0.266 4.204 4.470 -0.000 0.000 0.230 135 S C 1.649 176.198 174.600 -0.086 0.000 1.035 135 S CA 1.711 59.858 58.200 -0.089 0.000 1.014 135 S CB -0.541 62.629 63.200 -0.051 0.000 0.836 135 S HN 0.417 nan 8.310 nan 0.000 0.466 136 D N 1.497 121.867 120.400 -0.050 0.000 2.144 136 D HA 0.007 4.647 4.640 -0.000 0.000 0.200 136 D C 2.016 178.273 176.300 -0.072 0.000 0.978 136 D CA 0.879 54.852 54.000 -0.045 0.000 0.833 136 D CB -0.217 40.573 40.800 -0.016 0.000 0.961 136 D HN 0.358 nan 8.370 nan 0.000 0.470 137 I N 1.232 121.745 120.570 -0.095 0.000 2.226 137 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 137 I C 2.529 178.533 176.117 -0.187 0.000 1.100 137 I CA 0.797 62.009 61.300 -0.146 0.000 1.374 137 I CB -0.950 36.912 38.000 -0.231 0.000 1.057 137 I HN 0.035 nan 8.210 nan 0.000 0.413 138 I N 0.244 120.676 120.570 -0.229 0.000 2.252 138 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 138 I C 2.772 178.774 176.117 -0.190 0.000 1.102 138 I CA 1.037 62.155 61.300 -0.303 0.000 1.385 138 I CB -0.421 37.277 38.000 -0.505 0.000 1.064 138 I HN 0.177 nan 8.210 nan 0.000 0.414 139 R N 0.945 121.367 120.500 -0.131 0.000 2.070 139 R HA -0.189 4.151 4.340 -0.000 0.000 0.232 139 R C 2.240 178.505 176.300 -0.057 0.000 1.138 139 R CA 1.727 57.784 56.100 -0.072 0.000 0.936 139 R CB -0.395 29.876 30.300 -0.049 0.000 0.839 139 R HN 0.377 nan 8.270 nan 0.000 0.429 140 E N 0.347 120.512 120.200 -0.059 0.000 2.160 140 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 140 E C 1.844 178.419 176.600 -0.042 0.000 0.991 140 E CA 1.288 57.662 56.400 -0.042 0.000 0.810 140 E CB 0.148 29.826 29.700 -0.036 0.000 0.742 140 E HN 0.264 nan 8.360 nan 0.000 0.466 141 K N -0.683 119.679 120.400 -0.064 0.000 2.242 141 K HA 0.105 4.425 4.320 -0.000 0.000 0.200 141 K C 1.748 178.323 176.600 -0.041 0.000 1.050 141 K CA 0.522 56.776 56.287 -0.055 0.000 0.981 141 K CB 0.289 32.741 32.500 -0.081 0.000 0.795 141 K HN 0.094 nan 8.250 nan 0.000 0.477 142 M N -0.685 118.886 119.600 -0.048 0.000 2.516 142 M HA 0.141 4.621 4.480 -0.000 0.000 0.259 142 M C 1.024 177.327 176.300 0.004 0.000 1.146 142 M CA 0.741 56.034 55.300 -0.012 0.000 1.122 142 M CB -0.054 32.546 32.600 -0.001 0.000 1.341 142 M HN 0.348 nan 8.290 nan 0.000 0.478 143 G N 3.205 112.001 108.800 -0.006 0.000 2.225 143 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 143 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 143 G C 0.168 175.080 174.900 0.019 0.000 1.024 143 G CA 0.799 45.901 45.100 0.004 0.000 0.784 143 G HN 0.598 nan 8.290 nan 0.000 0.507 144 I N -3.475 117.112 120.570 0.028 0.000 2.957 144 I HA 0.787 4.957 4.170 -0.000 0.000 0.310 144 I C -0.147 176.002 176.117 0.053 0.000 1.063 144 I CA -1.567 59.764 61.300 0.052 0.000 1.033 144 I CB 1.829 39.881 38.000 0.088 0.000 1.230 144 I HN -0.035 nan 8.210 nan 0.000 0.447 145 D N 3.261 123.704 120.400 0.072 0.000 2.424 145 D HA 0.347 4.987 4.640 -0.000 0.000 0.244 145 D C -0.872 175.487 176.300 0.097 0.000 1.134 145 D CA 0.147 54.193 54.000 0.076 0.000 0.881 145 D CB 0.746 41.600 40.800 0.090 0.000 1.191 145 D HN 0.384 nan 8.370 nan 0.000 0.445 146 I N 3.127 123.733 120.570 0.059 0.000 2.447 146 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 146 I C 0.103 176.228 176.117 0.013 0.000 1.023 146 I CA -0.604 60.718 61.300 0.036 0.000 1.083 146 I CB 0.974 38.962 38.000 -0.020 0.000 1.245 146 I HN 0.381 nan 8.210 nan 0.000 0.434 147 S N 4.465 120.152 115.700 -0.020 0.000 2.718 147 S HA 0.810 5.279 4.470 -0.000 0.000 0.292 147 S C -0.403 174.133 174.600 -0.107 0.000 1.125 147 S CA -0.635 57.531 58.200 -0.056 0.000 1.013 147 S CB 2.588 65.753 63.200 -0.059 0.000 1.192 147 S HN 0.369 nan 8.310 nan 0.000 0.535 148 V N 0.993 120.848 119.914 -0.099 0.000 2.891 148 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 148 V C -1.574 174.488 176.094 -0.053 0.000 1.171 148 V CA -0.570 61.690 62.300 -0.066 0.000 0.943 148 V CB 1.917 33.718 31.823 -0.037 0.000 1.037 148 V HN 0.687 nan 8.190 nan 0.000 0.427 149 L N 6.556 127.769 121.223 -0.017 0.000 2.404 149 L HA 0.772 5.111 4.340 -0.000 0.000 0.272 149 L C -1.346 175.577 176.870 0.088 0.000 0.980 149 L CA -0.260 54.602 54.840 0.035 0.000 0.836 149 L CB 1.341 43.439 42.059 0.065 0.000 1.238 149 L HN 0.614 nan 8.230 nan 0.000 0.408 150 M N 4.685 124.314 119.600 0.048 0.000 2.324 150 M HA 0.786 5.266 4.480 -0.000 0.000 0.288 150 M C -0.272 176.026 176.300 -0.003 0.000 1.097 150 M CA -0.464 54.854 55.300 0.030 0.000 0.928 150 M CB 1.265 33.858 32.600 -0.011 0.000 1.648 150 M HN 0.658 nan 8.290 nan 0.000 0.460 151 G N 1.191 109.980 108.800 -0.019 0.000 2.488 151 G HA2 0.659 4.619 3.960 -0.000 0.000 0.301 151 G HA3 0.659 4.619 3.960 -0.000 0.000 0.301 151 G C -1.716 173.137 174.900 -0.078 0.000 1.339 151 G CA -0.341 44.730 45.100 -0.049 0.000 0.803 151 G HN 0.819 nan 8.290 nan 0.000 0.482 152 A N -0.035 122.744 122.820 -0.067 0.000 2.797 152 A HA 0.531 4.851 4.320 -0.000 0.000 0.296 152 A C 0.284 177.815 177.584 -0.088 0.000 1.580 152 A CA -0.182 51.814 52.037 -0.069 0.000 1.277 152 A CB -1.127 17.854 19.000 -0.031 0.000 1.101 152 A HN 0.533 nan 8.150 nan 0.000 0.562 153 N N 2.032 120.622 118.700 -0.183 0.000 2.646 153 N HA 0.236 4.976 4.740 -0.000 0.000 0.303 153 N C -0.940 174.289 175.510 -0.468 0.000 1.921 153 N CA -0.398 52.479 53.050 -0.289 0.000 0.872 153 N CB 0.728 38.956 38.487 -0.432 0.000 1.327 153 N HN 0.610 nan 8.380 nan 0.000 0.492 154 I N 1.642 122.059 120.570 -0.255 0.000 2.845 154 I HA -0.150 4.020 4.170 -0.000 0.000 0.290 154 I C 1.785 177.788 176.117 -0.191 0.000 1.202 154 I CA -0.071 61.103 61.300 -0.210 0.000 1.406 154 I CB 0.598 38.544 38.000 -0.090 0.000 1.383 154 I HN 0.421 nan 8.210 nan 0.000 0.549 155 A N 5.971 128.670 122.820 -0.201 0.000 1.917 155 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 155 A C 2.009 179.608 177.584 0.025 0.000 1.182 155 A CA 1.858 53.901 52.037 0.011 0.000 0.633 155 A CB -0.433 18.680 19.000 0.189 0.000 0.819 155 A HN 0.803 nan 8.150 nan 0.000 0.448 156 N N -0.192 118.510 118.700 0.003 0.000 2.244 156 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 156 N C 1.608 177.112 175.510 -0.010 0.000 1.016 156 N CA 1.403 54.455 53.050 0.003 0.000 0.866 156 N CB -0.339 38.184 38.487 0.061 0.000 0.980 156 N HN 0.687 nan 8.380 nan 0.000 0.430 157 E N 0.044 120.245 120.200 0.001 0.000 2.107 157 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 157 E C 1.830 178.435 176.600 0.008 0.000 0.982 157 E CA 0.496 56.906 56.400 0.016 0.000 0.809 157 E CB 0.185 29.897 29.700 0.020 0.000 0.756 157 E HN 0.062 nan 8.360 nan 0.000 0.459 158 V N 1.511 121.426 119.914 0.001 0.000 2.343 158 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 158 V C 2.364 178.422 176.094 -0.060 0.000 1.051 158 V CA 1.882 64.187 62.300 0.008 0.000 1.036 158 V CB -0.696 31.186 31.823 0.099 0.000 0.654 158 V HN 0.296 nan 8.190 nan 0.000 0.451 159 A N 0.047 122.784 122.820 -0.138 0.000 1.972 159 A HA -0.024 4.295 4.320 -0.000 0.000 0.219 159 A C 2.238 179.682 177.584 -0.233 0.000 1.169 159 A CA 1.685 53.528 52.037 -0.323 0.000 0.635 159 A CB -0.604 17.955 19.000 -0.734 0.000 0.810 159 A HN 0.599 nan 8.150 nan 0.000 0.446 160 A N -1.046 121.725 122.820 -0.083 0.000 2.239 160 A HA 0.221 4.541 4.320 -0.000 0.000 0.209 160 A C 0.670 178.293 177.584 0.065 0.000 1.171 160 A CA 0.846 52.940 52.037 0.095 0.000 0.768 160 A CB -0.596 18.479 19.000 0.125 0.000 0.790 160 A HN 0.597 nan 8.150 nan 0.000 0.478 161 E N -0.637 119.580 120.200 0.029 0.000 2.416 161 E HA -0.173 4.177 4.350 -0.000 0.000 0.249 161 E C -0.656 175.991 176.600 0.078 0.000 1.124 161 E CA 0.649 57.076 56.400 0.045 0.000 0.732 161 E CB -1.266 28.463 29.700 0.048 0.000 1.286 161 E HN 0.693 nan 8.360 nan 0.000 0.394 162 K N 0.369 120.817 120.400 0.080 0.000 2.118 162 K HA 0.298 4.618 4.320 -0.000 0.000 0.267 162 K C 0.149 176.836 176.600 0.145 0.000 0.991 162 K CA -0.651 55.705 56.287 0.116 0.000 0.916 162 K CB 0.729 33.285 32.500 0.094 0.000 1.041 162 K HN 0.034 nan 8.250 nan 0.000 0.455 163 F N 3.306 123.295 119.950 0.066 0.000 2.538 163 F HA 0.045 4.571 4.527 -0.000 0.000 0.371 163 F C 0.312 176.163 175.800 0.085 0.000 1.087 163 F CA 0.056 58.103 58.000 0.078 0.000 1.250 163 F CB 0.285 39.316 39.000 0.052 0.000 1.110 163 F HN 0.673 nan 8.300 nan 0.000 0.570 164 C N 3.644 122.485 119.300 -0.765 0.000 3.332 164 C HA 0.782 5.242 4.460 -0.000 0.000 0.329 164 C C -1.141 173.414 174.990 -0.726 0.000 1.434 164 C CA -0.948 57.765 59.018 -0.509 0.000 1.314 164 C CB 1.532 29.218 27.740 -0.089 0.000 1.664 164 C HN 0.865 nan 8.230 nan 0.000 0.457 165 E N -0.195 119.783 120.200 -0.370 0.000 2.320 165 E HA 0.765 5.115 4.350 -0.000 0.000 0.264 165 E C -0.873 175.531 176.600 -0.327 0.000 0.923 165 E CA -0.405 55.787 56.400 -0.347 0.000 0.796 165 E CB 2.311 31.923 29.700 -0.146 0.000 1.262 165 E HN 0.837 nan 8.360 nan 0.000 0.428 166 T N -0.205 114.121 114.554 -0.379 0.000 2.792 166 T HA 0.405 4.755 4.350 -0.000 0.000 0.303 166 T C -1.539 173.054 174.700 -0.178 0.000 1.310 166 T CA -0.505 61.438 62.100 -0.262 0.000 1.007 166 T CB 1.843 70.517 68.868 -0.324 0.000 1.335 166 T HN 0.365 nan 8.240 nan 0.000 0.504 167 T N 2.561 117.055 114.554 -0.099 0.000 2.809 167 T HA 0.582 4.931 4.350 -0.000 0.000 0.284 167 T C -0.280 174.395 174.700 -0.043 0.000 0.992 167 T CA -0.403 61.656 62.100 -0.067 0.000 0.957 167 T CB 0.421 69.255 68.868 -0.057 0.000 0.942 167 T HN 0.437 nan 8.240 nan 0.000 0.439 168 I N 2.610 123.161 120.570 -0.031 0.000 2.365 168 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 168 I C 0.945 177.056 176.117 -0.010 0.000 1.004 168 I CA -0.430 60.862 61.300 -0.012 0.000 1.311 168 I CB 1.166 39.176 38.000 0.018 0.000 1.401 168 I HN 0.699 nan 8.210 nan 0.000 0.491 169 G N 3.729 112.519 108.800 -0.017 0.000 2.372 169 G HA2 0.572 4.532 3.960 -0.000 0.000 0.323 169 G HA3 0.572 4.532 3.960 -0.000 0.000 0.323 169 G C -0.783 174.118 174.900 0.001 0.000 1.152 169 G CA -0.334 44.758 45.100 -0.013 0.000 0.906 169 G HN 0.630 nan 8.290 nan 0.000 0.460 170 S N 1.567 117.278 115.700 0.017 0.000 2.689 170 S HA 0.323 4.793 4.470 -0.000 0.000 0.274 170 S C 0.402 175.023 174.600 0.035 0.000 1.176 170 S CA -0.909 57.312 58.200 0.036 0.000 1.014 170 S CB 1.920 65.162 63.200 0.071 0.000 1.071 170 S HN 0.547 nan 8.310 nan 0.000 0.478 171 K N 1.433 121.851 120.400 0.031 0.000 2.148 171 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 171 K C 0.132 176.752 176.600 0.032 0.000 1.050 171 K CA 0.992 57.295 56.287 0.026 0.000 0.942 171 K CB -0.089 32.423 32.500 0.020 0.000 0.724 171 K HN 0.543 nan 8.250 nan 0.000 0.446 172 V N 2.827 122.768 119.914 0.044 0.000 2.334 172 V HA 0.057 4.177 4.120 -0.000 0.000 0.267 172 V C 1.115 177.243 176.094 0.057 0.000 1.040 172 V CA -0.161 62.167 62.300 0.047 0.000 0.866 172 V CB 1.203 33.057 31.823 0.052 0.000 1.019 172 V HN 0.217 nan 8.190 nan 0.000 0.468 173 M N 1.892 121.520 119.600 0.046 0.000 2.213 173 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 173 M C 2.197 178.532 176.300 0.058 0.000 1.062 173 M CA 1.297 56.626 55.300 0.049 0.000 1.105 173 M CB -0.574 32.047 32.600 0.036 0.000 1.385 173 M HN 0.777 nan 8.290 nan 0.000 0.417 174 E N 0.709 120.939 120.200 0.050 0.000 2.204 174 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 174 E C 1.488 178.124 176.600 0.060 0.000 0.989 174 E CA 1.218 57.645 56.400 0.045 0.000 0.824 174 E CB -0.240 29.477 29.700 0.029 0.000 0.756 174 E HN 0.574 nan 8.360 nan 0.000 0.477 175 N N 0.153 118.906 118.700 0.089 0.000 2.135 175 N HA 0.012 4.752 4.740 -0.000 0.000 0.186 175 N C 2.059 177.716 175.510 0.245 0.000 1.027 175 N CA 1.319 54.453 53.050 0.140 0.000 0.849 175 N CB -1.167 37.430 38.487 0.183 0.000 1.002 175 N HN 0.423 nan 8.380 nan 0.000 0.425 176 G N 1.345 110.269 108.800 0.206 0.000 2.469 176 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 176 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 176 G C 1.581 176.588 174.900 0.177 0.000 1.136 176 G CA 0.560 45.781 45.100 0.201 0.000 0.759 176 G HN 0.246 nan 8.290 nan 0.000 0.562 177 L N -0.550 120.745 121.223 0.120 0.000 2.156 177 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 177 L C 2.618 179.547 176.870 0.100 0.000 1.095 177 L CA 0.116 55.012 54.840 0.094 0.000 0.770 177 L CB -0.319 41.778 42.059 0.063 0.000 0.914 177 L HN 0.204 nan 8.230 nan 0.000 0.439 178 L N -0.406 120.864 121.223 0.077 0.000 1.994 178 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 178 L C 2.306 179.201 176.870 0.041 0.000 1.071 178 L CA 1.895 56.758 54.840 0.039 0.000 0.745 178 L CB -0.660 41.351 42.059 -0.079 0.000 0.892 178 L HN 0.027 nan 8.230 nan 0.000 0.431 179 F N 0.207 120.210 119.950 0.088 0.000 2.161 179 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 179 F C 2.578 178.391 175.800 0.022 0.000 1.089 179 F CA 1.837 59.858 58.000 0.035 0.000 1.282 179 F CB -0.362 38.657 39.000 0.031 0.000 1.010 179 F HN 0.141 nan 8.300 nan 0.000 0.485 180 K N 0.788 121.314 120.400 0.210 0.000 2.097 180 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 180 K C 1.797 178.463 176.600 0.110 0.000 1.049 180 K CA 1.718 58.083 56.287 0.130 0.000 0.933 180 K CB -0.160 32.396 32.500 0.094 0.000 0.717 180 K HN 0.298 nan 8.250 nan 0.000 0.442 181 E N 0.482 120.759 120.200 0.130 0.000 2.110 181 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 181 E C 1.998 178.657 176.600 0.099 0.000 0.988 181 E CA 1.054 57.554 56.400 0.168 0.000 0.804 181 E CB -0.086 29.779 29.700 0.274 0.000 0.745 181 E HN 0.217 nan 8.360 nan 0.000 0.458 182 L N 0.408 121.573 121.223 -0.096 0.000 2.046 182 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 182 L C 1.874 178.620 176.870 -0.205 0.000 1.077 182 L CA 1.691 56.217 54.840 -0.523 0.000 0.747 182 L CB -0.016 41.675 42.059 -0.612 0.000 0.896 182 L HN 0.074 nan 8.230 nan 0.000 0.432 183 L N -1.182 120.033 121.223 -0.014 0.000 2.470 183 L HA 0.112 4.452 4.340 -0.000 0.000 0.219 183 L C 1.094 178.090 176.870 0.210 0.000 1.071 183 L CA -0.071 54.822 54.840 0.089 0.000 0.850 183 L CB -0.226 41.947 42.059 0.189 0.000 1.040 183 L HN 0.356 nan 8.230 nan 0.000 0.475 184 Q N 0.448 120.346 119.800 0.163 0.000 2.421 184 Q HA 0.171 4.511 4.340 -0.000 0.000 0.255 184 Q C -0.747 175.350 176.000 0.161 0.000 1.013 184 Q CA 0.485 56.392 55.803 0.173 0.000 0.895 184 Q CB 1.059 29.849 28.738 0.085 0.000 1.271 184 Q HN -0.079 nan 8.270 nan 0.000 0.460 185 T N 2.238 116.901 114.554 0.182 0.000 2.868 185 T HA 0.305 4.655 4.350 -0.000 0.000 0.306 185 T C -2.211 172.570 174.700 0.135 0.000 1.224 185 T CA -1.290 60.896 62.100 0.144 0.000 1.012 185 T CB 1.726 70.684 68.868 0.151 0.000 1.221 185 T HN 0.459 nan 8.240 nan 0.000 0.499 186 P HA -0.057 nan 4.420 nan 0.000 0.217 186 P C 0.473 177.901 177.300 0.212 0.000 1.151 186 P CA 1.360 64.549 63.100 0.149 0.000 0.849 186 P CB 0.078 31.852 31.700 0.123 0.000 0.787 187 N N -2.613 116.193 118.700 0.177 0.000 2.268 187 N HA 0.124 4.863 4.740 -0.000 0.000 0.204 187 N C -0.472 175.028 175.510 -0.016 0.000 1.124 187 N CA -0.165 52.972 53.050 0.145 0.000 0.838 187 N CB 0.017 38.602 38.487 0.163 0.000 0.994 187 N HN 0.035 nan 8.380 nan 0.000 0.489 188 F N 1.647 121.499 119.950 -0.162 0.000 2.809 188 F HA 0.346 4.873 4.527 -0.000 0.000 0.369 188 F C -0.463 175.262 175.800 -0.124 0.000 1.225 188 F CA -1.042 56.853 58.000 -0.175 0.000 1.201 188 F CB 0.338 39.297 39.000 -0.067 0.000 1.527 188 F HN -0.227 nan 8.300 nan 0.000 0.565 189 R N 5.539 125.825 120.500 -0.358 0.000 2.265 189 R HA 0.608 4.948 4.340 -0.000 0.000 0.314 189 R C -1.085 175.037 176.300 -0.296 0.000 1.053 189 R CA -0.205 55.771 56.100 -0.207 0.000 0.931 189 R CB 0.651 30.922 30.300 -0.049 0.000 1.024 189 R HN 0.621 nan 8.270 nan 0.000 0.457 190 I N 3.287 123.744 120.570 -0.188 0.000 2.433 190 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 190 I C -0.251 175.820 176.117 -0.076 0.000 1.001 190 I CA -0.738 60.457 61.300 -0.175 0.000 1.119 190 I CB 2.356 40.276 38.000 -0.133 0.000 1.289 190 I HN 0.540 nan 8.210 nan 0.000 0.438 191 T N 5.291 119.804 114.554 -0.069 0.000 2.824 191 T HA 0.472 4.822 4.350 -0.000 0.000 0.280 191 T C -0.216 174.472 174.700 -0.020 0.000 0.995 191 T CA -0.483 61.599 62.100 -0.030 0.000 1.009 191 T CB 1.980 70.834 68.868 -0.024 0.000 0.955 191 T HN 0.177 nan 8.240 nan 0.000 0.452 192 V N 4.336 124.250 119.914 0.000 0.000 2.398 192 V HA 0.660 4.780 4.120 -0.000 0.000 0.286 192 V C 0.178 176.277 176.094 0.008 0.000 1.026 192 V CA -0.646 61.661 62.300 0.011 0.000 0.868 192 V CB 1.251 33.093 31.823 0.033 0.000 0.982 192 V HN 0.805 nan 8.190 nan 0.000 0.443 193 V N 1.401 121.317 119.914 0.002 0.000 3.074 193 V HA 0.667 4.787 4.120 -0.000 0.000 0.314 193 V C 0.445 176.541 176.094 0.004 0.000 1.117 193 V CA -0.549 61.751 62.300 -0.000 0.000 1.014 193 V CB 2.131 33.945 31.823 -0.015 0.000 1.057 193 V HN 0.752 nan 8.190 nan 0.000 0.438 194 D N -0.404 119.999 120.400 0.005 0.000 2.333 194 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 194 D C 0.707 177.009 176.300 0.003 0.000 0.984 194 D CA 0.618 54.623 54.000 0.010 0.000 0.873 194 D CB -0.141 40.668 40.800 0.014 0.000 0.935 194 D HN 0.621 nan 8.370 nan 0.000 0.521 195 D N 0.274 120.669 120.400 -0.007 0.000 2.688 195 D HA 0.294 4.934 4.640 -0.000 0.000 0.228 195 D C 1.399 177.686 176.300 -0.022 0.000 1.116 195 D CA 0.000 53.993 54.000 -0.012 0.000 1.023 195 D CB 0.190 40.977 40.800 -0.022 0.000 1.100 195 D HN 0.170 nan 8.370 nan 0.000 0.487 196 A N 2.354 125.169 122.820 -0.010 0.000 1.940 196 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 196 A C 1.827 179.405 177.584 -0.010 0.000 1.176 196 A CA 1.411 53.441 52.037 -0.012 0.000 0.631 196 A CB -0.101 18.897 19.000 -0.003 0.000 0.814 196 A HN 0.365 nan 8.150 nan 0.000 0.446 197 D N -0.699 119.707 120.400 0.010 0.000 2.117 197 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 197 D C 2.033 178.350 176.300 0.028 0.000 0.982 197 D CA 1.844 55.870 54.000 0.043 0.000 0.828 197 D CB -0.751 40.097 40.800 0.080 0.000 0.967 197 D HN 0.411 nan 8.370 nan 0.000 0.464 198 T N 0.462 115.008 114.554 -0.014 0.000 2.821 198 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 198 T C 2.244 176.838 174.700 -0.176 0.000 1.046 198 T CA 0.553 62.596 62.100 -0.096 0.000 1.139 198 T CB -0.265 68.498 68.868 -0.176 0.000 0.871 198 T HN -0.035 nan 8.240 nan 0.000 0.454 199 V N 1.517 121.350 119.914 -0.136 0.000 2.261 199 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 199 V C 2.557 178.600 176.094 -0.084 0.000 1.047 199 V CA 2.029 64.255 62.300 -0.122 0.000 1.015 199 V CB -0.580 31.195 31.823 -0.081 0.000 0.642 199 V HN 0.546 nan 8.190 nan 0.000 0.446 200 E N -0.213 119.955 120.200 -0.054 0.000 2.077 200 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 200 E C 2.173 178.736 176.600 -0.061 0.000 0.989 200 E CA 1.468 57.842 56.400 -0.043 0.000 0.800 200 E CB -0.156 29.531 29.700 -0.023 0.000 0.746 200 E HN 0.411 nan 8.360 nan 0.000 0.452 201 L N 0.723 121.913 121.223 -0.055 0.000 2.083 201 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 201 L C 2.263 179.091 176.870 -0.070 0.000 1.083 201 L CA 1.504 56.295 54.840 -0.081 0.000 0.752 201 L CB -0.692 41.354 42.059 -0.022 0.000 0.899 201 L HN 0.337 nan 8.230 nan 0.000 0.433 202 C N -0.254 119.014 119.300 -0.054 0.000 2.413 202 C HA -0.127 4.333 4.460 -0.000 0.000 0.276 202 C C 2.775 177.741 174.990 -0.040 0.000 1.236 202 C CA 0.906 59.913 59.018 -0.019 0.000 1.735 202 C CB -1.902 25.797 27.740 -0.067 0.000 2.031 202 C HN 0.747 nan 8.230 nan 0.000 0.474 203 G N -0.195 108.568 108.800 -0.061 0.000 2.448 203 G HA2 0.014 3.974 3.960 -0.000 0.000 0.219 203 G HA3 0.014 3.974 3.960 -0.000 0.000 0.219 203 G C 1.762 176.608 174.900 -0.091 0.000 1.127 203 G CA 1.091 46.152 45.100 -0.064 0.000 0.766 203 G HN 0.641 nan 8.290 nan 0.000 0.552 204 A N 0.585 123.331 122.820 -0.122 0.000 1.855 204 A HA 0.241 4.561 4.320 -0.000 0.000 0.213 204 A C 2.353 179.807 177.584 -0.217 0.000 1.195 204 A CA 0.910 52.839 52.037 -0.178 0.000 0.610 204 A CB -0.375 18.489 19.000 -0.228 0.000 0.837 204 A HN 0.297 nan 8.150 nan 0.000 0.444 205 L N 0.025 121.111 121.223 -0.228 0.000 2.201 205 L HA -0.177 4.162 4.340 -0.000 0.000 0.212 205 L C 2.458 179.227 176.870 -0.169 0.000 1.105 205 L CA 1.625 56.288 54.840 -0.294 0.000 0.775 205 L CB -0.464 41.450 42.059 -0.241 0.000 0.913 205 L HN 0.529 nan 8.230 nan 0.000 0.440 206 K N -0.523 119.830 120.400 -0.078 0.000 2.209 206 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 206 K C 1.553 178.114 176.600 -0.064 0.000 1.048 206 K CA 1.376 57.646 56.287 -0.027 0.000 0.940 206 K CB -0.560 31.934 32.500 -0.010 0.000 0.729 206 K HN 0.159 nan 8.250 nan 0.000 0.451 207 N N 0.822 119.456 118.700 -0.110 0.000 2.381 207 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 207 N C 1.608 177.032 175.510 -0.143 0.000 1.025 207 N CA 1.225 54.202 53.050 -0.122 0.000 0.888 207 N CB -0.128 38.284 38.487 -0.125 0.000 0.965 207 N HN 0.329 nan 8.380 nan 0.000 0.438 208 I N 0.329 120.795 120.570 -0.174 0.000 2.202 208 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 208 I C 1.992 178.068 176.117 -0.068 0.000 1.091 208 I CA 0.854 62.053 61.300 -0.169 0.000 1.368 208 I CB -0.306 37.486 38.000 -0.346 0.000 1.058 208 I HN -0.104 nan 8.210 nan 0.000 0.410 209 V N 1.171 121.089 119.914 0.007 0.000 2.427 209 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 209 V C 2.736 178.801 176.094 -0.048 0.000 1.051 209 V CA 1.789 64.118 62.300 0.048 0.000 1.048 209 V CB -1.138 30.744 31.823 0.097 0.000 0.666 209 V HN 0.479 nan 8.190 nan 0.000 0.456 210 A N 0.061 122.831 122.820 -0.084 0.000 1.933 210 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 210 A C 2.404 179.859 177.584 -0.214 0.000 1.175 210 A CA 2.049 54.011 52.037 -0.126 0.000 0.628 210 A CB -0.646 18.288 19.000 -0.109 0.000 0.814 210 A HN 0.349 nan 8.150 nan 0.000 0.444 211 V N -0.088 119.656 119.914 -0.283 0.000 2.295 211 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 211 V C 2.836 178.472 176.094 -0.764 0.000 1.049 211 V CA 1.969 63.945 62.300 -0.540 0.000 1.024 211 V CB -1.514 29.985 31.823 -0.539 0.000 0.648 211 V HN 0.604 nan 8.190 nan 0.000 0.447 212 G N -0.341 108.215 108.800 -0.407 0.000 2.440 212 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 212 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 212 G C 1.780 176.624 174.900 -0.094 0.000 1.154 212 G CA 1.131 46.131 45.100 -0.166 0.000 0.767 212 G HN 0.614 nan 8.290 nan 0.000 0.552 213 A N 0.856 123.602 122.820 -0.122 0.000 1.902 213 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 213 A C 2.719 180.238 177.584 -0.108 0.000 1.181 213 A CA 2.148 54.121 52.037 -0.107 0.000 0.623 213 A CB -1.079 17.837 19.000 -0.141 0.000 0.818 213 A HN 0.559 nan 8.150 nan 0.000 0.443 214 G N -1.411 107.292 108.800 -0.162 0.000 2.422 214 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.218 214 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.218 214 G C 1.477 176.406 174.900 0.049 0.000 1.146 214 G CA 0.884 45.922 45.100 -0.104 0.000 0.769 214 G HN 0.530 nan 8.290 nan 0.000 0.547 215 F N 0.478 120.428 119.950 -0.000 0.000 2.102 215 F HA -0.160 4.366 4.527 -0.000 0.000 0.298 215 F C 3.013 178.818 175.800 0.009 0.000 1.105 215 F CA 0.563 58.579 58.000 0.027 0.000 1.239 215 F CB -0.259 38.762 39.000 0.034 0.000 0.991 215 F HN 0.156 nan 8.300 nan 0.000 0.474 216 C N 0.013 119.425 119.300 0.186 0.000 2.422 216 C HA -0.163 4.296 4.460 -0.000 0.000 0.279 216 C C 2.303 177.322 174.990 0.049 0.000 1.305 216 C CA 0.666 59.738 59.018 0.090 0.000 1.757 216 C CB -0.947 26.821 27.740 0.048 0.000 1.962 216 C HN 0.452 nan 8.230 nan 0.000 0.499 217 D N 0.796 121.214 120.400 0.030 0.000 2.117 217 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 217 D C 2.344 178.667 176.300 0.038 0.000 0.987 217 D CA 1.736 55.743 54.000 0.012 0.000 0.829 217 D CB -0.818 39.971 40.800 -0.018 0.000 0.961 217 D HN 0.552 nan 8.370 nan 0.000 0.460 218 G N 0.706 109.551 108.800 0.074 0.000 2.442 218 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 218 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 218 G C 1.503 176.427 174.900 0.039 0.000 1.141 218 G CA 0.268 45.410 45.100 0.071 0.000 0.763 218 G HN 0.297 nan 8.290 nan 0.000 0.554 219 L N 0.033 121.281 121.223 0.042 0.000 2.612 219 L HA 0.207 4.547 4.340 -0.000 0.000 0.230 219 L C 0.691 177.570 176.870 0.016 0.000 1.140 219 L CA -0.314 54.538 54.840 0.020 0.000 0.896 219 L CB -0.032 42.041 42.059 0.022 0.000 1.065 219 L HN 0.136 nan 8.230 nan 0.000 0.447 220 R N -1.737 118.774 120.500 0.018 0.000 3.336 220 R HA -0.214 4.126 4.340 -0.000 0.000 0.260 220 R C 0.872 177.181 176.300 0.015 0.000 1.032 220 R CA 0.646 56.755 56.100 0.015 0.000 0.693 220 R CB -3.005 27.301 30.300 0.011 0.000 1.134 220 R HN 0.393 nan 8.270 nan 0.000 0.433 221 C N -0.445 118.864 119.300 0.015 0.000 2.485 221 C HA 0.213 4.673 4.460 -0.000 0.000 0.277 221 C C 1.702 176.701 174.990 0.016 0.000 1.376 221 C CA 1.085 60.112 59.018 0.015 0.000 1.759 221 C CB -0.764 26.985 27.740 0.016 0.000 1.970 221 C HN 1.027 nan 8.230 nan 0.000 0.509 222 G N 0.497 109.307 108.800 0.016 0.000 2.685 222 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.387 222 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.387 222 G C -0.102 174.819 174.900 0.036 0.000 1.324 222 G CA 0.096 45.213 45.100 0.029 0.000 0.878 222 G HN 0.186 nan 8.290 nan 0.000 0.527 223 D N 0.116 120.556 120.400 0.067 0.000 2.149 223 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 223 D C 2.344 178.693 176.300 0.082 0.000 0.972 223 D CA 1.252 55.318 54.000 0.109 0.000 0.835 223 D CB -0.094 40.790 40.800 0.139 0.000 0.966 223 D HN 0.333 nan 8.370 nan 0.000 0.476 224 N N 0.335 119.068 118.700 0.055 0.000 2.104 224 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 224 N C 1.792 177.322 175.510 0.033 0.000 1.024 224 N CA 1.123 54.198 53.050 0.042 0.000 0.853 224 N CB -0.642 37.863 38.487 0.030 0.000 1.008 224 N HN 0.163 nan 8.380 nan 0.000 0.424 225 T N 0.839 115.409 114.554 0.026 0.000 2.812 225 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 225 T C 1.871 176.577 174.700 0.009 0.000 1.042 225 T CA 1.016 63.126 62.100 0.017 0.000 1.140 225 T CB 0.027 68.904 68.868 0.014 0.000 0.870 225 T HN 0.310 nan 8.240 nan 0.000 0.445 226 K N 1.231 121.630 120.400 -0.003 0.000 2.057 226 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 226 K C 2.508 179.112 176.600 0.006 0.000 1.049 226 K CA 1.195 57.458 56.287 -0.040 0.000 0.931 226 K CB -0.341 32.072 32.500 -0.145 0.000 0.714 226 K HN 0.258 nan 8.250 nan 0.000 0.440 227 A N 1.125 123.978 122.820 0.056 0.000 1.908 227 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 227 A C 2.344 179.951 177.584 0.038 0.000 1.181 227 A CA 2.003 54.082 52.037 0.071 0.000 0.627 227 A CB -0.891 18.156 19.000 0.077 0.000 0.818 227 A HN 0.510 nan 8.150 nan 0.000 0.445 228 A N -0.713 122.123 122.820 0.025 0.000 1.902 228 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 228 A C 2.247 179.836 177.584 0.008 0.000 1.181 228 A CA 1.822 53.867 52.037 0.013 0.000 0.623 228 A CB -0.882 18.124 19.000 0.010 0.000 0.818 228 A HN 0.391 nan 8.150 nan 0.000 0.443 229 V N 0.140 120.059 119.914 0.009 0.000 2.307 229 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 229 V C 2.425 178.526 176.094 0.012 0.000 1.045 229 V CA 1.983 64.289 62.300 0.009 0.000 1.024 229 V CB -0.665 31.161 31.823 0.004 0.000 0.651 229 V HN 0.576 nan 8.190 nan 0.000 0.449 230 I N -0.271 120.310 120.570 0.018 0.000 2.163 230 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 230 I C 2.769 178.903 176.117 0.029 0.000 1.085 230 I CA 1.917 63.237 61.300 0.033 0.000 1.347 230 I CB -0.478 37.557 38.000 0.058 0.000 1.044 230 I HN 0.238 nan 8.210 nan 0.000 0.408 231 R N 1.383 121.894 120.500 0.019 0.000 2.066 231 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 231 R C 2.369 178.655 176.300 -0.023 0.000 1.131 231 R CA 1.505 57.607 56.100 0.003 0.000 0.955 231 R CB -0.351 29.951 30.300 0.003 0.000 0.851 231 R HN 0.309 nan 8.270 nan 0.000 0.432 232 L N 0.077 121.282 121.223 -0.030 0.000 2.083 232 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 232 L C 2.645 179.461 176.870 -0.089 0.000 1.083 232 L CA 1.494 56.296 54.840 -0.064 0.000 0.752 232 L CB -0.749 41.277 42.059 -0.055 0.000 0.899 232 L HN 0.431 nan 8.230 nan 0.000 0.433 233 G N 0.123 108.899 108.800 -0.040 0.000 2.446 233 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 233 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 233 G C 1.562 176.467 174.900 0.009 0.000 1.168 233 G CA 0.829 45.924 45.100 -0.008 0.000 0.771 233 G HN 0.220 nan 8.290 nan 0.000 0.551 234 L N 0.603 121.837 121.223 0.017 0.000 2.042 234 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 234 L C 2.752 179.582 176.870 -0.066 0.000 1.076 234 L CA 1.727 56.578 54.840 0.019 0.000 0.749 234 L CB -0.385 41.686 42.059 0.021 0.000 0.893 234 L HN 0.133 nan 8.230 nan 0.000 0.432 235 M N -0.955 118.583 119.600 -0.103 0.000 2.117 235 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 235 M C 2.153 178.355 176.300 -0.165 0.000 1.065 235 M CA 1.586 56.794 55.300 -0.153 0.000 1.114 235 M CB -1.238 31.272 32.600 -0.150 0.000 1.361 235 M HN 0.383 nan 8.290 nan 0.000 0.408 236 E N 0.019 120.095 120.200 -0.206 0.000 2.150 236 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 236 E C 2.087 178.757 176.600 0.117 0.000 0.985 236 E CA 0.984 57.229 56.400 -0.258 0.000 0.814 236 E CB -0.143 29.056 29.700 -0.835 0.000 0.752 236 E HN 0.493 nan 8.360 nan 0.000 0.466 237 M N 0.273 119.984 119.600 0.184 0.000 2.086 237 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 237 M C 2.267 178.720 176.300 0.256 0.000 1.067 237 M CA 1.478 56.997 55.300 0.365 0.000 1.116 237 M CB -0.258 32.536 32.600 0.324 0.000 1.348 237 M HN 0.107 nan 8.290 nan 0.000 0.407 238 I N -0.089 120.403 120.570 -0.131 0.000 2.252 238 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 238 I C 2.691 178.797 176.117 -0.019 0.000 1.102 238 I CA 1.233 62.269 61.300 -0.440 0.000 1.385 238 I CB -0.575 37.005 38.000 -0.700 0.000 1.064 238 I HN 0.251 nan 8.210 nan 0.000 0.414 239 A N 0.433 123.292 122.820 0.065 0.000 1.933 239 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 239 A C 2.247 180.071 177.584 0.401 0.000 1.175 239 A CA 1.362 53.498 52.037 0.166 0.000 0.628 239 A CB -0.960 18.049 19.000 0.015 0.000 0.814 239 A HN 0.429 nan 8.150 nan 0.000 0.444 240 F N 0.864 121.064 119.950 0.415 0.000 2.102 240 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 240 F C 2.587 178.527 175.800 0.234 0.000 1.105 240 F CA 1.360 59.535 58.000 0.292 0.000 1.239 240 F CB -0.359 38.800 39.000 0.265 0.000 0.991 240 F HN 0.255 nan 8.300 nan 0.000 0.474 241 A N 0.781 123.872 122.820 0.450 0.000 1.908 241 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 241 A C 2.297 180.025 177.584 0.239 0.000 1.181 241 A CA 1.647 53.917 52.037 0.388 0.000 0.627 241 A CB -0.734 18.591 19.000 0.543 0.000 0.818 241 A HN 0.393 nan 8.150 nan 0.000 0.445 242 R N -0.701 119.910 120.500 0.185 0.000 2.159 242 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 242 R C 1.842 178.174 176.300 0.053 0.000 1.131 242 R CA 1.565 57.731 56.100 0.110 0.000 0.982 242 R CB -0.553 29.796 30.300 0.081 0.000 0.868 242 R HN 0.648 nan 8.270 nan 0.000 0.453 243 I N -0.949 119.626 120.570 0.008 0.000 2.368 243 I HA -0.161 4.009 4.170 -0.000 0.000 0.238 243 I C 2.158 178.217 176.117 -0.096 0.000 1.076 243 I CA 0.515 61.772 61.300 -0.072 0.000 1.397 243 I CB -0.339 37.572 38.000 -0.147 0.000 1.141 243 I HN -0.060 nan 8.210 nan 0.000 0.430 244 F N 1.710 121.444 119.950 -0.361 0.000 2.202 244 F HA -0.136 4.391 4.527 -0.000 0.000 0.301 244 F C 1.427 177.168 175.800 -0.098 0.000 1.082 244 F CA 0.370 58.202 58.000 -0.281 0.000 1.313 244 F CB 0.017 38.795 39.000 -0.370 0.000 1.024 244 F HN 0.056 nan 8.300 nan 0.000 0.495 245 C N 1.909 121.284 119.300 0.125 0.000 2.539 245 C HA 0.283 4.743 4.460 -0.000 0.000 0.392 245 C C 0.075 175.053 174.990 -0.021 0.000 1.269 245 C CA -0.915 58.157 59.018 0.089 0.000 2.250 245 C CB 0.673 28.521 27.740 0.179 0.000 2.584 245 C HN 0.101 nan 8.230 nan 0.000 0.589 246 K N 2.522 122.895 120.400 -0.045 0.000 2.349 246 K HA 0.545 4.865 4.320 -0.000 0.000 0.288 246 K C 0.726 177.321 176.600 -0.009 0.000 1.058 246 K CA 0.424 56.682 56.287 -0.048 0.000 0.953 246 K CB 0.271 32.735 32.500 -0.060 0.000 0.997 246 K HN 1.566 nan 8.250 nan 0.000 0.477 247 G N 0.769 109.565 108.800 -0.007 0.000 2.752 247 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.234 247 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.234 247 G C 0.161 175.078 174.900 0.028 0.000 1.367 247 G CA -0.273 44.831 45.100 0.008 0.000 0.879 247 G HN 1.198 nan 8.290 nan 0.000 0.563 248 Q N -1.916 117.903 119.800 0.031 0.000 2.469 248 Q HA 0.509 4.849 4.340 -0.000 0.000 0.279 248 Q C 0.416 176.458 176.000 0.070 0.000 1.097 248 Q CA 0.857 56.689 55.803 0.047 0.000 0.951 248 Q CB 0.857 29.619 28.738 0.040 0.000 1.297 248 Q HN 2.164 nan 8.270 nan 0.000 0.465 249 V N 1.362 121.336 119.914 0.098 0.000 2.567 249 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 249 V C -0.364 175.837 176.094 0.178 0.000 1.047 249 V CA -0.465 61.926 62.300 0.153 0.000 0.880 249 V CB 1.988 33.943 31.823 0.221 0.000 1.009 249 V HN 0.983 nan 8.190 nan 0.000 0.429 250 S N 2.661 118.461 115.700 0.167 0.000 2.541 250 S HA 0.311 4.781 4.470 -0.000 0.000 0.283 250 S C 1.372 176.139 174.600 0.280 0.000 1.196 250 S CA -0.035 58.261 58.200 0.161 0.000 1.062 250 S CB 1.606 64.864 63.200 0.096 0.000 1.009 250 S HN 0.830 nan 8.310 nan 0.000 0.502 251 T N 4.408 119.103 114.554 0.234 0.000 2.803 251 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 251 T C 2.079 176.959 174.700 0.301 0.000 1.052 251 T CA 1.427 63.696 62.100 0.280 0.000 1.136 251 T CB -0.538 68.393 68.868 0.106 0.000 0.864 251 T HN 0.762 nan 8.240 nan 0.000 0.467 252 A N 1.585 124.508 122.820 0.172 0.000 1.927 252 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 252 A C 2.541 180.178 177.584 0.090 0.000 1.185 252 A CA 2.257 54.360 52.037 0.110 0.000 0.639 252 A CB -1.368 17.672 19.000 0.067 0.000 0.820 252 A HN 0.488 nan 8.150 nan 0.000 0.451 253 T N -0.779 113.806 114.554 0.052 0.000 2.867 253 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 253 T C 1.297 175.901 174.700 -0.159 0.000 1.057 253 T CA 1.447 63.481 62.100 -0.109 0.000 1.136 253 T CB -0.422 68.287 68.868 -0.264 0.000 0.874 253 T HN 0.481 nan 8.240 nan 0.000 0.466 254 F N 0.732 120.701 119.950 0.031 0.000 2.558 254 F HA 0.240 4.767 4.527 -0.000 0.000 0.298 254 F C 1.680 177.495 175.800 0.025 0.000 1.119 254 F CA 0.429 58.448 58.000 0.032 0.000 1.451 254 F CB -0.447 38.577 39.000 0.039 0.000 1.091 254 F HN 0.101 nan 8.300 nan 0.000 0.563 255 L N -0.879 120.444 121.223 0.166 0.000 2.592 255 L HA 0.084 4.424 4.340 -0.000 0.000 0.227 255 L C 0.909 177.810 176.870 0.053 0.000 1.127 255 L CA 0.029 54.928 54.840 0.099 0.000 0.884 255 L CB -0.376 41.734 42.059 0.085 0.000 1.065 255 L HN -0.050 nan 8.230 nan 0.000 0.457 256 E N -0.107 120.108 120.200 0.025 0.000 2.376 256 E HA 0.017 4.367 4.350 -0.000 0.000 0.254 256 E C 1.073 177.671 176.600 -0.004 0.000 1.213 256 E CA 0.016 56.415 56.400 -0.002 0.000 0.945 256 E CB 0.964 30.645 29.700 -0.031 0.000 1.057 256 E HN -0.152 nan 8.360 nan 0.000 0.479 257 S N 0.369 116.058 115.700 -0.019 0.000 2.374 257 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 257 S C 2.065 176.650 174.600 -0.025 0.000 1.037 257 S CA 1.836 60.022 58.200 -0.024 0.000 1.024 257 S CB -0.491 62.677 63.200 -0.054 0.000 0.861 257 S HN 0.669 nan 8.310 nan 0.000 0.456 258 C N 0.482 119.759 119.300 -0.039 0.000 2.410 258 C HA 0.238 4.698 4.460 -0.000 0.000 0.281 258 C C 2.228 177.202 174.990 -0.025 0.000 1.318 258 C CA 0.154 59.145 59.018 -0.045 0.000 1.776 258 C CB -1.949 25.749 27.740 -0.070 0.000 1.942 258 C HN 0.558 nan 8.230 nan 0.000 0.508 259 G N 0.005 108.804 108.800 -0.001 0.000 2.756 259 G HA2 0.215 4.175 3.960 -0.000 0.000 0.203 259 G HA3 0.215 4.175 3.960 -0.000 0.000 0.203 259 G C 1.380 176.332 174.900 0.087 0.000 2.015 259 G CA 0.640 45.784 45.100 0.073 0.000 0.835 259 G HN 0.375 nan 8.290 nan 0.000 0.648 260 V N 1.510 121.484 119.914 0.101 0.000 2.392 260 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 260 V C 3.091 179.221 176.094 0.059 0.000 1.059 260 V CA 2.952 65.303 62.300 0.084 0.000 1.051 260 V CB -0.741 31.129 31.823 0.079 0.000 0.658 260 V HN 0.550 nan 8.190 nan 0.000 0.455 261 A N -0.603 122.243 122.820 0.043 0.000 1.855 261 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 261 A C 2.111 179.707 177.584 0.020 0.000 1.191 261 A CA 1.895 53.950 52.037 0.030 0.000 0.613 261 A CB -0.912 18.099 19.000 0.018 0.000 0.829 261 A HN 0.615 nan 8.150 nan 0.000 0.442 262 D N -0.664 119.740 120.400 0.006 0.000 2.178 262 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 262 D C 1.730 178.033 176.300 0.005 0.000 0.980 262 D CA 0.822 54.814 54.000 -0.013 0.000 0.842 262 D CB -0.180 40.601 40.800 -0.032 0.000 0.948 262 D HN 0.206 nan 8.370 nan 0.000 0.472 263 L N 0.500 121.741 121.223 0.030 0.000 2.027 263 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 263 L C 2.284 179.192 176.870 0.062 0.000 1.074 263 L CA 1.271 56.136 54.840 0.043 0.000 0.745 263 L CB -0.632 41.465 42.059 0.064 0.000 0.898 263 L HN 0.096 nan 8.230 nan 0.000 0.433 264 I N -1.042 119.577 120.570 0.082 0.000 2.142 264 I HA -0.342 3.828 4.170 -0.000 0.000 0.240 264 I C 2.327 178.538 176.117 0.157 0.000 1.078 264 I CA 1.905 63.287 61.300 0.138 0.000 1.343 264 I CB -0.867 37.190 38.000 0.095 0.000 1.046 264 I HN 0.376 nan 8.210 nan 0.000 0.405 265 T N -2.082 112.518 114.554 0.078 0.000 2.821 265 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 265 T C 1.810 176.547 174.700 0.061 0.000 1.046 265 T CA 1.799 63.939 62.100 0.067 0.000 1.139 265 T CB -0.948 67.925 68.868 0.010 0.000 0.871 265 T HN 0.261 nan 8.240 nan 0.000 0.454 266 T N 1.336 115.902 114.554 0.021 0.000 2.746 266 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 266 T C 2.140 176.835 174.700 -0.009 0.000 1.039 266 T CA 1.305 63.397 62.100 -0.013 0.000 1.142 266 T CB -0.839 68.005 68.868 -0.040 0.000 0.866 266 T HN 0.492 nan 8.240 nan 0.000 0.444 267 C N 0.039 119.343 119.300 0.007 0.000 2.472 267 C HA 0.136 4.596 4.460 -0.000 0.000 0.278 267 C C 2.009 176.905 174.990 -0.157 0.000 1.447 267 C CA -0.182 58.793 59.018 -0.072 0.000 1.773 267 C CB -1.456 26.239 27.740 -0.076 0.000 1.793 267 C HN 0.563 nan 8.230 nan 0.000 0.544 268 Y N -0.566 119.725 120.300 -0.016 0.000 2.559 268 Y HA 0.262 4.811 4.550 -0.000 0.000 0.279 268 Y C 2.370 178.264 175.900 -0.009 0.000 1.117 268 Y CA 1.128 59.224 58.100 -0.007 0.000 1.263 268 Y CB 0.086 38.545 38.460 -0.001 0.000 1.230 268 Y HN 0.219 nan 8.280 nan 0.000 0.528 269 G N -0.612 108.261 108.800 0.122 0.000 3.829 269 G HA2 0.319 4.279 3.960 -0.000 0.000 0.279 269 G HA3 0.319 4.279 3.960 -0.000 0.000 0.279 269 G C 0.411 175.322 174.900 0.019 0.000 1.008 269 G CA 0.235 45.375 45.100 0.066 0.000 0.840 269 G HN 0.330 nan 8.290 nan 0.000 0.474 270 G N -0.184 108.615 108.800 -0.003 0.000 2.528 270 G HA2 0.435 4.395 3.960 -0.000 0.000 0.289 270 G HA3 0.435 4.395 3.960 -0.000 0.000 0.289 270 G C 0.715 175.599 174.900 -0.028 0.000 1.192 270 G CA -0.657 44.426 45.100 -0.029 0.000 0.921 270 G HN 0.203 nan 8.290 nan 0.000 0.512 271 R N -0.202 120.280 120.500 -0.029 0.000 2.093 271 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 271 R C 2.293 178.571 176.300 -0.037 0.000 1.101 271 R CA 0.791 56.880 56.100 -0.019 0.000 0.979 271 R CB -0.118 30.180 30.300 -0.003 0.000 0.877 271 R HN 0.472 nan 8.270 nan 0.000 0.441 272 N N 1.048 119.711 118.700 -0.061 0.000 2.061 272 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 272 N C 1.777 177.216 175.510 -0.117 0.000 1.030 272 N CA 1.149 54.142 53.050 -0.096 0.000 0.856 272 N CB -0.200 38.217 38.487 -0.117 0.000 1.023 272 N HN 0.227 nan 8.380 nan 0.000 0.424 273 R N 1.504 121.941 120.500 -0.105 0.000 2.091 273 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 273 R C 2.272 178.531 176.300 -0.068 0.000 1.136 273 R CA 1.402 57.436 56.100 -0.111 0.000 0.959 273 R CB -0.125 30.119 30.300 -0.092 0.000 0.856 273 R HN 0.211 nan 8.270 nan 0.000 0.437 274 R N -0.062 120.416 120.500 -0.036 0.000 2.073 274 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 274 R C 2.064 178.373 176.300 0.014 0.000 1.120 274 R CA 1.412 57.510 56.100 -0.005 0.000 0.967 274 R CB -0.157 30.146 30.300 0.005 0.000 0.862 274 R HN 0.097 nan 8.270 nan 0.000 0.436 275 V N 1.271 121.187 119.914 0.004 0.000 2.427 275 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 275 V C 2.508 178.648 176.094 0.077 0.000 1.051 275 V CA 1.767 64.087 62.300 0.034 0.000 1.048 275 V CB -0.611 31.217 31.823 0.009 0.000 0.666 275 V HN 0.565 nan 8.190 nan 0.000 0.456 276 A N -0.154 122.666 122.820 0.001 0.000 1.877 276 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 276 A C 2.289 180.034 177.584 0.269 0.000 1.186 276 A CA 2.032 54.086 52.037 0.027 0.000 0.620 276 A CB -0.540 18.219 19.000 -0.403 0.000 0.822 276 A HN 0.622 nan 8.150 nan 0.000 0.443 277 E N -0.082 120.198 120.200 0.134 0.000 2.085 277 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 277 E C 2.106 178.793 176.600 0.146 0.000 0.994 277 E CA 1.213 57.700 56.400 0.144 0.000 0.801 277 E CB -0.286 29.452 29.700 0.064 0.000 0.743 277 E HN 0.533 nan 8.360 nan 0.000 0.453 278 A N 0.459 123.355 122.820 0.126 0.000 1.933 278 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 278 A C 1.995 179.656 177.584 0.128 0.000 1.175 278 A CA 1.303 53.401 52.037 0.101 0.000 0.628 278 A CB -0.882 18.167 19.000 0.083 0.000 0.814 278 A HN 0.532 nan 8.150 nan 0.000 0.444 279 F N 1.006 120.996 119.950 0.067 0.000 2.102 279 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 279 F C 2.473 178.283 175.800 0.017 0.000 1.105 279 F CA 1.400 59.436 58.000 0.060 0.000 1.239 279 F CB -0.354 38.737 39.000 0.153 0.000 0.991 279 F HN 0.234 nan 8.300 nan 0.000 0.474 280 A N 0.107 123.035 122.820 0.180 0.000 2.015 280 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 280 A C 2.227 179.757 177.584 -0.089 0.000 1.163 280 A CA 1.590 53.623 52.037 -0.006 0.000 0.646 280 A CB -0.522 18.556 19.000 0.130 0.000 0.806 280 A HN 0.506 nan 8.150 nan 0.000 0.448 281 R N -1.480 118.990 120.500 -0.049 0.000 2.225 281 R HA 0.026 4.366 4.340 -0.000 0.000 0.194 281 R C 2.081 178.329 176.300 -0.086 0.000 0.957 281 R CA 1.298 57.365 56.100 -0.055 0.000 1.042 281 R CB 0.007 30.299 30.300 -0.013 0.000 1.004 281 R HN 0.657 nan 8.270 nan 0.000 0.509 282 T N -3.975 110.514 114.554 -0.108 0.000 3.015 282 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 282 T C 1.471 176.070 174.700 -0.168 0.000 1.057 282 T CA 0.569 62.606 62.100 -0.106 0.000 1.066 282 T CB 0.821 69.652 68.868 -0.061 0.000 0.959 282 T HN 0.274 nan 8.240 nan 0.000 0.488 283 G N 1.973 110.592 108.800 -0.303 0.000 2.153 283 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 283 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 283 G C 0.028 174.756 174.900 -0.288 0.000 0.994 283 G CA 0.499 45.367 45.100 -0.387 0.000 0.698 283 G HN 0.691 nan 8.290 nan 0.000 0.521 284 K N 0.347 120.630 120.400 -0.194 0.000 2.117 284 K HA 0.529 4.848 4.320 -0.000 0.000 0.240 284 K C 1.214 177.834 176.600 0.034 0.000 1.031 284 K CA 0.210 56.460 56.287 -0.062 0.000 0.909 284 K CB 0.380 32.878 32.500 -0.004 0.000 1.097 284 K HN 0.335 nan 8.250 nan 0.000 0.492 285 T N -1.698 112.919 114.554 0.106 0.000 2.904 285 T HA 0.150 4.500 4.350 -0.000 0.000 0.290 285 T C 1.640 176.457 174.700 0.196 0.000 1.018 285 T CA -0.832 61.386 62.100 0.196 0.000 1.075 285 T CB 0.464 69.390 68.868 0.097 0.000 0.986 285 T HN 0.290 nan 8.240 nan 0.000 0.523 286 I N 1.052 121.699 120.570 0.129 0.000 2.091 286 I HA -0.181 3.989 4.170 -0.000 0.000 0.239 286 I C 2.652 178.784 176.117 0.025 0.000 1.061 286 I CA 1.854 63.159 61.300 0.009 0.000 1.317 286 I CB -1.362 36.531 38.000 -0.179 0.000 1.031 286 I HN 0.953 nan 8.210 nan 0.000 0.401 287 E N 0.902 121.114 120.200 0.020 0.000 2.086 287 E HA -0.308 4.042 4.350 -0.000 0.000 0.200 287 E C 2.152 178.779 176.600 0.044 0.000 1.012 287 E CA 2.052 58.472 56.400 0.034 0.000 0.812 287 E CB -0.076 29.648 29.700 0.040 0.000 0.743 287 E HN 0.574 nan 8.360 nan 0.000 0.453 288 E N 0.083 120.314 120.200 0.050 0.000 2.072 288 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 288 E C 2.426 179.056 176.600 0.049 0.000 0.985 288 E CA 0.781 57.209 56.400 0.047 0.000 0.801 288 E CB -0.048 29.679 29.700 0.045 0.000 0.750 288 E HN 0.310 nan 8.360 nan 0.000 0.452 289 L N 0.786 122.046 121.223 0.063 0.000 2.093 289 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 289 L C 2.695 179.595 176.870 0.050 0.000 1.085 289 L CA 1.356 56.234 54.840 0.063 0.000 0.755 289 L CB -0.401 41.714 42.059 0.094 0.000 0.904 289 L HN 0.278 nan 8.230 nan 0.000 0.435 290 E N 0.698 120.925 120.200 0.045 0.000 2.058 290 E HA -0.315 4.034 4.350 -0.000 0.000 0.194 290 E C 2.229 178.858 176.600 0.049 0.000 0.997 290 E CA 1.675 58.100 56.400 0.042 0.000 0.801 290 E CB 0.060 29.782 29.700 0.036 0.000 0.746 290 E HN 0.315 nan 8.360 nan 0.000 0.450 291 K N 0.330 120.759 120.400 0.048 0.000 2.025 291 K HA -0.172 4.147 4.320 -0.000 0.000 0.207 291 K C 1.902 178.527 176.600 0.042 0.000 1.049 291 K CA 1.686 58.003 56.287 0.050 0.000 0.933 291 K CB 0.034 32.562 32.500 0.047 0.000 0.714 291 K HN 0.125 nan 8.250 nan 0.000 0.438 292 E N -0.175 120.047 120.200 0.037 0.000 2.208 292 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 292 E C 1.921 178.537 176.600 0.028 0.000 0.988 292 E CA 1.116 57.534 56.400 0.029 0.000 0.828 292 E CB 0.097 29.813 29.700 0.027 0.000 0.763 292 E HN 0.386 nan 8.360 nan 0.000 0.478 293 M N -0.304 119.316 119.600 0.034 0.000 2.545 293 M HA 0.092 4.572 4.480 -0.000 0.000 0.264 293 M C 1.517 177.837 176.300 0.034 0.000 1.155 293 M CA 0.641 55.960 55.300 0.032 0.000 1.162 293 M CB 0.561 33.181 32.600 0.034 0.000 1.330 293 M HN 0.027 nan 8.290 nan 0.000 0.479 294 L N -0.304 120.946 121.223 0.044 0.000 2.728 294 L HA 0.215 4.555 4.340 -0.000 0.000 0.238 294 L C 0.236 177.145 176.870 0.065 0.000 1.143 294 L CA -0.316 54.558 54.840 0.057 0.000 0.937 294 L CB -0.198 41.901 42.059 0.067 0.000 1.225 294 L HN 0.328 nan 8.230 nan 0.000 0.507 295 N N 1.956 120.681 118.700 0.042 0.000 2.699 295 N HA -0.231 4.509 4.740 -0.000 0.000 0.256 295 N C 0.968 176.507 175.510 0.049 0.000 0.993 295 N CA 1.052 54.111 53.050 0.014 0.000 0.759 295 N CB -0.920 37.543 38.487 -0.039 0.000 0.906 295 N HN 0.651 nan 8.380 nan 0.000 0.541 296 G N -1.445 107.432 108.800 0.129 0.000 2.195 296 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.246 296 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.246 296 G C 0.081 175.176 174.900 0.324 0.000 0.984 296 G CA 0.514 45.766 45.100 0.253 0.000 0.633 296 G HN 0.655 nan 8.290 nan 0.000 0.525 297 Q N -0.223 119.735 119.800 0.264 0.000 2.382 297 Q HA 0.618 4.958 4.340 -0.000 0.000 0.229 297 Q C -0.309 175.772 176.000 0.135 0.000 1.006 297 Q CA 0.033 55.964 55.803 0.213 0.000 0.916 297 Q CB 0.579 29.429 28.738 0.188 0.000 1.235 297 Q HN 0.060 nan 8.270 nan 0.000 0.512 298 K N 1.280 121.743 120.400 0.104 0.000 2.413 298 K HA 0.399 4.719 4.320 -0.000 0.000 0.257 298 K C -0.968 175.653 176.600 0.035 0.000 0.946 298 K CA -0.239 56.089 56.287 0.068 0.000 0.823 298 K CB 1.048 33.589 32.500 0.068 0.000 1.109 298 K HN 0.430 nan 8.250 nan 0.000 0.427 299 L N 2.097 123.329 121.223 0.016 0.000 2.472 299 L HA 0.212 4.551 4.340 -0.000 0.000 0.260 299 L C 0.910 177.772 176.870 -0.015 0.000 1.209 299 L CA -0.003 54.831 54.840 -0.009 0.000 0.817 299 L CB 0.739 42.784 42.059 -0.023 0.000 1.106 299 L HN 0.656 nan 8.230 nan 0.000 0.479 300 Q N -0.261 119.519 119.800 -0.033 0.000 2.123 300 Q HA 0.156 4.496 4.340 -0.000 0.000 0.244 300 Q C 1.413 177.373 176.000 -0.066 0.000 0.769 300 Q CA 0.682 56.463 55.803 -0.036 0.000 0.938 300 Q CB 0.635 29.351 28.738 -0.036 0.000 1.170 300 Q HN 0.790 nan 8.270 nan 0.000 0.469 301 G N 1.772 110.520 108.800 -0.087 0.000 2.491 301 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 301 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 301 G C -1.120 173.726 174.900 -0.091 0.000 1.180 301 G CA 1.036 46.065 45.100 -0.118 0.000 0.774 301 G HN 0.363 nan 8.290 nan 0.000 0.562 302 P HA -0.096 nan 4.420 nan 0.000 0.214 302 P C 1.870 179.283 177.300 0.188 0.000 1.162 302 P CA 1.545 64.675 63.100 0.050 0.000 0.879 302 P CB -0.136 31.544 31.700 -0.034 0.000 0.786 303 Q N -0.624 119.246 119.800 0.116 0.000 2.077 303 Q HA -0.182 4.157 4.340 -0.000 0.000 0.206 303 Q C 1.829 177.814 176.000 -0.025 0.000 0.989 303 Q CA 2.691 58.532 55.803 0.064 0.000 0.853 303 Q CB -0.765 27.997 28.738 0.041 0.000 0.907 303 Q HN 0.156 nan 8.270 nan 0.000 0.418 304 T N 0.347 114.851 114.554 -0.084 0.000 2.720 304 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 304 T C 1.975 176.553 174.700 -0.204 0.000 1.037 304 T CA 1.572 63.561 62.100 -0.186 0.000 1.144 304 T CB -0.467 68.255 68.868 -0.243 0.000 0.864 304 T HN 0.562 nan 8.240 nan 0.000 0.444 305 S N 2.038 117.667 115.700 -0.118 0.000 2.383 305 S HA -0.054 4.416 4.470 -0.000 0.000 0.229 305 S C 2.397 176.999 174.600 0.003 0.000 1.030 305 S CA 1.092 59.256 58.200 -0.061 0.000 1.002 305 S CB -0.611 62.644 63.200 0.093 0.000 0.829 305 S HN 0.519 nan 8.310 nan 0.000 0.467 306 A N 1.659 124.506 122.820 0.044 0.000 1.898 306 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 306 A C 2.135 179.604 177.584 -0.192 0.000 1.181 306 A CA 1.457 53.413 52.037 -0.134 0.000 0.620 306 A CB -0.715 18.153 19.000 -0.219 0.000 0.819 306 A HN 0.696 nan 8.150 nan 0.000 0.442 307 E N -0.453 119.660 120.200 -0.144 0.000 2.047 307 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 307 E C 1.964 178.487 176.600 -0.129 0.000 0.987 307 E CA 1.212 57.537 56.400 -0.126 0.000 0.799 307 E CB -0.247 29.377 29.700 -0.127 0.000 0.752 307 E HN 0.350 nan 8.360 nan 0.000 0.449 308 V N 0.763 120.553 119.914 -0.207 0.000 2.343 308 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 308 V C 2.043 178.071 176.094 -0.109 0.000 1.051 308 V CA 1.891 64.051 62.300 -0.233 0.000 1.036 308 V CB -0.525 30.962 31.823 -0.560 0.000 0.654 308 V HN 0.333 nan 8.190 nan 0.000 0.451 309 Y N 1.117 121.252 120.300 -0.274 0.000 2.165 309 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 309 Y C 2.723 178.467 175.900 -0.259 0.000 1.155 309 Y CA 1.997 59.914 58.100 -0.304 0.000 1.164 309 Y CB -0.203 37.849 38.460 -0.678 0.000 0.978 309 Y HN 0.068 nan 8.280 nan 0.000 0.513 310 R N 0.033 120.431 120.500 -0.170 0.000 2.081 310 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 310 R C 2.453 178.660 176.300 -0.156 0.000 1.131 310 R CA 1.934 57.932 56.100 -0.168 0.000 0.960 310 R CB -0.492 29.756 30.300 -0.086 0.000 0.856 310 R HN 0.496 nan 8.270 nan 0.000 0.436 311 I N 0.518 121.036 120.570 -0.086 0.000 2.439 311 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 311 I C 1.672 177.743 176.117 -0.076 0.000 1.139 311 I CA 0.987 62.265 61.300 -0.037 0.000 1.438 311 I CB 0.176 38.217 38.000 0.070 0.000 1.085 311 I HN 0.210 nan 8.210 nan 0.000 0.427 312 L N 0.519 121.674 121.223 -0.113 0.000 2.072 312 L HA -0.218 4.122 4.340 -0.000 0.000 0.205 312 L C 2.533 179.293 176.870 -0.183 0.000 1.079 312 L CA 1.240 55.991 54.840 -0.148 0.000 0.752 312 L CB -0.574 41.381 42.059 -0.173 0.000 0.906 312 L HN 0.192 nan 8.230 nan 0.000 0.436 313 K N 0.128 120.337 120.400 -0.318 0.000 2.032 313 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 313 K C 2.205 178.711 176.600 -0.156 0.000 1.048 313 K CA 1.596 57.705 56.287 -0.297 0.000 0.927 313 K CB -0.088 32.141 32.500 -0.452 0.000 0.712 313 K HN 0.237 nan 8.250 nan 0.000 0.441 314 Q N 0.221 119.942 119.800 -0.132 0.000 2.170 314 Q HA -0.150 4.189 4.340 -0.000 0.000 0.203 314 Q C 1.233 177.195 176.000 -0.063 0.000 0.976 314 Q CA 1.318 57.073 55.803 -0.080 0.000 0.858 314 Q CB 0.229 28.928 28.738 -0.065 0.000 0.907 314 Q HN 0.165 nan 8.270 nan 0.000 0.433 315 K N -1.015 119.344 120.400 -0.067 0.000 2.426 315 K HA 0.061 4.380 4.320 -0.000 0.000 0.193 315 K C 0.839 177.421 176.600 -0.029 0.000 1.028 315 K CA 0.791 57.049 56.287 -0.048 0.000 1.047 315 K CB 0.641 33.107 32.500 -0.057 0.000 0.821 315 K HN 0.403 nan 8.250 nan 0.000 0.513 316 G N 1.745 110.524 108.800 -0.035 0.000 2.160 316 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 316 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 316 G C 0.424 175.335 174.900 0.019 0.000 1.022 316 G CA 0.101 45.193 45.100 -0.014 0.000 0.741 316 G HN 0.317 nan 8.290 nan 0.000 0.508 317 L N -0.589 120.653 121.223 0.033 0.000 3.016 317 L HA 0.362 4.702 4.340 -0.000 0.000 0.267 317 L C 2.523 179.524 176.870 0.219 0.000 1.182 317 L CA -0.304 54.618 54.840 0.137 0.000 0.997 317 L CB 0.008 42.176 42.059 0.183 0.000 1.354 317 L HN 0.236 nan 8.230 nan 0.000 0.569 318 L N 0.196 121.481 121.223 0.103 0.000 2.043 318 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 318 L C 1.871 178.856 176.870 0.190 0.000 1.075 318 L CA 1.392 56.313 54.840 0.135 0.000 0.752 318 L CB -0.429 41.649 42.059 0.032 0.000 0.891 318 L HN 0.341 nan 8.230 nan 0.000 0.432 319 D N 0.149 120.625 120.400 0.126 0.000 2.265 319 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 319 D C 1.906 178.243 176.300 0.061 0.000 0.977 319 D CA 1.151 55.204 54.000 0.089 0.000 0.871 319 D CB -0.076 40.757 40.800 0.055 0.000 0.925 319 D HN 0.372 nan 8.370 nan 0.000 0.485 320 K N -0.679 119.773 120.400 0.086 0.000 2.444 320 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 320 K C -0.001 176.385 176.600 -0.357 0.000 1.024 320 K CA 0.101 56.324 56.287 -0.107 0.000 1.077 320 K CB 0.458 32.892 32.500 -0.110 0.000 0.833 320 K HN 0.101 nan 8.250 nan 0.000 0.517 321 F N 1.041 120.994 119.950 0.005 0.000 2.564 321 F HA 0.218 4.745 4.527 -0.000 0.000 0.329 321 F C -1.870 173.942 175.800 0.020 0.000 1.458 321 F CA -2.159 55.825 58.000 -0.025 0.000 1.117 321 F CB 1.262 40.302 39.000 0.066 0.000 1.383 321 F HN -0.123 nan 8.300 nan 0.000 0.571 322 P HA -0.188 nan 4.420 nan 0.000 0.217 322 P C 2.016 179.396 177.300 0.132 0.000 1.150 322 P CA 1.214 64.378 63.100 0.108 0.000 0.832 322 P CB 0.798 32.523 31.700 0.042 0.000 0.787 323 L N -1.390 119.878 121.223 0.074 0.000 2.005 323 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 323 L C 2.751 179.782 176.870 0.268 0.000 1.072 323 L CA 1.567 56.471 54.840 0.107 0.000 0.744 323 L CB -0.714 41.348 42.059 0.006 0.000 0.895 323 L HN -0.190 nan 8.230 nan 0.000 0.433 324 F N -0.375 119.680 119.950 0.174 0.000 2.126 324 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 324 F C 2.829 178.756 175.800 0.211 0.000 1.096 324 F CA 1.295 59.389 58.000 0.156 0.000 1.255 324 F CB -0.562 38.518 39.000 0.134 0.000 0.997 324 F HN 0.328 nan 8.300 nan 0.000 0.479 325 T N -1.060 113.766 114.554 0.453 0.000 2.857 325 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 325 T C 1.992 176.903 174.700 0.352 0.000 1.048 325 T CA 0.952 63.329 62.100 0.461 0.000 1.139 325 T CB -0.382 68.763 68.868 0.461 0.000 0.874 325 T HN 0.192 nan 8.240 nan 0.000 0.455 326 A N 1.070 124.052 122.820 0.271 0.000 1.908 326 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 326 A C 2.657 180.369 177.584 0.213 0.000 1.181 326 A CA 1.960 54.119 52.037 0.203 0.000 0.627 326 A CB -1.226 17.877 19.000 0.171 0.000 0.818 326 A HN 0.457 nan 8.150 nan 0.000 0.445 327 V N -1.413 118.656 119.914 0.258 0.000 2.343 327 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 327 V C 2.364 178.578 176.094 0.200 0.000 1.051 327 V CA 2.169 64.625 62.300 0.259 0.000 1.036 327 V CB -0.990 30.933 31.823 0.166 0.000 0.654 327 V HN 0.743 nan 8.190 nan 0.000 0.451 328 Y N 1.092 121.448 120.300 0.093 0.000 2.145 328 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 328 Y C 2.590 178.492 175.900 0.004 0.000 1.145 328 Y CA 1.968 60.096 58.100 0.046 0.000 1.148 328 Y CB -0.271 38.123 38.460 -0.110 0.000 0.981 328 Y HN 0.301 nan 8.280 nan 0.000 0.507 329 Q N -0.211 119.503 119.800 -0.144 0.000 2.172 329 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 329 Q C 2.247 178.140 176.000 -0.178 0.000 0.964 329 Q CA 1.702 57.372 55.803 -0.221 0.000 0.855 329 Q CB -0.046 28.691 28.738 -0.002 0.000 0.918 329 Q HN 0.566 nan 8.270 nan 0.000 0.444 330 I N -0.290 120.219 120.570 -0.101 0.000 2.353 330 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 330 I C 2.196 178.186 176.117 -0.211 0.000 1.119 330 I CA 0.566 61.790 61.300 -0.127 0.000 1.417 330 I CB -0.190 37.696 38.000 -0.189 0.000 1.078 330 I HN 0.269 nan 8.210 nan 0.000 0.421 331 C N -0.290 118.817 119.300 -0.322 0.000 2.453 331 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 331 C C 2.447 176.961 174.990 -0.793 0.000 1.262 331 C CA 0.879 59.484 59.018 -0.688 0.000 1.718 331 C CB -0.883 26.378 27.740 -0.799 0.000 2.031 331 C HN 0.491 nan 8.230 nan 0.000 0.480 332 Y N -0.750 119.275 120.300 -0.459 0.000 2.430 332 Y HA 0.179 4.728 4.550 -0.000 0.000 0.254 332 Y C 1.811 177.515 175.900 -0.327 0.000 1.088 332 Y CA 0.227 58.071 58.100 -0.427 0.000 1.267 332 Y CB 0.137 38.214 38.460 -0.638 0.000 1.204 332 Y HN 0.309 nan 8.280 nan 0.000 0.515 333 E N -0.440 119.631 120.200 -0.214 0.000 2.734 333 E HA 0.177 4.527 4.350 -0.000 0.000 0.211 333 E C 0.228 176.788 176.600 -0.065 0.000 0.991 333 E CA 0.182 56.514 56.400 -0.113 0.000 1.065 333 E CB 0.567 30.196 29.700 -0.119 0.000 1.047 333 E HN 0.124 nan 8.360 nan 0.000 0.470 334 S N 0.753 116.418 115.700 -0.059 0.000 3.270 334 S HA -0.269 4.201 4.470 -0.000 0.000 0.293 334 S C 0.613 175.189 174.600 -0.039 0.000 1.278 334 S CA 0.829 59.010 58.200 -0.031 0.000 1.038 334 S CB -1.297 61.890 63.200 -0.022 0.000 1.218 334 S HN 0.475 nan 8.310 nan 0.000 0.659 335 R N 1.981 122.452 120.500 -0.048 0.000 2.502 335 R HA 0.127 4.467 4.340 -0.000 0.000 0.292 335 R C -2.591 173.673 176.300 -0.060 0.000 0.998 335 R CA -1.119 54.957 56.100 -0.040 0.000 1.056 335 R CB 0.196 30.479 30.300 -0.029 0.000 0.939 335 R HN 0.040 nan 8.270 nan 0.000 0.411 336 P HA -0.132 nan 4.420 nan 0.000 0.265 336 P C 0.479 177.711 177.300 -0.113 0.000 1.187 336 P CA 0.066 63.116 63.100 -0.084 0.000 0.766 336 P CB 0.814 32.477 31.700 -0.062 0.000 0.820 337 V N 2.936 122.749 119.914 -0.168 0.000 2.626 337 V HA -0.260 3.860 4.120 -0.000 0.000 0.252 337 V C 1.801 177.812 176.094 -0.139 0.000 1.067 337 V CA 1.927 64.074 62.300 -0.254 0.000 1.081 337 V CB -0.881 30.735 31.823 -0.345 0.000 0.686 337 V HN 0.424 nan 8.190 nan 0.000 0.468 338 Q N 0.480 120.227 119.800 -0.088 0.000 2.197 338 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 338 Q C 2.012 177.999 176.000 -0.022 0.000 0.984 338 Q CA 2.184 57.961 55.803 -0.044 0.000 0.869 338 Q CB -0.333 28.382 28.738 -0.038 0.000 0.906 338 Q HN 0.744 nan 8.270 nan 0.000 0.426 339 E N -0.669 119.516 120.200 -0.026 0.000 2.516 339 E HA -0.095 4.255 4.350 -0.000 0.000 0.199 339 E C 1.353 177.968 176.600 0.025 0.000 1.069 339 E CA 0.021 56.421 56.400 0.000 0.000 0.876 339 E CB -0.004 29.697 29.700 0.002 0.000 0.843 339 E HN 0.333 nan 8.360 nan 0.000 0.530 340 M N 0.327 119.946 119.600 0.032 0.000 2.108 340 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 340 M C 2.107 178.446 176.300 0.065 0.000 1.066 340 M CA 1.470 56.821 55.300 0.085 0.000 1.107 340 M CB -0.609 32.079 32.600 0.147 0.000 1.356 340 M HN 0.244 nan 8.290 nan 0.000 0.406 341 L N -1.026 120.223 121.223 0.043 0.000 2.046 341 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 341 L C 2.449 179.335 176.870 0.026 0.000 1.077 341 L CA 1.031 55.891 54.840 0.032 0.000 0.747 341 L CB -0.704 41.368 42.059 0.021 0.000 0.896 341 L HN 0.257 nan 8.230 nan 0.000 0.432 342 S N -0.229 115.485 115.700 0.024 0.000 2.365 342 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 342 S C 2.086 176.702 174.600 0.026 0.000 1.039 342 S CA 1.692 59.905 58.200 0.022 0.000 1.033 342 S CB -0.558 62.654 63.200 0.020 0.000 0.887 342 S HN 0.734 nan 8.310 nan 0.000 0.447 343 C N 1.358 120.680 119.300 0.038 0.000 2.472 343 C HA 0.252 4.712 4.460 -0.000 0.000 0.278 343 C C 2.181 177.187 174.990 0.026 0.000 1.447 343 C CA -0.291 58.751 59.018 0.040 0.000 1.773 343 C CB -1.757 26.021 27.740 0.064 0.000 1.793 343 C HN 0.476 nan 8.230 nan 0.000 0.544 344 L N 0.531 121.768 121.223 0.024 0.000 2.095 344 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 344 L C 3.051 179.923 176.870 0.004 0.000 1.080 344 L CA 1.487 56.334 54.840 0.011 0.000 0.759 344 L CB -0.927 41.141 42.059 0.015 0.000 0.914 344 L HN 0.335 nan 8.230 nan 0.000 0.439 345 Q N -0.524 119.281 119.800 0.008 0.000 2.226 345 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 345 Q C 0.516 176.516 176.000 0.000 0.000 0.975 345 Q CA 0.802 56.607 55.803 0.004 0.000 0.866 345 Q CB 0.142 28.884 28.738 0.007 0.000 0.915 345 Q HN 0.374 nan 8.270 nan 0.000 0.440 346 S N 0.000 115.701 115.700 0.001 0.000 2.498 346 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 346 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 346 S CB 0.000 63.202 63.200 0.003 0.000 0.593 346 S HN 0.000 nan 8.310 nan 0.000 0.517