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 1zcf_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.503 175.510 -0.011 0.000 1.280 3 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 3 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 4 L N -0.630 120.586 121.223 -0.012 0.000 2.483 4 L HA 0.591 4.931 4.340 0.000 0.000 0.275 4 L C -1.709 175.150 176.870 -0.018 0.000 1.220 4 L CA -1.058 53.772 54.840 -0.016 0.000 0.833 4 L CB -0.394 41.655 42.059 -0.017 0.000 1.102 4 L HN -0.068 nan 8.230 nan 0.000 0.490 5 P HA 0.101 nan 4.420 nan 0.000 0.273 5 P C -1.242 176.044 177.300 -0.023 0.000 1.250 5 P CA -0.375 62.712 63.100 -0.022 0.000 0.793 5 P CB 0.485 32.170 31.700 -0.025 0.000 1.011 6 N N 0.899 119.585 118.700 -0.022 0.000 2.424 6 N HA 0.425 5.165 4.740 0.000 0.000 0.271 6 N C -0.359 175.135 175.510 -0.027 0.000 0.985 6 N CA -0.282 52.755 53.050 -0.023 0.000 0.921 6 N CB 1.316 39.792 38.487 -0.019 0.000 1.149 6 N HN 0.368 nan 8.380 nan 0.000 0.492 7 I N 1.749 122.300 120.570 -0.031 0.000 2.498 7 I HA 0.316 4.486 4.170 0.000 0.000 0.290 7 I C -0.344 175.751 176.117 -0.036 0.000 1.032 7 I CA -0.966 60.312 61.300 -0.037 0.000 1.073 7 I CB 2.279 40.252 38.000 -0.045 0.000 1.251 7 I HN 0.001 nan 8.210 nan 0.000 0.426 8 V N 6.945 126.835 119.914 -0.039 0.000 2.532 8 V HA 0.463 4.583 4.120 0.000 0.000 0.295 8 V C -0.000 176.064 176.094 -0.049 0.000 1.041 8 V CA -0.530 61.747 62.300 -0.039 0.000 0.926 8 V CB 2.037 33.839 31.823 -0.035 0.000 0.992 8 V HN 0.436 nan 8.190 nan 0.000 0.457 9 I N 5.230 125.774 120.570 -0.044 0.000 2.390 9 I HA 0.369 4.539 4.170 0.000 0.000 0.283 9 I C -0.647 175.443 176.117 -0.045 0.000 1.016 9 I CA -0.326 60.944 61.300 -0.050 0.000 1.151 9 I CB 1.267 39.244 38.000 -0.038 0.000 1.293 9 I HN 0.324 nan 8.210 nan 0.000 0.458 10 L N 6.194 127.381 121.223 -0.060 0.000 2.261 10 L HA 0.540 4.880 4.340 0.000 0.000 0.289 10 L C 0.670 177.520 176.870 -0.034 0.000 1.059 10 L CA -0.316 54.497 54.840 -0.046 0.000 0.816 10 L CB 0.964 42.988 42.059 -0.058 0.000 1.191 10 L HN 0.635 nan 8.230 nan 0.000 0.431 11 A N 2.129 124.939 122.820 -0.016 0.000 2.316 11 A HA 0.570 4.890 4.320 0.000 0.000 0.284 11 A C 0.813 178.402 177.584 0.010 0.000 1.115 11 A CA -0.043 51.993 52.037 -0.002 0.000 0.812 11 A CB 0.690 19.688 19.000 -0.003 0.000 1.064 11 A HN 0.806 nan 8.150 nan 0.000 0.489 12 T N -1.618 112.949 114.554 0.022 0.000 3.087 12 T HA 0.514 4.864 4.350 0.000 0.000 0.283 12 T C 1.064 175.761 174.700 -0.006 0.000 0.956 12 T CA 1.117 63.229 62.100 0.020 0.000 0.894 12 T CB -0.389 68.517 68.868 0.063 0.000 1.160 12 T HN 2.576 nan 8.240 nan 0.000 0.532 13 G N 1.060 109.860 108.800 -0.001 0.000 2.603 13 G HA2 0.338 4.298 3.960 0.000 0.000 0.245 13 G HA3 0.338 4.298 3.960 0.000 0.000 0.245 13 G C 0.559 175.452 174.900 -0.011 0.000 1.195 13 G CA 0.241 45.338 45.100 -0.006 0.000 0.953 13 G HN 2.143 nan 8.290 nan 0.000 0.566 14 G N -3.239 105.549 108.800 -0.021 0.000 2.631 14 G HA2 0.277 4.237 3.960 0.000 0.000 0.504 14 G HA3 0.277 4.237 3.960 0.000 0.000 0.504 14 G C 0.719 175.637 174.900 0.030 0.000 1.306 14 G CA 0.803 45.893 45.100 -0.018 0.000 0.897 14 G HN 1.942 nan 8.290 nan 0.000 0.520 15 T N 0.247 114.833 114.554 0.053 0.000 3.035 15 T HA 0.027 4.377 4.350 0.000 0.000 0.268 15 T C 2.228 176.916 174.700 -0.020 0.000 1.109 15 T CA 1.366 63.505 62.100 0.065 0.000 1.119 15 T CB -0.026 68.910 68.868 0.114 0.000 0.900 15 T HN 0.602 nan 8.240 nan 0.000 0.503 16 I N 0.496 121.066 120.570 0.000 0.000 3.564 16 I HA 0.183 4.353 4.170 0.000 0.000 0.294 16 I C 1.664 177.765 176.117 -0.027 0.000 1.289 16 I CA 0.177 61.468 61.300 -0.015 0.000 1.325 16 I CB -0.078 37.930 38.000 0.012 0.000 1.039 16 I HN 0.155 nan 8.210 nan 0.000 0.474 17 A N 0.097 122.904 122.820 -0.021 0.000 2.538 17 A HA 0.486 4.806 4.320 0.000 0.000 0.269 17 A C 0.987 178.558 177.584 -0.022 0.000 1.231 17 A CA 0.026 52.052 52.037 -0.017 0.000 0.948 17 A CB -0.334 18.666 19.000 -0.001 0.000 1.110 17 A HN 0.373 nan 8.150 nan 0.000 0.529 18 G N 0.354 109.119 108.800 -0.059 0.000 2.507 18 G HA2 0.473 4.433 3.960 0.000 0.000 0.271 18 G HA3 0.473 4.433 3.960 0.000 0.000 0.271 18 G C 0.102 174.936 174.900 -0.110 0.000 1.189 18 G CA 0.566 45.630 45.100 -0.060 0.000 0.859 18 G HN 0.839 nan 8.290 nan 0.000 0.542 19 S N -0.703 114.992 115.700 -0.009 0.000 2.627 19 S HA 0.923 5.393 4.470 0.000 0.000 0.283 19 S C -0.268 174.378 174.600 0.077 0.000 1.127 19 S CA -0.042 58.156 58.200 -0.004 0.000 0.863 19 S CB 2.081 65.289 63.200 0.013 0.000 1.121 19 S HN 1.958 nan 8.310 nan 0.000 0.479 20 A N 0.299 123.150 122.820 0.051 0.000 2.593 20 A HA 0.963 5.283 4.320 0.000 0.000 0.304 20 A C 0.481 178.091 177.584 0.044 0.000 1.233 20 A CA -0.331 51.755 52.037 0.082 0.000 0.661 20 A CB 0.196 19.267 19.000 0.119 0.000 1.338 20 A HN 1.647 nan 8.150 nan 0.000 0.495 21 A N -0.200 122.646 122.820 0.043 0.000 2.109 21 A HA 0.663 4.983 4.320 0.000 0.000 0.220 21 A C 1.477 179.073 177.584 0.020 0.000 1.613 21 A CA 1.185 53.238 52.037 0.027 0.000 0.620 21 A CB -1.291 17.724 19.000 0.025 0.000 1.212 21 A HN 2.394 nan 8.150 nan 0.000 0.508 22 A N -0.558 122.275 122.820 0.021 0.000 2.425 22 A HA 0.296 4.616 4.320 0.000 0.000 0.242 22 A C 0.764 178.356 177.584 0.013 0.000 1.077 22 A CA 0.327 52.373 52.037 0.015 0.000 0.781 22 A CB -0.250 18.759 19.000 0.016 0.000 1.020 22 A HN 0.562 nan 8.150 nan 0.000 0.494 23 N N 0.101 118.805 118.700 0.007 0.000 2.430 23 N HA -0.133 4.607 4.740 0.000 0.000 0.186 23 N C 1.441 176.953 175.510 0.004 0.000 1.032 23 N CA 2.027 55.078 53.050 0.002 0.000 0.893 23 N CB -0.089 38.398 38.487 -0.001 0.000 0.957 23 N HN 0.749 nan 8.380 nan 0.000 0.442 24 T N -3.271 111.289 114.554 0.010 0.000 3.122 24 T HA 0.175 4.525 4.350 0.000 0.000 0.250 24 T C 0.404 175.120 174.700 0.026 0.000 1.067 24 T CA -0.319 61.789 62.100 0.014 0.000 0.966 24 T CB 0.098 68.974 68.868 0.013 0.000 1.002 24 T HN -0.102 nan 8.240 nan 0.000 0.542 25 Q N 3.020 122.840 119.800 0.033 0.000 2.297 25 Q HA 0.283 4.623 4.340 0.000 0.000 0.267 25 Q C 0.397 176.448 176.000 0.084 0.000 1.006 25 Q CA 0.636 56.478 55.803 0.064 0.000 0.896 25 Q CB 1.076 29.861 28.738 0.077 0.000 1.186 25 Q HN 0.644 nan 8.270 nan 0.000 0.392 26 T N -0.774 113.855 114.554 0.124 0.000 3.948 26 T HA 0.300 4.650 4.350 0.000 0.000 0.303 26 T C 0.448 175.282 174.700 0.224 0.000 0.942 26 T CA -0.319 61.880 62.100 0.164 0.000 1.028 26 T CB 0.098 69.014 68.868 0.080 0.000 1.154 26 T HN 0.401 nan 8.240 nan 0.000 0.471 27 T N -0.144 114.542 114.554 0.221 0.000 3.200 27 T HA 0.360 4.710 4.350 0.000 0.000 0.259 27 T C 0.789 175.442 174.700 -0.078 0.000 0.855 27 T CA 0.258 62.401 62.100 0.071 0.000 0.865 27 T CB 0.694 69.582 68.868 0.033 0.000 1.270 27 T HN 0.602 nan 8.240 nan 0.000 0.563 28 G N 2.030 110.819 108.800 -0.019 0.000 3.164 28 G HA2 0.603 4.563 3.960 0.000 0.000 0.312 28 G HA3 0.603 4.563 3.960 0.000 0.000 0.312 28 G C -0.998 173.887 174.900 -0.025 0.000 1.530 28 G CA -0.619 44.416 45.100 -0.108 0.000 1.079 28 G HN 0.322 nan 8.290 nan 0.000 0.527 29 Y N -0.899 119.400 120.300 -0.001 0.000 2.625 29 Y HA 0.740 5.290 4.550 0.000 0.000 0.338 29 Y C -0.456 175.443 175.900 -0.002 0.000 1.123 29 Y CA -1.990 56.110 58.100 -0.000 0.000 1.046 29 Y CB 1.428 39.889 38.460 0.002 0.000 1.299 29 Y HN 0.278 nan 8.280 nan 0.000 0.464 30 K N 1.588 122.124 120.400 0.226 0.000 2.144 30 K HA 0.826 5.146 4.320 0.000 0.000 0.270 30 K C -0.773 175.980 176.600 0.255 0.000 1.005 30 K CA -0.376 55.997 56.287 0.143 0.000 0.932 30 K CB 1.050 33.599 32.500 0.083 0.000 1.021 30 K HN 1.005 nan 8.250 nan 0.000 0.462 31 A N 1.471 124.391 122.820 0.167 0.000 2.299 31 A HA 0.591 4.911 4.320 0.000 0.000 0.332 31 A C 0.773 178.402 177.584 0.075 0.000 1.131 31 A CA -0.064 52.071 52.037 0.163 0.000 0.844 31 A CB 0.845 19.939 19.000 0.156 0.000 1.251 31 A HN 0.986 nan 8.150 nan 0.000 0.486 32 G N -0.579 108.252 108.800 0.052 0.000 2.205 32 G HA2 -0.144 3.816 3.960 0.000 0.000 0.269 32 G HA3 -0.144 3.816 3.960 0.000 0.000 0.269 32 G C 1.317 176.229 174.900 0.021 0.000 0.977 32 G CA 1.579 46.693 45.100 0.024 0.000 0.652 32 G HN 2.093 nan 8.290 nan 0.000 0.539 33 A N -1.211 121.627 122.820 0.030 0.000 2.093 33 A HA 0.282 4.602 4.320 0.000 0.000 0.222 33 A C 1.265 178.857 177.584 0.013 0.000 1.162 33 A CA 1.794 53.846 52.037 0.024 0.000 0.655 33 A CB -0.105 18.915 19.000 0.033 0.000 0.805 33 A HN 0.754 nan 8.150 nan 0.000 0.461 34 L N -2.317 118.911 121.223 0.008 0.000 2.365 34 L HA 0.685 5.025 4.340 0.000 0.000 0.267 34 L C 0.786 177.657 176.870 0.002 0.000 1.033 34 L CA 0.175 55.016 54.840 0.002 0.000 0.802 34 L CB 1.021 43.078 42.059 -0.003 0.000 1.267 34 L HN 0.133 nan 8.230 nan 0.000 0.457 35 G N -0.978 107.822 108.800 0.000 0.000 2.454 35 G HA2 0.456 4.416 3.960 0.000 0.000 0.329 35 G HA3 0.456 4.416 3.960 0.000 0.000 0.329 35 G C 0.558 175.457 174.900 -0.001 0.000 1.177 35 G CA -0.230 44.870 45.100 -0.000 0.000 0.951 35 G HN 0.494 nan 8.290 nan 0.000 0.485 36 V N 0.323 120.235 119.914 -0.002 0.000 2.453 36 V HA -0.186 3.934 4.120 0.000 0.000 0.252 36 V C 2.551 178.643 176.094 -0.003 0.000 1.068 36 V CA 3.146 65.444 62.300 -0.004 0.000 1.070 36 V CB -0.263 31.556 31.823 -0.007 0.000 0.664 36 V HN 0.889 nan 8.190 nan 0.000 0.461 37 E N 0.951 121.150 120.200 -0.003 0.000 2.012 37 E HA -0.230 4.120 4.350 0.000 0.000 0.197 37 E C 2.288 178.888 176.600 -0.001 0.000 1.007 37 E CA 2.904 59.302 56.400 -0.002 0.000 0.816 37 E CB -0.845 28.854 29.700 -0.002 0.000 0.762 37 E HN 0.798 nan 8.360 nan 0.000 0.451 38 T N -0.749 113.805 114.554 -0.001 0.000 2.833 38 T HA -0.115 4.235 4.350 0.000 0.000 0.269 38 T C 2.092 176.792 174.700 -0.000 0.000 1.054 38 T CA 1.335 63.434 62.100 -0.001 0.000 1.135 38 T CB -0.504 68.362 68.868 -0.002 0.000 0.869 38 T HN 0.167 nan 8.240 nan 0.000 0.466 39 L N 0.161 121.384 121.223 -0.001 0.000 2.191 39 L HA 0.038 4.378 4.340 0.000 0.000 0.212 39 L C 2.604 179.477 176.870 0.005 0.000 1.103 39 L CA 1.180 56.020 54.840 0.001 0.000 0.769 39 L CB -0.544 41.515 42.059 0.000 0.000 0.908 39 L HN 0.336 nan 8.230 nan 0.000 0.438 40 I N -1.182 119.391 120.570 0.004 0.000 2.406 40 I HA -0.178 3.992 4.170 0.000 0.000 0.249 40 I C 2.398 178.521 176.117 0.010 0.000 1.122 40 I CA 0.435 61.739 61.300 0.008 0.000 1.431 40 I CB -0.346 37.656 38.000 0.003 0.000 1.087 40 I HN 0.267 nan 8.210 nan 0.000 0.424 41 Q N 1.213 121.016 119.800 0.006 0.000 2.234 41 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 41 Q C 2.354 178.358 176.000 0.006 0.000 0.980 41 Q CA 1.695 57.501 55.803 0.005 0.000 0.869 41 Q CB -0.534 28.206 28.738 0.002 0.000 0.912 41 Q HN 0.579 nan 8.270 nan 0.000 0.436 42 A N 0.283 123.107 122.820 0.007 0.000 2.016 42 A HA 0.054 4.374 4.320 0.000 0.000 0.217 42 A C 1.091 178.683 177.584 0.012 0.000 1.162 42 A CA 0.516 52.556 52.037 0.006 0.000 0.662 42 A CB 0.453 19.455 19.000 0.003 0.000 0.812 42 A HN 0.130 nan 8.150 nan 0.000 0.450 43 V N 0.719 120.646 119.914 0.023 0.000 2.260 43 V HA 0.199 4.319 4.120 0.000 0.000 0.263 43 V C -2.031 174.091 176.094 0.047 0.000 1.036 43 V CA -0.976 61.348 62.300 0.040 0.000 0.874 43 V CB 0.885 32.747 31.823 0.066 0.000 1.116 43 V HN 0.158 nan 8.190 nan 0.000 0.454 44 P HA -0.133 nan 4.420 nan 0.000 0.216 44 P C 1.317 178.647 177.300 0.050 0.000 1.150 44 P CA 1.186 64.305 63.100 0.032 0.000 0.837 44 P CB 0.448 32.160 31.700 0.020 0.000 0.786 45 E N -0.618 119.624 120.200 0.070 0.000 2.333 45 E HA -0.136 4.214 4.350 0.000 0.000 0.200 45 E C 1.973 178.665 176.600 0.154 0.000 1.010 45 E CA 0.581 57.048 56.400 0.113 0.000 0.841 45 E CB -1.159 28.613 29.700 0.120 0.000 0.757 45 E HN 0.285 nan 8.360 nan 0.000 0.508 46 L N 0.513 121.807 121.223 0.119 0.000 2.046 46 L HA -0.212 4.128 4.340 0.000 0.000 0.208 46 L C 2.036 178.921 176.870 0.024 0.000 1.077 46 L CA 1.301 56.177 54.840 0.060 0.000 0.747 46 L CB -0.350 41.728 42.059 0.033 0.000 0.896 46 L HN 0.131 nan 8.230 nan 0.000 0.432 47 K N -0.510 119.907 120.400 0.028 0.000 2.144 47 K HA -0.215 4.105 4.320 0.000 0.000 0.209 47 K C 1.902 178.510 176.600 0.014 0.000 1.047 47 K CA 1.937 58.233 56.287 0.015 0.000 0.927 47 K CB -0.515 31.995 32.500 0.017 0.000 0.716 47 K HN 0.343 nan 8.250 nan 0.000 0.454 48 T N 1.673 116.246 114.554 0.031 0.000 2.849 48 T HA -0.091 4.259 4.350 0.000 0.000 0.270 48 T C 1.768 176.473 174.700 0.010 0.000 1.066 48 T CA 1.026 63.145 62.100 0.032 0.000 1.130 48 T CB -0.064 68.844 68.868 0.068 0.000 0.864 48 T HN 0.169 nan 8.240 nan 0.000 0.481 49 L N -0.584 120.630 121.223 -0.014 0.000 2.221 49 L HA 0.469 4.809 4.340 0.000 0.000 0.202 49 L C 1.083 177.927 176.870 -0.043 0.000 1.074 49 L CA 0.229 55.040 54.840 -0.049 0.000 0.795 49 L CB -0.180 41.806 42.059 -0.121 0.000 0.960 49 L HN 0.226 nan 8.230 nan 0.000 0.458 50 A N -0.876 121.922 122.820 -0.037 0.000 2.540 50 A HA 0.416 4.736 4.320 0.000 0.000 0.291 50 A C -1.442 176.128 177.584 -0.024 0.000 1.083 50 A CA -0.762 51.256 52.037 -0.031 0.000 0.650 50 A CB 0.639 19.615 19.000 -0.041 0.000 1.292 50 A HN 0.072 nan 8.150 nan 0.000 0.435 51 N N 1.679 120.366 118.700 -0.021 0.000 2.406 51 N HA 0.411 5.151 4.740 0.000 0.000 0.251 51 N C -0.355 175.143 175.510 -0.020 0.000 1.069 51 N CA 0.173 53.213 53.050 -0.017 0.000 0.947 51 N CB 0.647 39.125 38.487 -0.015 0.000 1.111 51 N HN 0.695 nan 8.380 nan 0.000 0.497 52 I N -1.609 118.950 120.570 -0.018 0.000 2.525 52 I HA 0.570 4.740 4.170 0.000 0.000 0.301 52 I C -0.328 175.779 176.117 -0.017 0.000 0.992 52 I CA -0.787 60.500 61.300 -0.021 0.000 1.162 52 I CB 1.818 39.804 38.000 -0.022 0.000 1.332 52 I HN 0.034 nan 8.210 nan 0.000 0.458 53 K N 2.727 123.115 120.400 -0.019 0.000 2.443 53 K HA 0.742 5.062 4.320 0.000 0.000 0.251 53 K C -0.634 175.954 176.600 -0.019 0.000 0.972 53 K CA -0.865 55.412 56.287 -0.016 0.000 0.833 53 K CB 2.557 35.048 32.500 -0.016 0.000 1.317 53 K HN 0.969 nan 8.250 nan 0.000 0.441 54 G N 0.574 109.365 108.800 -0.015 0.000 2.524 54 G HA2 0.510 4.470 3.960 0.000 0.000 0.310 54 G HA3 0.510 4.470 3.960 0.000 0.000 0.310 54 G C -1.565 173.327 174.900 -0.014 0.000 1.279 54 G CA -0.228 44.862 45.100 -0.016 0.000 0.974 54 G HN 0.539 nan 8.290 nan 0.000 0.484 55 E N 0.552 120.743 120.200 -0.015 0.000 2.313 55 E HA 0.251 4.601 4.350 0.000 0.000 0.280 55 E C -1.035 175.559 176.600 -0.011 0.000 0.898 55 E CA -0.594 55.799 56.400 -0.013 0.000 0.803 55 E CB 1.811 31.503 29.700 -0.015 0.000 1.286 55 E HN 0.367 nan 8.360 nan 0.000 0.401 56 Q N 2.383 122.179 119.800 -0.007 0.000 2.304 56 Q HA 0.236 4.576 4.340 0.000 0.000 0.260 56 Q C -0.196 175.803 176.000 -0.002 0.000 0.965 56 Q CA 0.227 56.028 55.803 -0.004 0.000 0.898 56 Q CB 1.584 30.321 28.738 -0.002 0.000 1.196 56 Q HN 0.493 nan 8.270 nan 0.000 0.402 57 V N 1.701 121.615 119.914 0.000 0.000 3.562 57 V HA 0.611 4.731 4.120 0.000 0.000 0.270 57 V C -0.028 176.068 176.094 0.003 0.000 1.418 57 V CA 0.653 62.954 62.300 0.002 0.000 1.033 57 V CB 0.268 32.094 31.823 0.004 0.000 0.820 57 V HN 0.775 nan 8.190 nan 0.000 0.441 58 A N -1.020 121.802 122.820 0.003 0.000 2.483 58 A HA 0.739 5.059 4.320 0.000 0.000 0.294 58 A C -0.389 177.194 177.584 -0.001 0.000 1.077 58 A CA 0.251 52.289 52.037 0.001 0.000 0.633 58 A CB 1.062 20.063 19.000 0.001 0.000 1.318 58 A HN -0.101 nan 8.150 nan 0.000 0.455 59 S N 0.263 115.960 115.700 -0.004 0.000 2.924 59 S HA 0.325 4.795 4.470 0.000 0.000 0.244 59 S C -0.102 174.495 174.600 -0.006 0.000 0.842 59 S CA -0.081 58.117 58.200 -0.003 0.000 1.086 59 S CB -0.290 62.911 63.200 0.001 0.000 1.295 59 S HN 1.066 nan 8.310 nan 0.000 0.500 60 I N -1.241 119.320 120.570 -0.016 0.000 3.619 60 I HA 0.934 5.104 4.170 0.000 0.000 0.284 60 I C 0.378 176.474 176.117 -0.035 0.000 1.240 60 I CA -0.904 60.384 61.300 -0.019 0.000 1.016 60 I CB 0.287 38.275 38.000 -0.020 0.000 1.374 60 I HN 0.157 nan 8.210 nan 0.000 0.553 61 G N 0.107 108.886 108.800 -0.035 0.000 2.441 61 G HA2 0.401 4.361 3.960 0.000 0.000 0.334 61 G HA3 0.401 4.361 3.960 0.000 0.000 0.334 61 G C 0.276 175.132 174.900 -0.073 0.000 1.161 61 G CA -0.356 44.717 45.100 -0.045 0.000 0.935 61 G HN 0.697 nan 8.290 nan 0.000 0.488 62 S N 0.120 115.758 115.700 -0.103 0.000 2.462 62 S HA -0.146 4.324 4.470 0.000 0.000 0.243 62 S C 2.242 176.839 174.600 -0.005 0.000 1.003 62 S CA 1.636 59.785 58.200 -0.085 0.000 0.970 62 S CB -0.074 63.112 63.200 -0.023 0.000 0.762 62 S HN 0.807 nan 8.310 nan 0.000 0.510 63 E N 1.400 121.595 120.200 -0.007 0.000 2.208 63 E HA -0.059 4.291 4.350 0.000 0.000 0.193 63 E C 0.451 177.050 176.600 -0.001 0.000 0.988 63 E CA 0.740 57.140 56.400 0.001 0.000 0.828 63 E CB -0.344 29.352 29.700 -0.008 0.000 0.763 63 E HN 0.451 nan 8.360 nan 0.000 0.478 64 N N 0.683 119.378 118.700 -0.010 0.000 2.321 64 N HA 0.110 4.850 4.740 0.000 0.000 0.242 64 N C -0.384 175.122 175.510 -0.005 0.000 1.141 64 N CA -0.162 52.883 53.050 -0.007 0.000 0.864 64 N CB 0.368 38.848 38.487 -0.011 0.000 1.100 64 N HN 0.139 nan 8.380 nan 0.000 0.510 65 M N 2.085 121.688 119.600 0.004 0.000 2.135 65 M HA 0.089 4.569 4.480 0.000 0.000 0.345 65 M C 0.325 176.629 176.300 0.006 0.000 1.340 65 M CA -0.356 54.952 55.300 0.015 0.000 1.162 65 M CB 0.090 32.727 32.600 0.061 0.000 1.570 65 M HN 0.081 nan 8.290 nan 0.000 0.454 66 T N 0.929 115.478 114.554 -0.008 0.000 2.902 66 T HA 0.424 4.774 4.350 0.000 0.000 0.280 66 T C 1.148 175.821 174.700 -0.046 0.000 0.992 66 T CA -0.269 61.822 62.100 -0.015 0.000 1.015 66 T CB 0.984 69.846 68.868 -0.010 0.000 1.044 66 T HN 0.728 nan 8.240 nan 0.000 0.520 67 S N 0.289 115.960 115.700 -0.048 0.000 2.447 67 S HA -0.128 4.342 4.470 0.000 0.000 0.233 67 S C 1.200 175.740 174.600 -0.099 0.000 1.006 67 S CA 0.757 58.898 58.200 -0.097 0.000 0.957 67 S CB -0.650 62.530 63.200 -0.033 0.000 0.773 67 S HN 0.739 nan 8.310 nan 0.000 0.507 68 D N 2.224 122.595 120.400 -0.048 0.000 2.103 68 D HA -0.108 4.532 4.640 0.000 0.000 0.190 68 D C 2.243 178.511 176.300 -0.054 0.000 0.997 68 D CA 1.690 55.671 54.000 -0.033 0.000 0.833 68 D CB -0.720 40.072 40.800 -0.014 0.000 0.961 68 D HN 0.373 nan 8.370 nan 0.000 0.447 69 V N 1.915 121.796 119.914 -0.055 0.000 2.282 69 V HA -0.261 3.859 4.120 0.000 0.000 0.249 69 V C 2.802 178.837 176.094 -0.099 0.000 1.057 69 V CA 1.325 63.594 62.300 -0.053 0.000 1.032 69 V CB -0.735 31.069 31.823 -0.030 0.000 0.645 69 V HN 0.223 nan 8.190 nan 0.000 0.447 70 L N -0.867 120.235 121.223 -0.202 0.000 2.013 70 L HA -0.239 4.101 4.340 0.000 0.000 0.212 70 L C 2.541 179.196 176.870 -0.358 0.000 1.073 70 L CA 1.656 56.247 54.840 -0.414 0.000 0.753 70 L CB -0.677 40.856 42.059 -0.877 0.000 0.890 70 L HN 0.365 nan 8.230 nan 0.000 0.432 71 L N -0.470 120.616 121.223 -0.228 0.000 2.131 71 L HA -0.159 4.181 4.340 0.000 0.000 0.210 71 L C 2.425 179.312 176.870 0.028 0.000 1.092 71 L CA 1.932 56.775 54.840 0.005 0.000 0.759 71 L CB -0.709 41.380 42.059 0.049 0.000 0.903 71 L HN 0.172 nan 8.230 nan 0.000 0.435 72 T N -0.731 113.816 114.554 -0.011 0.000 2.770 72 T HA -0.140 4.210 4.350 0.000 0.000 0.263 72 T C 1.772 176.480 174.700 0.013 0.000 1.039 72 T CA 1.435 63.538 62.100 0.005 0.000 1.142 72 T CB -0.323 68.542 68.868 -0.004 0.000 0.868 72 T HN 0.250 nan 8.240 nan 0.000 0.435 73 L N 1.295 122.517 121.223 -0.001 0.000 2.027 73 L HA 0.018 4.358 4.340 0.000 0.000 0.206 73 L C 2.633 179.533 176.870 0.049 0.000 1.074 73 L CA 1.731 56.580 54.840 0.015 0.000 0.745 73 L CB -1.071 40.995 42.059 0.012 0.000 0.898 73 L HN 0.198 nan 8.230 nan 0.000 0.433 74 S N -0.292 115.463 115.700 0.091 0.000 2.380 74 S HA -0.313 4.157 4.470 0.000 0.000 0.229 74 S C 2.039 176.704 174.600 0.109 0.000 1.043 74 S CA 2.091 60.395 58.200 0.173 0.000 1.038 74 S CB -0.342 63.071 63.200 0.355 0.000 0.872 74 S HN 0.727 nan 8.310 nan 0.000 0.456 75 K N 0.245 120.694 120.400 0.082 0.000 2.076 75 K HA 0.036 4.356 4.320 0.000 0.000 0.204 75 K C 2.278 178.899 176.600 0.035 0.000 1.051 75 K CA 1.074 57.394 56.287 0.056 0.000 0.949 75 K CB -0.438 32.091 32.500 0.049 0.000 0.726 75 K HN 0.163 nan 8.250 nan 0.000 0.443 76 R N 1.836 122.352 120.500 0.027 0.000 2.159 76 R HA -0.046 4.294 4.340 0.000 0.000 0.237 76 R C 1.745 178.050 176.300 0.007 0.000 1.131 76 R CA 1.222 57.330 56.100 0.013 0.000 0.982 76 R CB -0.643 29.661 30.300 0.006 0.000 0.868 76 R HN 0.189 nan 8.270 nan 0.000 0.453 77 V N 0.761 120.682 119.914 0.012 0.000 2.346 77 V HA -0.154 3.966 4.120 0.000 0.000 0.244 77 V C 1.917 178.016 176.094 0.008 0.000 1.037 77 V CA 1.837 64.139 62.300 0.002 0.000 1.029 77 V CB -0.586 31.240 31.823 0.005 0.000 0.663 77 V HN 0.370 nan 8.190 nan 0.000 0.454 78 N N 0.264 118.976 118.700 0.021 0.000 2.069 78 N HA -0.222 4.518 4.740 0.000 0.000 0.191 78 N C 1.950 177.467 175.510 0.011 0.000 1.031 78 N CA 1.885 54.947 53.050 0.019 0.000 0.852 78 N CB -0.253 38.250 38.487 0.027 0.000 1.018 78 N HN 0.658 nan 8.380 nan 0.000 0.423 79 E N 0.163 120.371 120.200 0.012 0.000 2.085 79 E HA -0.171 4.179 4.350 0.000 0.000 0.194 79 E C 1.705 178.306 176.600 0.002 0.000 0.994 79 E CA 0.797 57.202 56.400 0.007 0.000 0.801 79 E CB -0.025 29.680 29.700 0.008 0.000 0.743 79 E HN 0.079 nan 8.360 nan 0.000 0.453 80 L N 0.477 121.699 121.223 -0.001 0.000 2.395 80 L HA 0.034 4.375 4.340 0.000 0.000 0.218 80 L C 1.802 178.666 176.870 -0.009 0.000 1.130 80 L CA 1.046 55.882 54.840 -0.007 0.000 0.826 80 L CB 0.069 42.120 42.059 -0.013 0.000 0.941 80 L HN 0.231 nan 8.230 nan 0.000 0.451 81 L N -1.681 119.539 121.223 -0.006 0.000 2.513 81 L HA 0.153 4.493 4.340 0.000 0.000 0.222 81 L C 2.166 179.034 176.870 -0.004 0.000 1.096 81 L CA 0.569 55.405 54.840 -0.006 0.000 0.857 81 L CB -0.314 41.743 42.059 -0.004 0.000 1.026 81 L HN 0.198 nan 8.230 nan 0.000 0.469 82 A N 0.110 122.929 122.820 -0.002 0.000 2.206 82 A HA 0.009 4.329 4.320 0.000 0.000 0.211 82 A C 1.356 178.938 177.584 -0.003 0.000 1.158 82 A CA 0.273 52.309 52.037 -0.001 0.000 0.761 82 A CB -0.228 18.772 19.000 0.001 0.000 0.801 82 A HN 0.260 nan 8.150 nan 0.000 0.473 83 R N -0.630 119.867 120.500 -0.005 0.000 2.584 83 R HA 0.362 4.702 4.340 0.000 0.000 0.253 83 R C 1.396 177.691 176.300 -0.007 0.000 1.251 83 R CA 0.523 56.620 56.100 -0.006 0.000 1.129 83 R CB 0.164 30.460 30.300 -0.007 0.000 1.239 83 R HN 0.347 nan 8.270 nan 0.000 0.595 84 S N -1.307 114.388 115.700 -0.008 0.000 2.589 84 S HA -0.017 4.453 4.470 0.000 0.000 0.235 84 S C 0.577 175.171 174.600 -0.010 0.000 1.051 84 S CA -0.176 58.019 58.200 -0.009 0.000 0.978 84 S CB 0.226 63.421 63.200 -0.008 0.000 0.929 84 S HN 0.724 nan 8.310 nan 0.000 0.523 85 D N 1.671 122.065 120.400 -0.010 0.000 2.336 85 D HA 0.136 4.776 4.640 0.000 0.000 0.228 85 D C 0.177 176.469 176.300 -0.013 0.000 1.120 85 D CA -0.114 53.880 54.000 -0.011 0.000 0.839 85 D CB 0.618 41.412 40.800 -0.010 0.000 0.932 85 D HN 0.328 nan 8.370 nan 0.000 0.509 86 V N 0.861 120.767 119.914 -0.014 0.000 2.409 86 V HA 0.170 4.290 4.120 0.000 0.000 0.290 86 V C -0.333 175.750 176.094 -0.018 0.000 1.017 86 V CA -0.536 61.754 62.300 -0.017 0.000 0.841 86 V CB 1.911 33.725 31.823 -0.016 0.000 1.003 86 V HN -0.157 nan 8.190 nan 0.000 0.426 87 D N 4.718 125.105 120.400 -0.021 0.000 2.414 87 D HA 0.266 4.906 4.640 0.000 0.000 0.237 87 D C 0.768 177.053 176.300 -0.024 0.000 0.975 87 D CA 1.229 55.216 54.000 -0.021 0.000 0.917 87 D CB 0.945 41.732 40.800 -0.022 0.000 1.061 87 D HN 0.709 nan 8.370 nan 0.000 0.480 88 G N 0.137 108.919 108.800 -0.029 0.000 2.696 88 G HA2 0.494 4.454 3.960 0.000 0.000 0.295 88 G HA3 0.494 4.454 3.960 0.000 0.000 0.295 88 G C -1.811 173.062 174.900 -0.045 0.000 1.398 88 G CA -0.352 44.727 45.100 -0.035 0.000 0.920 88 G HN 0.038 nan 8.290 nan 0.000 0.492 89 V N 1.192 121.071 119.914 -0.058 0.000 2.709 89 V HA 0.748 4.868 4.120 0.000 0.000 0.308 89 V C -0.773 175.254 176.094 -0.111 0.000 1.062 89 V CA -0.519 61.735 62.300 -0.077 0.000 0.901 89 V CB 1.999 33.776 31.823 -0.076 0.000 1.003 89 V HN 0.650 nan 8.190 nan 0.000 0.425 90 V N 6.753 126.596 119.914 -0.117 0.000 2.667 90 V HA 0.623 4.743 4.120 0.000 0.000 0.308 90 V C -0.678 175.301 176.094 -0.192 0.000 1.048 90 V CA -0.689 61.523 62.300 -0.146 0.000 0.928 90 V CB 1.977 33.742 31.823 -0.095 0.000 1.004 90 V HN 0.654 nan 8.190 nan 0.000 0.444 91 I N 2.853 123.250 120.570 -0.288 0.000 2.439 91 I HA 0.309 4.479 4.170 0.000 0.000 0.285 91 I C 0.308 176.358 176.117 -0.112 0.000 1.021 91 I CA -0.376 60.746 61.300 -0.297 0.000 1.091 91 I CB 1.603 39.186 38.000 -0.694 0.000 1.242 91 I HN 0.716 nan 8.210 nan 0.000 0.439 92 T N 2.520 117.068 114.554 -0.011 0.000 2.761 92 T HA 0.539 4.889 4.350 0.000 0.000 0.296 92 T C -0.328 174.471 174.700 0.165 0.000 0.934 92 T CA -0.193 61.946 62.100 0.066 0.000 1.091 92 T CB 1.098 69.986 68.868 0.032 0.000 0.896 92 T HN 0.636 nan 8.240 nan 0.000 0.515 93 H N 1.054 120.183 119.070 0.099 0.000 2.908 93 H HA 0.689 5.245 4.556 0.000 0.000 0.350 93 H C 0.702 176.089 175.328 0.098 0.000 1.217 93 H CA -0.002 56.122 56.048 0.127 0.000 1.168 93 H CB 1.621 31.523 29.762 0.233 0.000 1.891 93 H HN 0.885 nan 8.280 nan 0.000 0.566 94 G N -1.101 107.570 108.800 -0.215 0.000 2.504 94 G HA2 0.276 4.236 3.960 0.000 0.000 0.257 94 G HA3 0.276 4.236 3.960 0.000 0.000 0.257 94 G C 0.399 175.402 174.900 0.171 0.000 1.451 94 G CA 0.273 45.355 45.100 -0.031 0.000 1.059 94 G HN 0.749 nan 8.290 nan 0.000 0.550 95 T N -3.814 110.850 114.554 0.183 0.000 2.954 95 T HA 0.139 4.489 4.350 0.000 0.000 0.252 95 T C 1.221 176.076 174.700 0.259 0.000 0.983 95 T CA 0.720 62.997 62.100 0.296 0.000 0.941 95 T CB 0.292 69.344 68.868 0.307 0.000 1.141 95 T HN 0.277 nan 8.240 nan 0.000 0.500 96 D N 3.220 123.714 120.400 0.157 0.000 2.149 96 D HA -0.076 4.564 4.640 0.000 0.000 0.198 96 D C 1.369 177.744 176.300 0.125 0.000 0.990 96 D CA 1.988 56.052 54.000 0.108 0.000 0.839 96 D CB -0.173 40.664 40.800 0.061 0.000 0.948 96 D HN 0.677 nan 8.370 nan 0.000 0.460 97 T N -1.357 113.303 114.554 0.177 0.000 3.483 97 T HA 0.283 4.633 4.350 0.000 0.000 0.258 97 T C 0.771 175.590 174.700 0.198 0.000 1.013 97 T CA -0.458 61.747 62.100 0.175 0.000 1.078 97 T CB -0.130 68.828 68.868 0.150 0.000 1.111 97 T HN -0.147 nan 8.240 nan 0.000 0.538 98 L N 0.881 122.227 121.223 0.206 0.000 2.612 98 L HA 0.378 4.718 4.340 0.000 0.000 0.230 98 L C 1.017 177.883 176.870 -0.007 0.000 1.140 98 L CA 0.808 55.669 54.840 0.035 0.000 0.896 98 L CB -0.177 41.950 42.059 0.113 0.000 1.065 98 L HN 0.205 nan 8.230 nan 0.000 0.447 99 D N -0.865 119.579 120.400 0.074 0.000 2.120 99 D HA -0.101 4.539 4.640 0.000 0.000 0.202 99 D C 1.764 178.064 176.300 0.001 0.000 0.972 99 D CA 1.020 55.053 54.000 0.054 0.000 0.837 99 D CB 0.315 41.154 40.800 0.065 0.000 0.989 99 D HN 0.315 nan 8.370 nan 0.000 0.469 100 E N 0.332 120.540 120.200 0.013 0.000 2.004 100 E HA -0.017 4.333 4.350 0.000 0.000 0.194 100 E C 2.117 178.711 176.600 -0.010 0.000 0.981 100 E CA 0.907 57.332 56.400 0.042 0.000 0.842 100 E CB -0.435 29.302 29.700 0.060 0.000 0.796 100 E HN -0.094 nan 8.360 nan 0.000 0.477 101 S N 1.277 116.919 115.700 -0.098 0.000 2.451 101 S HA -0.233 4.237 4.470 0.000 0.000 0.272 101 S C -0.827 173.619 174.600 -0.256 0.000 1.136 101 S CA 2.368 60.460 58.200 -0.181 0.000 1.209 101 S CB -1.667 61.318 63.200 -0.359 0.000 1.130 101 S HN 0.181 nan 8.310 nan 0.000 0.440 102 P HA -0.100 nan 4.420 nan 0.000 0.218 102 P C 1.194 178.452 177.300 -0.070 0.000 1.148 102 P CA 0.988 63.700 63.100 -0.646 0.000 0.822 102 P CB -0.055 31.165 31.700 -0.800 0.000 0.784 103 Y N -1.417 118.800 120.300 -0.138 0.000 2.516 103 Y HA -0.005 4.545 4.550 -0.000 0.000 0.291 103 Y C 1.974 177.861 175.900 -0.023 0.000 1.131 103 Y CA 0.372 58.427 58.100 -0.075 0.000 1.281 103 Y CB -0.751 37.660 38.460 -0.081 0.000 1.013 103 Y HN -0.152 nan 8.280 nan 0.000 0.554 104 F N -0.039 119.840 119.950 -0.120 0.000 2.098 104 F HA -0.156 4.371 4.527 0.000 0.000 0.294 104 F C 1.851 177.568 175.800 -0.138 0.000 1.107 104 F CA 1.710 59.607 58.000 -0.171 0.000 1.234 104 F CB -0.520 38.435 39.000 -0.075 0.000 1.002 104 F HN -0.062 nan 8.300 nan 0.000 0.472 105 L N 0.253 121.653 121.223 0.295 0.000 2.191 105 L HA -0.223 4.117 4.340 0.000 0.000 0.212 105 L C 1.921 178.820 176.870 0.049 0.000 1.103 105 L CA 1.505 56.478 54.840 0.222 0.000 0.769 105 L CB -0.947 41.302 42.059 0.317 0.000 0.908 105 L HN 0.242 nan 8.230 nan 0.000 0.438 106 N N 0.146 118.841 118.700 -0.007 0.000 2.520 106 N HA -0.119 4.621 4.740 0.000 0.000 0.185 106 N C 1.488 176.946 175.510 -0.087 0.000 1.068 106 N CA 0.826 53.854 53.050 -0.037 0.000 0.911 106 N CB 0.124 38.603 38.487 -0.014 0.000 0.961 106 N HN 0.299 nan 8.380 nan 0.000 0.446 107 L N -1.785 119.299 121.223 -0.231 0.000 2.638 107 L HA 0.216 4.556 4.340 0.000 0.000 0.232 107 L C 1.410 178.198 176.870 -0.137 0.000 1.099 107 L CA 0.646 55.356 54.840 -0.218 0.000 0.883 107 L CB 0.254 41.984 42.059 -0.550 0.000 1.136 107 L HN 0.238 nan 8.230 nan 0.000 0.492 108 T N -3.564 110.895 114.554 -0.158 0.000 2.955 108 T HA 0.135 4.485 4.350 0.000 0.000 0.251 108 T C 0.617 175.320 174.700 0.005 0.000 1.002 108 T CA 0.106 62.155 62.100 -0.085 0.000 0.970 108 T CB -0.127 68.654 68.868 -0.144 0.000 1.091 108 T HN -0.009 nan 8.240 nan 0.000 0.495 109 V N 1.048 120.978 119.914 0.028 0.000 2.555 109 V HA 0.548 4.668 4.120 0.000 0.000 0.286 109 V C -0.403 175.714 176.094 0.039 0.000 1.044 109 V CA -0.824 61.502 62.300 0.043 0.000 1.026 109 V CB 0.662 32.516 31.823 0.051 0.000 0.981 109 V HN 0.077 nan 8.190 nan 0.000 0.480 110 K N 4.618 125.036 120.400 0.030 0.000 2.360 110 K HA 0.620 4.940 4.320 0.000 0.000 0.235 110 K C -0.301 176.311 176.600 0.020 0.000 1.077 110 K CA 0.108 56.409 56.287 0.023 0.000 1.035 110 K CB 0.703 33.210 32.500 0.012 0.000 1.623 110 K HN 0.979 nan 8.250 nan 0.000 0.462 111 S N 0.656 116.373 115.700 0.028 0.000 2.761 111 S HA 0.332 4.802 4.470 0.000 0.000 0.290 111 S C -1.053 173.567 174.600 0.033 0.000 1.222 111 S CA -0.434 57.779 58.200 0.022 0.000 0.954 111 S CB 0.747 63.956 63.200 0.015 0.000 1.281 111 S HN 0.415 nan 8.310 nan 0.000 0.527 112 D N 0.136 120.550 120.400 0.023 0.000 2.516 112 D HA 0.208 4.848 4.640 0.000 0.000 0.241 112 D C -0.633 175.677 176.300 0.015 0.000 1.246 112 D CA -0.133 53.884 54.000 0.028 0.000 0.808 112 D CB 0.522 41.332 40.800 0.017 0.000 1.147 112 D HN 0.216 nan 8.370 nan 0.000 0.527 113 K N 2.082 122.487 120.400 0.008 0.000 2.295 113 K HA 0.306 4.626 4.320 0.000 0.000 0.270 113 K C -2.438 174.161 176.600 -0.001 0.000 1.011 113 K CA -1.503 54.782 56.287 -0.002 0.000 0.953 113 K CB 0.374 32.870 32.500 -0.007 0.000 0.956 113 K HN -0.119 nan 8.250 nan 0.000 0.477 114 P HA -0.002 nan 4.420 nan 0.000 0.266 114 P C -0.865 176.424 177.300 -0.017 0.000 1.195 114 P CA -0.026 63.072 63.100 -0.002 0.000 0.768 114 P CB 0.502 32.201 31.700 -0.000 0.000 0.838 115 V N 3.704 123.610 119.914 -0.013 0.000 2.498 115 V HA 0.279 4.399 4.120 0.000 0.000 0.283 115 V C -0.165 175.908 176.094 -0.035 0.000 1.015 115 V CA -0.622 61.649 62.300 -0.048 0.000 0.867 115 V CB 1.768 33.581 31.823 -0.018 0.000 1.025 115 V HN 0.414 nan 8.190 nan 0.000 0.441 116 V N 1.385 121.243 119.914 -0.093 0.000 2.680 116 V HA 0.775 4.895 4.120 0.000 0.000 0.309 116 V C -0.870 175.143 176.094 -0.135 0.000 1.052 116 V CA -0.713 61.568 62.300 -0.031 0.000 0.908 116 V CB 1.903 33.722 31.823 -0.006 0.000 1.001 116 V HN 0.449 nan 8.190 nan 0.000 0.431 117 F N 3.066 122.986 119.950 -0.050 0.000 2.397 117 F HA 0.820 5.346 4.527 -0.000 0.000 0.331 117 F C 0.215 175.976 175.800 -0.065 0.000 1.090 117 F CA -0.452 57.512 58.000 -0.059 0.000 1.065 117 F CB 2.053 40.993 39.000 -0.101 0.000 1.184 117 F HN 0.596 nan 8.300 nan 0.000 0.499 118 V N 2.182 122.170 119.914 0.123 0.000 2.851 118 V HA 0.906 5.026 4.120 0.000 0.000 0.307 118 V C -1.381 174.757 176.094 0.073 0.000 1.129 118 V CA -0.274 62.058 62.300 0.054 0.000 0.932 118 V CB 1.629 33.463 31.823 0.018 0.000 1.024 118 V HN 1.035 nan 8.190 nan 0.000 0.426 119 A N 4.433 127.279 122.820 0.043 0.000 2.535 119 A HA 1.108 5.428 4.320 0.000 0.000 0.296 119 A C -0.778 176.838 177.584 0.053 0.000 1.248 119 A CA -0.242 51.836 52.037 0.067 0.000 0.686 119 A CB 1.702 20.765 19.000 0.105 0.000 1.315 119 A HN 2.347 nan 8.150 nan 0.000 0.460 120 A N -0.753 122.107 122.820 0.067 0.000 2.520 120 A HA 0.621 4.941 4.320 0.000 0.000 0.298 120 A C 0.006 177.635 177.584 0.075 0.000 1.051 120 A CA -0.418 51.654 52.037 0.057 0.000 0.690 120 A CB 0.990 20.003 19.000 0.021 0.000 1.281 120 A HN 0.702 nan 8.150 nan 0.000 0.402 121 M N 0.501 120.151 119.600 0.083 0.000 2.541 121 M HA 0.100 4.580 4.480 0.000 0.000 0.252 121 M C 0.738 177.066 176.300 0.047 0.000 1.125 121 M CA 0.956 56.310 55.300 0.091 0.000 1.091 121 M CB -0.378 32.285 32.600 0.104 0.000 1.420 121 M HN 0.696 nan 8.290 nan 0.000 0.486 122 R N -0.076 120.422 120.500 -0.002 0.000 2.828 122 R HA 0.448 4.788 4.340 0.000 0.000 0.264 122 R C -2.440 173.752 176.300 -0.180 0.000 1.022 122 R CA -1.668 54.396 56.100 -0.061 0.000 1.021 122 R CB 0.723 31.000 30.300 -0.037 0.000 1.163 122 R HN -0.100 nan 8.270 nan 0.000 0.494 123 P HA 0.100 nan 4.420 nan 0.000 0.274 123 P C -0.379 176.794 177.300 -0.211 0.000 1.246 123 P CA -0.100 62.734 63.100 -0.443 0.000 0.795 123 P CB 0.759 32.124 31.700 -0.558 0.000 1.006 124 A N 0.752 123.470 122.820 -0.170 0.000 2.066 124 A HA -0.096 4.224 4.320 0.000 0.000 0.218 124 A C 1.763 179.304 177.584 -0.071 0.000 1.157 124 A CA 2.015 53.996 52.037 -0.093 0.000 0.670 124 A CB -1.713 17.246 19.000 -0.069 0.000 0.804 124 A HN 0.631 nan 8.150 nan 0.000 0.453 125 T N -2.547 111.959 114.554 -0.080 0.000 3.113 125 T HA 0.488 4.838 4.350 0.000 0.000 0.256 125 T C 0.791 175.466 174.700 -0.041 0.000 1.131 125 T CA 0.488 62.559 62.100 -0.049 0.000 1.074 125 T CB -0.475 68.371 68.868 -0.037 0.000 0.944 125 T HN 0.546 nan 8.240 nan 0.000 0.516 126 A N 1.319 124.105 122.820 -0.056 0.000 2.351 126 A HA 0.595 4.915 4.320 0.000 0.000 0.257 126 A C 0.357 177.926 177.584 -0.025 0.000 1.087 126 A CA -0.734 51.280 52.037 -0.039 0.000 0.798 126 A CB -0.101 18.869 19.000 -0.050 0.000 1.033 126 A HN 0.579 nan 8.150 nan 0.000 0.488 127 I N 1.261 121.822 120.570 -0.015 0.000 2.618 127 I HA 0.022 4.192 4.170 0.000 0.000 0.284 127 I C 0.826 176.936 176.117 -0.012 0.000 1.146 127 I CA 0.661 61.954 61.300 -0.011 0.000 1.425 127 I CB 0.467 38.464 38.000 -0.006 0.000 1.383 127 I HN 0.824 nan 8.210 nan 0.000 0.562 128 S N 3.574 119.267 115.700 -0.012 0.000 3.587 128 S HA -0.195 4.275 4.470 0.000 0.000 0.337 128 S C 0.480 175.072 174.600 -0.013 0.000 1.119 128 S CA 0.413 58.605 58.200 -0.012 0.000 0.976 128 S CB -1.203 61.992 63.200 -0.008 0.000 0.922 128 S HN 0.917 nan 8.310 nan 0.000 0.503 129 A N 1.791 124.600 122.820 -0.018 0.000 2.567 129 A HA 0.237 4.557 4.320 0.000 0.000 0.240 129 A C 1.232 178.808 177.584 -0.013 0.000 1.053 129 A CA 0.602 52.626 52.037 -0.022 0.000 0.755 129 A CB 0.221 19.201 19.000 -0.032 0.000 0.978 129 A HN 0.609 nan 8.150 nan 0.000 0.507 130 D N 2.564 122.960 120.400 -0.007 0.000 2.340 130 D HA 0.003 4.643 4.640 0.000 0.000 0.220 130 D C 1.235 177.540 176.300 0.009 0.000 1.039 130 D CA 0.818 54.820 54.000 0.004 0.000 0.866 130 D CB -0.274 40.535 40.800 0.016 0.000 0.913 130 D HN 0.548 nan 8.370 nan 0.000 0.523 131 G N 1.946 110.747 108.800 0.001 0.000 2.414 131 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 131 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 131 G C -0.559 174.352 174.900 0.019 0.000 1.188 131 G CA 0.454 45.559 45.100 0.008 0.000 0.783 131 G HN 0.310 nan 8.290 nan 0.000 0.537 132 P HA -0.160 nan 4.420 nan 0.000 0.213 132 P C 1.995 179.328 177.300 0.055 0.000 1.170 132 P CA 1.423 64.540 63.100 0.028 0.000 0.902 132 P CB -0.122 31.582 31.700 0.007 0.000 0.789 133 M N -0.993 118.625 119.600 0.030 0.000 2.279 133 M HA -0.119 4.361 4.480 0.000 0.000 0.264 133 M C 1.356 177.712 176.300 0.094 0.000 1.062 133 M CA 1.757 57.081 55.300 0.041 0.000 1.099 133 M CB -1.241 31.357 32.600 -0.004 0.000 1.394 133 M HN -0.201 nan 8.290 nan 0.000 0.426 134 N N -0.198 118.539 118.700 0.062 0.000 2.135 134 N HA -0.082 4.658 4.740 0.000 0.000 0.186 134 N C 1.443 176.988 175.510 0.058 0.000 1.027 134 N CA 1.242 54.322 53.050 0.050 0.000 0.849 134 N CB -0.464 38.041 38.487 0.030 0.000 1.002 134 N HN 0.369 nan 8.380 nan 0.000 0.425 135 L N -0.155 121.105 121.223 0.062 0.000 2.141 135 L HA -0.067 4.273 4.340 0.000 0.000 0.209 135 L C 1.921 178.822 176.870 0.052 0.000 1.094 135 L CA 1.447 56.313 54.840 0.044 0.000 0.763 135 L CB -0.928 41.154 42.059 0.039 0.000 0.908 135 L HN 0.248 nan 8.230 nan 0.000 0.437 136 Y N 0.001 120.295 120.300 -0.011 0.000 2.145 136 Y HA -0.078 4.472 4.550 -0.000 0.000 0.286 136 Y C 2.253 178.148 175.900 -0.009 0.000 1.145 136 Y CA 1.902 59.996 58.100 -0.010 0.000 1.148 136 Y CB -0.694 37.761 38.460 -0.008 0.000 0.981 136 Y HN 0.170 nan 8.280 nan 0.000 0.507 137 G N -0.502 108.380 108.800 0.136 0.000 2.484 137 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 137 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 137 G C 1.683 176.553 174.900 -0.051 0.000 1.130 137 G CA 0.672 45.796 45.100 0.041 0.000 0.784 137 G HN 0.605 nan 8.290 nan 0.000 0.543 138 A N 0.268 123.062 122.820 -0.044 0.000 1.872 138 A HA 0.162 4.482 4.320 0.000 0.000 0.214 138 A C 2.527 180.064 177.584 -0.079 0.000 1.187 138 A CA 1.547 53.555 52.037 -0.048 0.000 0.614 138 A CB -0.473 18.510 19.000 -0.029 0.000 0.826 138 A HN 0.209 nan 8.150 nan 0.000 0.442 139 V N 0.499 120.343 119.914 -0.117 0.000 2.427 139 V HA -0.223 3.897 4.120 0.000 0.000 0.248 139 V C 2.497 178.497 176.094 -0.157 0.000 1.051 139 V CA 2.300 64.522 62.300 -0.130 0.000 1.048 139 V CB -0.714 31.020 31.823 -0.148 0.000 0.666 139 V HN 0.656 nan 8.190 nan 0.000 0.456 140 K N 1.410 121.669 120.400 -0.234 0.000 2.044 140 K HA -0.212 4.108 4.320 0.000 0.000 0.210 140 K C 2.004 178.547 176.600 -0.095 0.000 1.049 140 K CA 2.446 58.599 56.287 -0.223 0.000 0.927 140 K CB -0.753 31.579 32.500 -0.279 0.000 0.713 140 K HN 0.453 nan 8.250 nan 0.000 0.443 141 V N -1.555 118.326 119.914 -0.055 0.000 2.307 141 V HA -0.052 4.068 4.120 0.000 0.000 0.245 141 V C 2.246 178.346 176.094 0.009 0.000 1.045 141 V CA 1.667 63.972 62.300 0.009 0.000 1.024 141 V CB -1.484 30.357 31.823 0.030 0.000 0.651 141 V HN 0.326 nan 8.190 nan 0.000 0.449 142 A N 1.216 124.024 122.820 -0.020 0.000 1.873 142 A HA -0.129 4.191 4.320 0.000 0.000 0.218 142 A C 2.557 180.124 177.584 -0.027 0.000 1.193 142 A CA 3.239 55.262 52.037 -0.024 0.000 0.629 142 A CB -1.414 17.559 19.000 -0.044 0.000 0.826 142 A HN 1.100 nan 8.150 nan 0.000 0.447 143 A N -0.592 122.202 122.820 -0.043 0.000 1.986 143 A HA -0.129 4.191 4.320 0.000 0.000 0.220 143 A C 1.317 178.884 177.584 -0.028 0.000 1.171 143 A CA 1.343 53.355 52.037 -0.042 0.000 0.640 143 A CB -0.591 18.373 19.000 -0.060 0.000 0.811 143 A HN 0.596 nan 8.150 nan 0.000 0.451 144 D N -0.822 119.568 120.400 -0.017 0.000 2.399 144 D HA 0.084 4.724 4.640 0.000 0.000 0.241 144 D C 0.500 176.794 176.300 -0.012 0.000 1.133 144 D CA -0.017 53.980 54.000 -0.005 0.000 0.890 144 D CB 0.678 41.493 40.800 0.026 0.000 1.201 144 D HN 0.016 nan 8.370 nan 0.000 0.432 145 K N 2.020 122.406 120.400 -0.023 0.000 2.356 145 K HA -0.021 4.299 4.320 0.000 0.000 0.195 145 K C 1.104 177.668 176.600 -0.060 0.000 1.037 145 K CA 0.115 56.381 56.287 -0.035 0.000 1.014 145 K CB -0.177 32.304 32.500 -0.033 0.000 0.815 145 K HN 0.490 nan 8.250 nan 0.000 0.507 146 N N 1.086 119.737 118.700 -0.082 0.000 2.362 146 N HA 0.009 4.749 4.740 0.000 0.000 0.211 146 N C -0.049 175.290 175.510 -0.284 0.000 1.170 146 N CA -0.104 52.845 53.050 -0.168 0.000 0.828 146 N CB 0.255 38.634 38.487 -0.181 0.000 1.034 146 N HN -0.105 nan 8.380 nan 0.000 0.475 147 S N -0.340 115.275 115.700 -0.142 0.000 2.539 147 S HA 0.210 4.680 4.470 0.000 0.000 0.221 147 S C 0.224 174.792 174.600 -0.053 0.000 0.987 147 S CA -0.339 57.809 58.200 -0.088 0.000 0.929 147 S CB 0.450 63.682 63.200 0.054 0.000 0.832 147 S HN 0.294 nan 8.310 nan 0.000 0.492 148 R N 0.552 121.014 120.500 -0.063 0.000 2.531 148 R HA 0.504 4.844 4.340 0.000 0.000 0.273 148 R C 1.334 177.626 176.300 -0.014 0.000 1.070 148 R CA 0.495 56.579 56.100 -0.028 0.000 1.112 148 R CB 0.167 30.452 30.300 -0.026 0.000 1.049 148 R HN 0.159 nan 8.270 nan 0.000 0.508 149 G N 1.090 109.907 108.800 0.029 0.000 2.187 149 G HA2 -0.363 3.597 3.960 0.000 0.000 0.261 149 G HA3 -0.363 3.597 3.960 0.000 0.000 0.261 149 G C 0.714 175.687 174.900 0.122 0.000 1.000 149 G CA 0.688 45.838 45.100 0.084 0.000 0.718 149 G HN 0.635 nan 8.290 nan 0.000 0.519 150 R N -0.038 120.493 120.500 0.051 0.000 2.334 150 R HA 0.448 4.788 4.340 0.000 0.000 0.212 150 R C 1.402 177.634 176.300 -0.113 0.000 0.897 150 R CA 0.582 56.702 56.100 0.034 0.000 1.056 150 R CB 0.408 30.732 30.300 0.040 0.000 1.046 150 R HN 1.434 nan 8.270 nan 0.000 0.513 151 G N 0.728 109.362 108.800 -0.276 0.000 2.690 151 G HA2 -0.217 3.743 3.960 0.000 0.000 0.686 151 G HA3 -0.217 3.743 3.960 0.000 0.000 0.686 151 G C -0.336 174.458 174.900 -0.176 0.000 1.277 151 G CA -0.890 43.891 45.100 -0.532 0.000 0.799 151 G HN -0.000 nan 8.290 nan 0.000 0.613 152 V N 1.210 121.057 119.914 -0.111 0.000 2.720 152 V HA 0.264 4.384 4.120 0.000 0.000 0.307 152 V C 1.175 177.299 176.094 0.050 0.000 1.071 152 V CA 0.793 63.111 62.300 0.031 0.000 1.199 152 V CB 0.300 32.186 31.823 0.104 0.000 0.900 152 V HN 0.671 nan 8.190 nan 0.000 0.494 153 L N 5.363 126.649 121.223 0.104 0.000 2.346 153 L HA 0.706 5.046 4.340 0.000 0.000 0.274 153 L C -0.571 176.372 176.870 0.121 0.000 1.007 153 L CA -0.810 54.087 54.840 0.095 0.000 0.818 153 L CB 1.896 44.006 42.059 0.085 0.000 1.284 153 L HN 0.316 nan 8.230 nan 0.000 0.424 154 V N 2.762 122.712 119.914 0.060 0.000 2.417 154 V HA 0.523 4.643 4.120 0.000 0.000 0.291 154 V C -0.231 175.848 176.094 -0.025 0.000 1.024 154 V CA -0.653 61.650 62.300 0.005 0.000 0.861 154 V CB 2.012 33.776 31.823 -0.098 0.000 0.985 154 V HN 0.470 nan 8.190 nan 0.000 0.436 155 V N 6.505 126.394 119.914 -0.041 0.000 2.443 155 V HA 0.658 4.778 4.120 0.000 0.000 0.293 155 V C -0.585 175.465 176.094 -0.073 0.000 1.021 155 V CA -0.331 61.936 62.300 -0.054 0.000 0.848 155 V CB 1.488 33.295 31.823 -0.027 0.000 0.998 155 V HN 0.708 nan 8.190 nan 0.000 0.424 156 L N 3.469 124.644 121.223 -0.081 0.000 2.549 156 L HA 0.538 4.878 4.340 0.000 0.000 0.259 156 L C 0.180 177.030 176.870 -0.033 0.000 0.934 156 L CA -0.517 54.295 54.840 -0.046 0.000 0.865 156 L CB 2.098 44.128 42.059 -0.048 0.000 1.352 156 L HN 0.653 nan 8.230 nan 0.000 0.410 157 N N 2.149 120.844 118.700 -0.008 0.000 2.740 157 N HA -0.231 4.509 4.740 0.000 0.000 0.248 157 N C -0.179 175.294 175.510 -0.062 0.000 1.062 157 N CA 1.309 54.350 53.050 -0.014 0.000 0.704 157 N CB -0.710 37.785 38.487 0.015 0.000 0.968 157 N HN 0.838 nan 8.380 nan 0.000 0.547 158 D N -3.153 117.210 120.400 -0.062 0.000 3.070 158 D HA -0.200 4.440 4.640 0.000 0.000 0.210 158 D C -0.293 175.908 176.300 -0.164 0.000 1.103 158 D CA 1.121 55.072 54.000 -0.082 0.000 0.980 158 D CB -0.645 40.114 40.800 -0.068 0.000 1.100 158 D HN 0.569 nan 8.370 nan 0.000 0.423 159 R N -0.345 120.019 120.500 -0.228 0.000 2.803 159 R HA 0.750 5.090 4.340 0.000 0.000 0.276 159 R C -0.114 176.053 176.300 -0.221 0.000 0.978 159 R CA -0.408 55.465 56.100 -0.379 0.000 0.939 159 R CB 1.427 31.210 30.300 -0.862 0.000 1.179 159 R HN -0.038 nan 8.270 nan 0.000 0.472 160 I N 1.695 122.162 120.570 -0.172 0.000 2.437 160 I HA 0.459 4.629 4.170 0.000 0.000 0.279 160 I C 0.166 176.331 176.117 0.080 0.000 1.028 160 I CA -0.460 60.806 61.300 -0.056 0.000 1.142 160 I CB 1.975 39.900 38.000 -0.124 0.000 1.266 160 I HN 0.619 nan 8.210 nan 0.000 0.461 161 G N 2.867 111.760 108.800 0.155 0.000 2.454 161 G HA2 0.506 4.466 3.960 0.000 0.000 0.329 161 G HA3 0.506 4.466 3.960 0.000 0.000 0.329 161 G C -0.773 174.223 174.900 0.159 0.000 1.177 161 G CA -0.449 44.802 45.100 0.252 0.000 0.951 161 G HN 0.414 nan 8.290 nan 0.000 0.485 162 S N -0.723 115.082 115.700 0.175 0.000 2.592 162 S HA 0.437 4.907 4.470 0.000 0.000 0.271 162 S C 1.587 176.201 174.600 0.025 0.000 1.326 162 S CA 0.239 58.489 58.200 0.082 0.000 1.024 162 S CB 1.111 64.346 63.200 0.058 0.000 0.921 162 S HN 1.100 nan 8.310 nan 0.000 0.527 163 A N 4.021 126.819 122.820 -0.036 0.000 2.067 163 A HA 0.096 4.416 4.320 0.000 0.000 0.217 163 A C 2.093 179.613 177.584 -0.107 0.000 1.156 163 A CA 0.440 52.453 52.037 -0.040 0.000 0.683 163 A CB -0.331 18.670 19.000 0.001 0.000 0.808 163 A HN 0.727 nan 8.150 nan 0.000 0.455 164 R N -1.391 118.951 120.500 -0.263 0.000 2.299 164 R HA 0.063 4.403 4.340 0.000 0.000 0.197 164 R C 0.287 176.292 176.300 -0.492 0.000 0.971 164 R CA 0.831 56.635 56.100 -0.495 0.000 1.030 164 R CB -0.303 29.626 30.300 -0.619 0.000 0.932 164 R HN 0.523 nan 8.270 nan 0.000 0.477 165 F N -0.853 119.060 119.950 -0.061 0.000 2.581 165 F HA 0.268 4.794 4.527 -0.001 0.000 0.278 165 F C 1.016 176.800 175.800 -0.027 0.000 1.000 165 F CA -1.057 56.913 58.000 -0.050 0.000 1.230 165 F CB -0.359 38.625 39.000 -0.027 0.000 1.008 165 F HN -0.288 nan 8.300 nan 0.000 0.695 166 I N 1.339 122.029 120.570 0.199 0.000 2.932 166 I HA 0.127 4.297 4.170 0.000 0.000 0.295 166 I C 0.628 176.858 176.117 0.189 0.000 1.227 166 I CA 0.609 62.024 61.300 0.193 0.000 1.429 166 I CB 0.143 38.256 38.000 0.188 0.000 1.339 166 I HN 0.166 nan 8.210 nan 0.000 0.589 167 S N 5.303 121.158 115.700 0.258 0.000 2.552 167 S HA 0.275 4.745 4.470 0.000 0.000 0.272 167 S C -0.742 173.849 174.600 -0.016 0.000 1.150 167 S CA -1.001 57.302 58.200 0.171 0.000 0.849 167 S CB 1.165 64.398 63.200 0.055 0.000 1.113 167 S HN 0.592 nan 8.310 nan 0.000 0.458 168 K N 2.650 122.889 120.400 -0.268 0.000 2.278 168 K HA 0.266 4.586 4.320 0.000 0.000 0.289 168 K C 0.862 177.249 176.600 -0.355 0.000 1.080 168 K CA 0.119 55.958 56.287 -0.746 0.000 0.934 168 K CB -0.016 32.140 32.500 -0.573 0.000 1.093 168 K HN 0.678 nan 8.250 nan 0.000 0.459 169 T N 2.628 117.000 114.554 -0.303 0.000 2.668 169 T HA -0.089 4.261 4.350 0.000 0.000 0.258 169 T C 0.809 175.432 174.700 -0.128 0.000 1.051 169 T CA 0.714 62.724 62.100 -0.151 0.000 1.155 169 T CB -0.082 68.731 68.868 -0.092 0.000 0.864 169 T HN 0.576 nan 8.240 nan 0.000 0.413 170 N N 0.061 118.681 118.700 -0.133 0.000 2.476 170 N HA 0.381 5.121 4.740 0.000 0.000 0.275 170 N C 0.796 176.244 175.510 -0.103 0.000 1.190 170 N CA 0.234 53.231 53.050 -0.090 0.000 0.977 170 N CB 1.583 40.036 38.487 -0.058 0.000 1.200 170 N HN 0.208 nan 8.380 nan 0.000 0.515 171 A N 0.809 123.590 122.820 -0.065 0.000 1.984 171 A HA 0.078 4.398 4.320 0.000 0.000 0.214 171 A C 1.524 179.090 177.584 -0.032 0.000 1.173 171 A CA 0.984 52.988 52.037 -0.054 0.000 0.673 171 A CB 0.048 19.025 19.000 -0.039 0.000 0.830 171 A HN 0.624 nan 8.150 nan 0.000 0.453 172 S N -1.099 114.590 115.700 -0.019 0.000 2.628 172 S HA 0.086 4.556 4.470 0.000 0.000 0.246 172 S C 0.898 175.506 174.600 0.013 0.000 1.062 172 S CA 0.327 58.530 58.200 0.005 0.000 1.028 172 S CB 0.045 63.251 63.200 0.009 0.000 0.985 172 S HN 0.751 nan 8.310 nan 0.000 0.551 173 T N 1.015 115.570 114.554 0.002 0.000 2.791 173 T HA 0.225 4.575 4.350 0.000 0.000 0.323 173 T C 0.926 175.645 174.700 0.031 0.000 1.082 173 T CA -0.214 61.894 62.100 0.013 0.000 1.084 173 T CB 0.388 69.260 68.868 0.006 0.000 0.992 173 T HN -0.035 nan 8.240 nan 0.000 0.547 174 L N 0.683 121.930 121.223 0.040 0.000 2.341 174 L HA 0.179 4.519 4.340 0.000 0.000 0.214 174 L C 1.528 178.446 176.870 0.081 0.000 1.115 174 L CA 1.285 56.160 54.840 0.058 0.000 0.820 174 L CB -0.308 41.776 42.059 0.042 0.000 0.944 174 L HN 0.931 nan 8.230 nan 0.000 0.452 175 D N -2.377 118.064 120.400 0.068 0.000 3.058 175 D HA -0.027 4.613 4.640 0.000 0.000 0.272 175 D C 1.304 177.660 176.300 0.093 0.000 1.350 175 D CA 0.333 54.388 54.000 0.091 0.000 0.863 175 D CB 0.111 40.953 40.800 0.069 0.000 1.064 175 D HN 0.046 nan 8.370 nan 0.000 0.488 176 T N -0.491 114.104 114.554 0.068 0.000 2.737 176 T HA -0.066 4.284 4.350 0.000 0.000 0.265 176 T C 0.475 175.124 174.700 -0.085 0.000 1.038 176 T CA 0.467 62.529 62.100 -0.062 0.000 1.144 176 T CB -0.473 68.259 68.868 -0.225 0.000 0.866 176 T HN 0.128 nan 8.240 nan 0.000 0.434 177 F N 2.953 122.958 119.950 0.091 0.000 2.518 177 F HA 0.339 4.866 4.527 0.000 0.000 0.375 177 F C 0.807 176.718 175.800 0.185 0.000 1.097 177 F CA 0.206 58.278 58.000 0.120 0.000 1.108 177 F CB 0.136 39.212 39.000 0.125 0.000 1.078 177 F HN 0.115 nan 8.300 nan 0.000 0.564 178 K N 1.731 122.250 120.400 0.198 0.000 2.399 178 K HA 0.903 5.223 4.320 0.000 0.000 0.260 178 K C -0.995 175.583 176.600 -0.037 0.000 1.049 178 K CA -1.310 55.006 56.287 0.050 0.000 0.890 178 K CB 2.136 34.635 32.500 -0.001 0.000 1.430 178 K HN 0.327 nan 8.250 nan 0.000 0.459 179 A N 1.409 124.122 122.820 -0.178 0.000 3.422 179 A HA 0.324 4.644 4.320 0.000 0.000 0.271 179 A C -2.373 175.094 177.584 -0.196 0.000 1.104 179 A CA -1.074 50.871 52.037 -0.154 0.000 0.899 179 A CB 0.060 18.965 19.000 -0.159 0.000 1.309 179 A HN 0.440 nan 8.150 nan 0.000 0.580 180 P HA -0.299 nan 4.420 nan 0.000 0.227 180 P C 1.196 178.414 177.300 -0.137 0.000 1.141 180 P CA 2.035 65.063 63.100 -0.121 0.000 0.964 180 P CB 0.345 31.995 31.700 -0.083 0.000 0.784 181 E N -1.712 118.397 120.200 -0.152 0.000 2.340 181 E HA -0.040 4.310 4.350 0.000 0.000 0.194 181 E C 1.699 178.159 176.600 -0.234 0.000 0.996 181 E CA 0.699 57.001 56.400 -0.163 0.000 0.869 181 E CB 0.028 29.644 29.700 -0.140 0.000 0.835 181 E HN 0.367 nan 8.360 nan 0.000 0.493 182 E N 0.015 120.018 120.200 -0.329 0.000 2.162 182 E HA 0.218 4.568 4.350 0.000 0.000 0.193 182 E C 0.861 177.286 176.600 -0.292 0.000 0.953 182 E CA 0.750 56.879 56.400 -0.452 0.000 0.849 182 E CB 0.355 29.495 29.700 -0.934 0.000 0.810 182 E HN 0.219 nan 8.360 nan 0.000 0.470 183 G N -0.576 108.050 108.800 -0.290 0.000 2.685 183 G HA2 -0.219 3.741 3.960 0.000 0.000 0.387 183 G HA3 -0.219 3.741 3.960 0.000 0.000 0.387 183 G C -1.106 173.632 174.900 -0.270 0.000 1.324 183 G CA -0.601 44.316 45.100 -0.306 0.000 0.878 183 G HN 0.043 nan 8.290 nan 0.000 0.527 184 Y N -0.428 119.889 120.300 0.029 0.000 2.335 184 Y HA 0.618 5.168 4.550 -0.001 0.000 0.323 184 Y C 1.832 177.761 175.900 0.049 0.000 1.224 184 Y CA -0.738 57.388 58.100 0.043 0.000 1.241 184 Y CB 1.127 39.599 38.460 0.019 0.000 1.235 184 Y HN 0.432 nan 8.280 nan 0.000 0.492 185 L N 0.853 122.217 121.223 0.236 0.000 2.162 185 L HA 0.257 4.597 4.340 0.000 0.000 0.205 185 L C 1.039 177.955 176.870 0.077 0.000 1.086 185 L CA 0.865 55.807 54.840 0.170 0.000 0.778 185 L CB -0.146 42.027 42.059 0.190 0.000 0.928 185 L HN 0.802 nan 8.230 nan 0.000 0.446 186 G N -0.845 107.938 108.800 -0.029 0.000 2.649 186 G HA2 0.530 4.490 3.960 0.000 0.000 0.290 186 G HA3 0.530 4.490 3.960 0.000 0.000 0.290 186 G C -1.718 173.096 174.900 -0.143 0.000 1.426 186 G CA 0.010 45.004 45.100 -0.177 0.000 0.794 186 G HN -0.138 nan 8.290 nan 0.000 0.483 187 V N -2.500 117.345 119.914 -0.115 0.000 3.130 187 V HA 0.855 4.975 4.120 0.000 0.000 0.310 187 V C -0.928 175.157 176.094 -0.016 0.000 1.158 187 V CA -1.254 60.988 62.300 -0.096 0.000 1.029 187 V CB 1.978 33.745 31.823 -0.094 0.000 1.057 187 V HN 0.754 nan 8.190 nan 0.000 0.436 188 I N 2.888 123.449 120.570 -0.015 0.000 2.495 188 I HA 0.519 4.689 4.170 0.000 0.000 0.277 188 I C -1.382 174.772 176.117 0.063 0.000 1.045 188 I CA -0.098 61.236 61.300 0.055 0.000 1.135 188 I CB 1.326 39.347 38.000 0.034 0.000 1.241 188 I HN 0.443 nan 8.210 nan 0.000 0.469 189 I N 4.525 125.164 120.570 0.116 0.000 2.418 189 I HA 0.518 4.688 4.170 0.000 0.000 0.287 189 I C 0.884 177.076 176.117 0.126 0.000 1.008 189 I CA -0.390 60.953 61.300 0.071 0.000 1.104 189 I CB 1.766 39.752 38.000 -0.023 0.000 1.264 189 I HN 0.683 nan 8.210 nan 0.000 0.438 190 G N 4.032 112.879 108.800 0.077 0.000 2.314 190 G HA2 -0.277 3.683 3.960 0.000 0.000 0.292 190 G HA3 -0.277 3.683 3.960 0.000 0.000 0.292 190 G C 0.345 175.300 174.900 0.092 0.000 1.059 190 G CA 0.303 45.448 45.100 0.074 0.000 0.982 190 G HN 0.825 nan 8.290 nan 0.000 0.505 191 D N -1.726 118.737 120.400 0.105 0.000 2.837 191 D HA -0.160 4.480 4.640 0.000 0.000 0.230 191 D C 0.453 176.812 176.300 0.099 0.000 1.152 191 D CA 2.218 56.295 54.000 0.129 0.000 0.736 191 D CB -0.401 40.466 40.800 0.113 0.000 1.084 191 D HN 1.023 nan 8.370 nan 0.000 0.429 192 K N 0.275 120.738 120.400 0.106 0.000 2.498 192 K HA 0.578 4.898 4.320 0.000 0.000 0.254 192 K C -0.844 175.781 176.600 0.041 0.000 0.933 192 K CA -0.803 55.502 56.287 0.030 0.000 0.806 192 K CB 1.293 33.775 32.500 -0.030 0.000 1.301 192 K HN 0.000 nan 8.250 nan 0.000 0.432 193 I N 3.540 124.078 120.570 -0.053 0.000 2.440 193 I HA 0.264 4.434 4.170 0.000 0.000 0.294 193 I C -1.002 175.045 176.117 -0.117 0.000 0.995 193 I CA -0.714 60.582 61.300 -0.008 0.000 1.306 193 I CB 0.761 38.786 38.000 0.043 0.000 1.407 193 I HN 0.527 nan 8.210 nan 0.000 0.501 194 Y N 4.982 125.257 120.300 -0.041 0.000 2.329 194 Y HA 0.443 4.994 4.550 0.000 0.000 0.328 194 Y C -0.694 175.162 175.900 -0.073 0.000 0.992 194 Y CA -0.624 57.479 58.100 0.005 0.000 1.151 194 Y CB 1.146 39.604 38.460 -0.004 0.000 1.150 194 Y HN 0.319 nan 8.280 nan 0.000 0.450 195 Y N 2.001 122.387 120.300 0.144 0.000 2.488 195 Y HA 0.386 4.936 4.550 0.001 0.000 0.325 195 Y C 0.996 176.965 175.900 0.115 0.000 1.204 195 Y CA -0.377 57.790 58.100 0.111 0.000 1.229 195 Y CB 1.765 40.267 38.460 0.069 0.000 1.274 195 Y HN 0.649 nan 8.280 nan 0.000 0.493 196 Q N -1.780 118.173 119.800 0.254 0.000 1.897 196 Q HA 0.249 4.589 4.340 0.000 0.000 0.200 196 Q C -0.563 175.529 176.000 0.153 0.000 0.677 196 Q CA -0.048 55.859 55.803 0.173 0.000 0.808 196 Q CB 0.926 29.742 28.738 0.130 0.000 1.229 196 Q HN 0.520 nan 8.270 nan 0.000 0.421 197 T N 1.058 115.718 114.554 0.177 0.000 2.893 197 T HA 0.628 4.978 4.350 0.000 0.000 0.291 197 T C -1.255 173.554 174.700 0.180 0.000 1.028 197 T CA -0.598 61.595 62.100 0.155 0.000 0.995 197 T CB 2.191 71.141 68.868 0.137 0.000 1.051 197 T HN 0.092 nan 8.240 nan 0.000 0.470 198 R N 1.293 121.883 120.500 0.150 0.000 2.599 198 R HA 0.528 4.868 4.340 0.000 0.000 0.295 198 R C -0.901 175.496 176.300 0.161 0.000 0.963 198 R CA -1.008 55.179 56.100 0.146 0.000 0.883 198 R CB 1.776 32.140 30.300 0.108 0.000 1.171 198 R HN 0.406 nan 8.270 nan 0.000 0.450 199 L N 1.826 123.149 121.223 0.167 0.000 2.456 199 L HA 0.060 4.400 4.340 0.000 0.000 0.272 199 L C 0.059 177.022 176.870 0.154 0.000 1.189 199 L CA 0.846 55.792 54.840 0.176 0.000 0.846 199 L CB 0.448 42.569 42.059 0.102 0.000 1.111 199 L HN 0.551 nan 8.230 nan 0.000 0.475 200 D N 4.446 124.942 120.400 0.160 0.000 3.068 200 D HA 0.289 4.929 4.640 0.000 0.000 0.327 200 D C -0.775 175.569 176.300 0.074 0.000 1.361 200 D CA 0.010 54.075 54.000 0.107 0.000 0.877 200 D CB 0.074 40.938 40.800 0.108 0.000 1.088 200 D HN 0.490 nan 8.370 nan 0.000 0.489 201 K N -0.519 119.910 120.400 0.050 0.000 2.522 201 K HA 0.326 4.646 4.320 0.000 0.000 0.275 201 K C -0.520 176.023 176.600 -0.096 0.000 1.006 201 K CA -1.071 55.205 56.287 -0.018 0.000 0.890 201 K CB 2.389 34.889 32.500 -0.000 0.000 1.475 201 K HN -0.066 nan 8.250 nan 0.000 0.441 202 V N 0.256 120.011 119.914 -0.266 0.000 2.572 202 V HA 0.365 4.485 4.120 0.000 0.000 0.291 202 V C -0.496 175.443 176.094 -0.257 0.000 1.039 202 V CA 0.374 62.433 62.300 -0.401 0.000 1.055 202 V CB -0.122 31.298 31.823 -0.670 0.000 0.969 202 V HN 0.977 nan 8.190 nan 0.000 0.482 203 H N 1.008 120.001 119.070 -0.128 0.000 2.905 203 H HA 0.640 5.195 4.556 -0.000 0.000 0.280 203 H C 0.790 176.111 175.328 -0.011 0.000 1.445 203 H CA 0.143 56.172 56.048 -0.031 0.000 1.165 203 H CB 0.538 30.287 29.762 -0.021 0.000 1.857 203 H HN 1.015 nan 8.280 nan 0.000 0.567 204 T N -2.683 112.061 114.554 0.316 0.000 12.137 204 T HA -0.409 3.941 4.350 0.000 0.000 0.392 204 T C 1.587 176.336 174.700 0.082 0.000 1.476 204 T CA 3.189 65.407 62.100 0.198 0.000 2.238 204 T CB -2.441 66.586 68.868 0.266 0.000 2.663 204 T HN 0.778 nan 8.240 nan 0.000 0.680 205 T N 2.022 116.601 114.554 0.041 0.000 2.590 205 T HA 0.019 4.369 4.350 0.000 0.000 0.257 205 T C 2.092 176.759 174.700 -0.054 0.000 1.080 205 T CA 1.522 63.613 62.100 -0.016 0.000 1.180 205 T CB -0.441 68.407 68.868 -0.032 0.000 0.865 205 T HN 0.534 nan 8.240 nan 0.000 0.403 206 R N 1.386 121.819 120.500 -0.111 0.000 2.332 206 R HA -0.030 4.310 4.340 0.000 0.000 0.239 206 R C 1.341 177.578 176.300 -0.105 0.000 1.160 206 R CA 0.120 56.142 56.100 -0.131 0.000 1.020 206 R CB -0.422 29.758 30.300 -0.199 0.000 0.859 206 R HN 0.221 nan 8.270 nan 0.000 0.478 207 S N -0.164 115.513 115.700 -0.037 0.000 2.579 207 S HA 0.024 4.494 4.470 0.000 0.000 0.275 207 S C 0.646 175.185 174.600 -0.102 0.000 1.345 207 S CA -0.394 57.843 58.200 0.062 0.000 1.031 207 S CB 1.543 64.857 63.200 0.189 0.000 0.892 207 S HN 0.027 nan 8.310 nan 0.000 0.529 208 V N 4.930 124.632 119.914 -0.353 0.000 3.099 208 V HA 0.423 4.543 4.120 0.000 0.000 0.356 208 V C -1.393 174.178 176.094 -0.871 0.000 1.364 208 V CA -0.244 61.704 62.300 -0.586 0.000 1.229 208 V CB -1.102 30.347 31.823 -0.624 0.000 1.227 208 V HN 0.710 nan 8.190 nan 0.000 0.493 209 F N 0.481 120.347 119.950 -0.140 0.000 2.507 209 F HA 0.610 5.137 4.527 -0.000 0.000 0.325 209 F C -0.029 175.698 175.800 -0.121 0.000 1.116 209 F CA -1.193 56.709 58.000 -0.164 0.000 0.930 209 F CB 1.652 40.493 39.000 -0.265 0.000 1.146 209 F HN -0.043 nan 8.300 nan 0.000 0.447 210 D N 2.396 122.844 120.400 0.079 0.000 2.855 210 D HA 0.313 4.953 4.640 0.000 0.000 0.241 210 D C -0.325 176.002 176.300 0.044 0.000 1.277 210 D CA -0.207 53.816 54.000 0.038 0.000 0.918 210 D CB 2.433 43.241 40.800 0.014 0.000 1.462 210 D HN 0.472 nan 8.370 nan 0.000 0.559 211 V N 1.519 121.457 119.914 0.041 0.000 3.177 211 V HA 0.181 4.301 4.120 0.000 0.000 0.342 211 V C 1.453 177.585 176.094 0.064 0.000 1.379 211 V CA -0.033 62.304 62.300 0.061 0.000 1.191 211 V CB -0.047 31.833 31.823 0.095 0.000 1.167 211 V HN 0.440 nan 8.190 nan 0.000 0.471 212 T N 1.784 116.367 114.554 0.048 0.000 2.833 212 T HA -0.102 4.248 4.350 0.000 0.000 0.269 212 T C 1.062 175.785 174.700 0.038 0.000 1.054 212 T CA 2.347 64.472 62.100 0.042 0.000 1.135 212 T CB -0.352 68.534 68.868 0.030 0.000 0.869 212 T HN 0.638 nan 8.240 nan 0.000 0.466 213 N N 0.792 119.514 118.700 0.037 0.000 2.538 213 N HA 0.328 5.068 4.740 0.000 0.000 0.291 213 N C -1.329 174.204 175.510 0.039 0.000 1.323 213 N CA -0.102 52.968 53.050 0.033 0.000 0.934 213 N CB 0.959 39.462 38.487 0.027 0.000 1.255 213 N HN 0.105 nan 8.380 nan 0.000 0.509 214 V N 0.351 120.294 119.914 0.048 0.000 2.628 214 V HA 0.296 4.416 4.120 0.000 0.000 0.306 214 V C 0.230 176.354 176.094 0.051 0.000 1.045 214 V CA -0.643 61.688 62.300 0.053 0.000 0.905 214 V CB 2.040 33.904 31.823 0.068 0.000 0.997 214 V HN 0.293 nan 8.190 nan 0.000 0.436 215 D N 1.628 122.055 120.400 0.045 0.000 2.514 215 D HA 0.186 4.826 4.640 0.000 0.000 0.249 215 D C 0.434 176.758 176.300 0.040 0.000 1.036 215 D CA 0.056 54.080 54.000 0.039 0.000 0.911 215 D CB 0.649 41.468 40.800 0.031 0.000 1.145 215 D HN 0.422 nan 8.370 nan 0.000 0.495 216 K N 0.203 120.629 120.400 0.044 0.000 2.501 216 K HA 0.472 4.792 4.320 0.000 0.000 0.252 216 K C -1.444 175.189 176.600 0.054 0.000 0.934 216 K CA -0.700 55.614 56.287 0.044 0.000 0.797 216 K CB 1.942 34.464 32.500 0.037 0.000 1.270 216 K HN -0.027 nan 8.250 nan 0.000 0.431 217 L N 3.308 124.567 121.223 0.061 0.000 2.400 217 L HA 0.556 4.896 4.340 0.000 0.000 0.264 217 L C -2.010 174.896 176.870 0.060 0.000 1.061 217 L CA -2.229 52.653 54.840 0.071 0.000 0.799 217 L CB 1.271 43.389 42.059 0.098 0.000 1.240 217 L HN 0.576 nan 8.230 nan 0.000 0.461 218 P HA 0.251 nan 4.420 nan 0.000 0.285 218 P C -1.109 176.226 177.300 0.058 0.000 1.259 218 P CA -0.429 62.704 63.100 0.055 0.000 0.794 218 P CB 1.104 32.837 31.700 0.054 0.000 0.940 219 A N 2.768 125.621 122.820 0.055 0.000 2.401 219 A HA 0.487 4.807 4.320 0.000 0.000 0.259 219 A C -0.311 177.308 177.584 0.058 0.000 1.103 219 A CA -0.058 52.013 52.037 0.056 0.000 0.789 219 A CB 0.013 19.046 19.000 0.055 0.000 1.035 219 A HN 0.392 nan 8.150 nan 0.000 0.491 220 V N 3.694 123.643 119.914 0.059 0.000 2.623 220 V HA 0.370 4.490 4.120 0.000 0.000 0.304 220 V C -1.064 175.064 176.094 0.056 0.000 1.054 220 V CA -0.888 61.449 62.300 0.063 0.000 0.882 220 V CB 2.001 33.869 31.823 0.075 0.000 1.002 220 V HN 0.946 nan 8.190 nan 0.000 0.424 221 D N 3.366 123.796 120.400 0.049 0.000 2.299 221 D HA 0.673 5.313 4.640 0.000 0.000 0.243 221 D C -0.529 175.797 176.300 0.044 0.000 0.982 221 D CA -0.271 53.750 54.000 0.036 0.000 0.924 221 D CB 2.661 43.467 40.800 0.011 0.000 1.238 221 D HN 0.353 nan 8.370 nan 0.000 0.484 222 I N 1.297 121.891 120.570 0.041 0.000 2.433 222 I HA 0.344 4.514 4.170 0.000 0.000 0.292 222 I C -0.482 175.664 176.117 0.048 0.000 1.001 222 I CA -0.854 60.481 61.300 0.058 0.000 1.119 222 I CB 1.741 39.783 38.000 0.071 0.000 1.289 222 I HN 0.019 nan 8.210 nan 0.000 0.438 223 I N 5.640 126.247 120.570 0.062 0.000 2.406 223 I HA 0.299 4.469 4.170 0.000 0.000 0.290 223 I C -0.258 175.950 176.117 0.151 0.000 0.999 223 I CA -0.706 60.619 61.300 0.040 0.000 1.124 223 I CB 1.437 39.347 38.000 -0.150 0.000 1.289 223 I HN 0.473 nan 8.210 nan 0.000 0.441 224 Y N 4.172 124.502 120.300 0.049 0.000 2.281 224 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 224 Y C 0.849 176.808 175.900 0.099 0.000 1.304 224 Y CA 0.090 58.236 58.100 0.076 0.000 1.465 224 Y CB 1.347 39.912 38.460 0.174 0.000 1.350 224 Y HN 0.606 nan 8.280 nan 0.000 0.575 225 G N 2.301 110.913 108.800 -0.314 0.000 2.609 225 G HA2 0.538 4.498 3.960 0.000 0.000 0.308 225 G HA3 0.538 4.498 3.960 0.000 0.000 0.308 225 G C -2.180 172.753 174.900 0.054 0.000 1.369 225 G CA -0.503 44.522 45.100 -0.126 0.000 0.958 225 G HN 0.672 nan 8.290 nan 0.000 0.499 226 Y N -1.181 119.177 120.300 0.096 0.000 2.744 226 Y HA 0.517 5.067 4.550 -0.000 0.000 0.330 226 Y C 1.244 177.191 175.900 0.077 0.000 1.263 226 Y CA -1.218 56.943 58.100 0.101 0.000 1.065 226 Y CB 0.561 39.120 38.460 0.165 0.000 1.306 226 Y HN 0.405 nan 8.280 nan 0.000 0.459 227 Q N 0.339 120.316 119.800 0.295 0.000 1.900 227 Q HA -0.150 4.190 4.340 0.000 0.000 0.219 227 Q C -0.300 175.778 176.000 0.131 0.000 1.012 227 Q CA 2.046 57.950 55.803 0.168 0.000 0.876 227 Q CB -0.250 28.576 28.738 0.145 0.000 0.952 227 Q HN 0.688 nan 8.270 nan 0.000 0.419 228 D N 2.258 122.784 120.400 0.210 0.000 2.943 228 D HA 0.050 4.690 4.640 0.000 0.000 0.249 228 D C -0.956 175.410 176.300 0.111 0.000 1.231 228 D CA -0.020 54.062 54.000 0.137 0.000 0.979 228 D CB -0.191 40.693 40.800 0.139 0.000 1.053 228 D HN 0.266 nan 8.370 nan 0.000 0.504 229 D N -0.074 120.242 120.400 -0.140 0.000 2.389 229 D HA 0.186 4.826 4.640 0.000 0.000 0.247 229 D C -2.523 173.655 176.300 -0.203 0.000 1.128 229 D CA -1.663 52.088 54.000 -0.416 0.000 0.884 229 D CB 0.513 40.893 40.800 -0.700 0.000 1.194 229 D HN -0.022 nan 8.370 nan 0.000 0.441 230 P HA 0.139 nan 4.420 nan 0.000 0.275 230 P C 0.263 177.367 177.300 -0.326 0.000 1.228 230 P CA -0.337 62.488 63.100 -0.457 0.000 0.786 230 P CB 0.938 31.943 31.700 -1.159 0.000 0.927 231 E N 1.636 121.727 120.200 -0.183 0.000 2.307 231 E HA -0.092 4.258 4.350 0.000 0.000 0.195 231 E C 0.848 177.499 176.600 0.086 0.000 0.975 231 E CA 0.276 56.703 56.400 0.046 0.000 0.878 231 E CB -0.132 29.594 29.700 0.043 0.000 0.845 231 E HN 0.568 nan 8.360 nan 0.000 0.488 232 Y N -1.036 119.324 120.300 0.100 0.000 2.680 232 Y HA 0.085 4.636 4.550 0.000 0.000 0.303 232 Y C 1.682 177.614 175.900 0.052 0.000 1.166 232 Y CA 0.240 58.384 58.100 0.073 0.000 1.344 232 Y CB -0.391 38.099 38.460 0.050 0.000 1.002 232 Y HN 0.044 nan 8.280 nan 0.000 0.537 233 M N -1.042 118.471 119.600 -0.145 0.000 2.435 233 M HA 0.093 4.573 4.480 0.000 0.000 0.265 233 M C 0.973 177.152 176.300 -0.201 0.000 1.104 233 M CA 1.299 56.484 55.300 -0.191 0.000 1.140 233 M CB -0.307 32.064 32.600 -0.382 0.000 1.372 233 M HN 0.294 nan 8.290 nan 0.000 0.456 234 Y N -0.026 120.251 120.300 -0.038 0.000 2.337 234 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 234 Y C 2.000 177.911 175.900 0.018 0.000 1.123 234 Y CA 1.093 59.182 58.100 -0.018 0.000 1.201 234 Y CB -0.359 38.073 38.460 -0.047 0.000 1.011 234 Y HN 0.236 nan 8.280 nan 0.000 0.545 235 D N -0.002 120.505 120.400 0.177 0.000 2.144 235 D HA -0.148 4.492 4.640 0.000 0.000 0.200 235 D C 2.293 178.671 176.300 0.130 0.000 0.978 235 D CA 1.245 55.331 54.000 0.143 0.000 0.833 235 D CB -0.478 40.406 40.800 0.140 0.000 0.961 235 D HN 0.326 nan 8.370 nan 0.000 0.470 236 A N 0.936 123.820 122.820 0.106 0.000 1.958 236 A HA -0.217 4.103 4.320 0.000 0.000 0.221 236 A C 2.475 180.083 177.584 0.040 0.000 1.178 236 A CA 2.101 54.177 52.037 0.066 0.000 0.642 236 A CB -0.454 18.547 19.000 0.002 0.000 0.816 236 A HN 0.188 nan 8.150 nan 0.000 0.453 237 S N -0.651 115.071 115.700 0.037 0.000 2.356 237 S HA 0.065 4.535 4.470 0.000 0.000 0.219 237 S C 1.813 176.488 174.600 0.126 0.000 1.036 237 S CA 0.892 59.125 58.200 0.055 0.000 0.965 237 S CB -0.423 62.790 63.200 0.023 0.000 0.864 237 S HN 0.514 nan 8.310 nan 0.000 0.471 238 I N 1.887 122.526 120.570 0.116 0.000 2.248 238 I HA -0.230 3.940 4.170 0.000 0.000 0.248 238 I C 2.297 178.479 176.117 0.108 0.000 1.107 238 I CA 1.290 62.653 61.300 0.105 0.000 1.373 238 I CB -0.225 37.833 38.000 0.096 0.000 1.055 238 I HN 0.240 nan 8.210 nan 0.000 0.418 239 K N -0.204 120.282 120.400 0.144 0.000 2.522 239 K HA -0.062 4.258 4.320 0.000 0.000 0.194 239 K C 1.107 177.769 176.600 0.103 0.000 1.026 239 K CA 0.603 56.964 56.287 0.125 0.000 1.119 239 K CB 0.069 32.658 32.500 0.149 0.000 0.856 239 K HN 0.490 nan 8.250 nan 0.000 0.513 240 H N -1.265 117.824 119.070 0.032 0.000 3.233 240 H HA 0.106 4.662 4.556 -0.000 0.000 0.263 240 H C 0.234 175.578 175.328 0.027 0.000 1.168 240 H CA 0.489 56.554 56.048 0.028 0.000 1.159 240 H CB 1.457 31.235 29.762 0.027 0.000 1.593 240 H HN 0.425 nan 8.280 nan 0.000 0.580 241 G N 2.022 110.884 108.800 0.104 0.000 2.248 241 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 241 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 241 G C 0.049 174.996 174.900 0.077 0.000 1.085 241 G CA 0.299 45.441 45.100 0.070 0.000 0.845 241 G HN 0.148 nan 8.290 nan 0.000 0.494 242 V N 0.552 120.518 119.914 0.086 0.000 2.686 242 V HA 0.303 4.423 4.120 0.000 0.000 0.295 242 V C 1.476 177.607 176.094 0.061 0.000 1.055 242 V CA 0.077 62.421 62.300 0.073 0.000 1.050 242 V CB 1.563 33.428 31.823 0.071 0.000 0.984 242 V HN 0.315 nan 8.190 nan 0.000 0.482 243 K N 2.431 122.865 120.400 0.057 0.000 2.323 243 K HA 0.271 4.591 4.320 0.000 0.000 0.197 243 K C 0.608 177.239 176.600 0.052 0.000 1.043 243 K CA 0.661 56.979 56.287 0.051 0.000 0.997 243 K CB 0.770 33.301 32.500 0.051 0.000 0.807 243 K HN 0.825 nan 8.250 nan 0.000 0.497 244 G N 0.693 109.527 108.800 0.057 0.000 2.704 244 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 244 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 244 G C -1.445 173.494 174.900 0.065 0.000 1.421 244 G CA -0.501 44.634 45.100 0.059 0.000 0.870 244 G HN -0.095 nan 8.290 nan 0.000 0.492 245 I N 1.057 121.668 120.570 0.068 0.000 2.533 245 I HA 0.392 4.562 4.170 0.000 0.000 0.290 245 I C -0.425 175.748 176.117 0.092 0.000 1.056 245 I CA -0.945 60.406 61.300 0.085 0.000 1.057 245 I CB 1.645 39.714 38.000 0.114 0.000 1.240 245 I HN 0.186 nan 8.210 nan 0.000 0.423 246 V N 6.526 126.500 119.914 0.099 0.000 2.398 246 V HA 0.261 4.381 4.120 0.000 0.000 0.286 246 V C -0.737 175.443 176.094 0.144 0.000 1.026 246 V CA -0.754 61.607 62.300 0.101 0.000 0.868 246 V CB 1.758 33.636 31.823 0.091 0.000 0.982 246 V HN 0.553 nan 8.190 nan 0.000 0.443 247 Y N 4.682 124.989 120.300 0.012 0.000 2.434 247 Y HA 0.624 5.174 4.550 0.000 0.000 0.341 247 Y C 0.528 176.407 175.900 -0.034 0.000 0.965 247 Y CA -1.506 56.599 58.100 0.008 0.000 1.205 247 Y CB 0.897 39.368 38.460 0.018 0.000 1.121 247 Y HN 0.696 nan 8.280 nan 0.000 0.507 248 A N 5.902 128.443 122.820 -0.466 0.000 2.981 248 A HA 0.452 4.772 4.320 0.000 0.000 0.280 248 A C 0.867 177.844 177.584 -1.012 0.000 1.743 248 A CA 0.205 51.909 52.037 -0.555 0.000 1.430 248 A CB -1.249 17.552 19.000 -0.332 0.000 1.085 248 A HN 0.974 nan 8.150 nan 0.000 0.597 249 G N 2.182 110.252 108.800 -1.217 0.000 2.483 249 G HA2 0.458 4.418 3.960 0.000 0.000 0.248 249 G HA3 0.458 4.418 3.960 0.000 0.000 0.248 249 G C 0.464 175.093 174.900 -0.451 0.000 1.248 249 G CA -0.655 43.794 45.100 -1.085 0.000 0.838 249 G HN 0.849 nan 8.290 nan 0.000 0.566 250 M N 1.695 121.144 119.600 -0.252 0.000 2.243 250 M HA 0.523 5.003 4.480 0.000 0.000 0.341 250 M C 0.991 177.246 176.300 -0.075 0.000 1.130 250 M CA 0.414 55.635 55.300 -0.132 0.000 1.162 250 M CB 0.018 32.592 32.600 -0.043 0.000 1.497 250 M HN 1.333 nan 8.290 nan 0.000 0.456 251 G N 1.790 110.557 108.800 -0.056 0.000 2.564 251 G HA2 -0.213 3.747 3.960 0.000 0.000 0.273 251 G HA3 -0.213 3.747 3.960 0.000 0.000 0.273 251 G C -0.103 174.772 174.900 -0.042 0.000 1.242 251 G CA 0.142 45.222 45.100 -0.033 0.000 0.951 251 G HN 1.608 nan 8.290 nan 0.000 0.564 252 A N 0.339 123.146 122.820 -0.021 0.000 3.015 252 A HA 0.671 4.991 4.320 0.000 0.000 0.293 252 A C 1.887 179.467 177.584 -0.006 0.000 1.572 252 A CA 1.404 53.431 52.037 -0.018 0.000 1.274 252 A CB -0.969 18.029 19.000 -0.003 0.000 1.156 252 A HN 2.854 nan 8.150 nan 0.000 0.562 253 G N 1.177 109.957 108.800 -0.033 0.000 2.175 253 G HA2 -0.278 3.682 3.960 0.000 0.000 0.265 253 G HA3 -0.278 3.682 3.960 0.000 0.000 0.265 253 G C 0.565 175.568 174.900 0.171 0.000 0.979 253 G CA 0.545 45.660 45.100 0.024 0.000 0.663 253 G HN 0.962 nan 8.290 nan 0.000 0.533 254 S N 0.006 115.765 115.700 0.099 0.000 2.575 254 S HA 0.353 4.823 4.470 0.000 0.000 0.295 254 S C 0.770 175.493 174.600 0.204 0.000 1.267 254 S CA 0.334 58.599 58.200 0.108 0.000 1.074 254 S CB 1.188 64.417 63.200 0.048 0.000 0.829 254 S HN 1.528 nan 8.310 nan 0.000 0.497 255 V N 1.763 121.726 119.914 0.081 0.000 2.630 255 V HA 0.841 4.961 4.120 0.000 0.000 0.305 255 V C 0.267 176.320 176.094 -0.069 0.000 1.046 255 V CA -1.024 61.237 62.300 -0.064 0.000 0.934 255 V CB 1.603 33.261 31.823 -0.274 0.000 1.003 255 V HN 0.821 nan 8.190 nan 0.000 0.451 256 S N 2.476 118.122 115.700 -0.090 0.000 2.646 256 S HA 0.375 4.845 4.470 0.000 0.000 0.276 256 S C 0.969 175.504 174.600 -0.108 0.000 1.222 256 S CA -0.078 58.078 58.200 -0.073 0.000 1.014 256 S CB 1.474 64.641 63.200 -0.056 0.000 0.991 256 S HN 1.029 nan 8.310 nan 0.000 0.533 257 K N 1.207 121.560 120.400 -0.079 0.000 2.097 257 K HA -0.278 4.042 4.320 0.000 0.000 0.214 257 K C 2.112 178.647 176.600 -0.109 0.000 1.052 257 K CA 2.009 58.246 56.287 -0.083 0.000 0.932 257 K CB -0.284 32.184 32.500 -0.053 0.000 0.716 257 K HN 0.719 nan 8.250 nan 0.000 0.455 258 R N -0.727 119.713 120.500 -0.101 0.000 2.073 258 R HA -0.070 4.270 4.340 0.000 0.000 0.234 258 R C 2.555 178.735 176.300 -0.200 0.000 1.134 258 R CA 1.422 57.455 56.100 -0.111 0.000 0.952 258 R CB -0.590 29.666 30.300 -0.074 0.000 0.850 258 R HN 0.434 nan 8.270 nan 0.000 0.433 259 G N 0.695 109.358 108.800 -0.227 0.000 2.448 259 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 259 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 259 G C 1.120 175.714 174.900 -0.511 0.000 1.127 259 G CA 0.813 45.672 45.100 -0.402 0.000 0.766 259 G HN 0.299 nan 8.290 nan 0.000 0.552 260 D N 1.090 121.290 120.400 -0.333 0.000 2.144 260 D HA -0.023 4.617 4.640 0.000 0.000 0.200 260 D C 2.678 178.811 176.300 -0.278 0.000 0.978 260 D CA 1.149 54.981 54.000 -0.279 0.000 0.833 260 D CB -0.139 40.553 40.800 -0.180 0.000 0.961 260 D HN 0.241 nan 8.370 nan 0.000 0.470 261 A N 0.699 123.363 122.820 -0.259 0.000 1.841 261 A HA 0.022 4.342 4.320 0.000 0.000 0.214 261 A C 2.473 179.884 177.584 -0.288 0.000 1.195 261 A CA 2.046 53.954 52.037 -0.214 0.000 0.611 261 A CB -1.322 17.587 19.000 -0.151 0.000 0.835 261 A HN 0.345 nan 8.150 nan 0.000 0.443 262 G N -0.040 108.485 108.800 -0.459 0.000 2.475 262 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 262 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 262 G C 1.404 175.938 174.900 -0.610 0.000 1.125 262 G CA 1.219 45.938 45.100 -0.635 0.000 0.755 262 G HN 0.365 nan 8.290 nan 0.000 0.565 263 I N 0.667 120.865 120.570 -0.620 0.000 2.094 263 I HA -0.085 4.085 4.170 0.000 0.000 0.234 263 I C 2.893 178.886 176.117 -0.206 0.000 1.063 263 I CA 1.135 62.211 61.300 -0.372 0.000 1.328 263 I CB -1.135 36.660 38.000 -0.342 0.000 1.058 263 I HN 0.195 nan 8.210 nan 0.000 0.400 264 R N 0.756 121.144 120.500 -0.187 0.000 2.113 264 R HA -0.254 4.086 4.340 0.000 0.000 0.244 264 R C 2.259 178.503 176.300 -0.093 0.000 1.142 264 R CA 1.768 57.796 56.100 -0.120 0.000 0.953 264 R CB -0.546 29.688 30.300 -0.109 0.000 0.860 264 R HN 0.336 nan 8.270 nan 0.000 0.438 265 K N 0.223 120.559 120.400 -0.107 0.000 2.107 265 K HA -0.238 4.082 4.320 0.000 0.000 0.211 265 K C 1.965 178.543 176.600 -0.037 0.000 1.049 265 K CA 1.894 58.141 56.287 -0.066 0.000 0.927 265 K CB -0.085 32.371 32.500 -0.073 0.000 0.714 265 K HN 0.261 nan 8.250 nan 0.000 0.452 266 A N 0.181 122.976 122.820 -0.041 0.000 1.911 266 A HA -0.066 4.254 4.320 0.000 0.000 0.212 266 A C 1.850 179.429 177.584 -0.009 0.000 1.189 266 A CA 1.002 53.038 52.037 -0.001 0.000 0.639 266 A CB -0.301 18.719 19.000 0.033 0.000 0.839 266 A HN 0.453 nan 8.150 nan 0.000 0.449 267 E N 0.537 120.718 120.200 -0.031 0.000 2.265 267 E HA -0.171 4.179 4.350 0.000 0.000 0.196 267 E C 2.047 178.633 176.600 -0.023 0.000 0.996 267 E CA 1.459 57.842 56.400 -0.029 0.000 0.832 267 E CB -0.044 29.628 29.700 -0.046 0.000 0.756 267 E HN 0.735 nan 8.360 nan 0.000 0.491 268 S N -0.250 115.436 115.700 -0.025 0.000 2.388 268 S HA -0.069 4.401 4.470 0.000 0.000 0.223 268 S C 1.941 176.537 174.600 -0.008 0.000 1.034 268 S CA 0.746 58.935 58.200 -0.018 0.000 0.963 268 S CB -0.075 63.111 63.200 -0.023 0.000 0.827 268 S HN -0.000 nan 8.310 nan 0.000 0.481 269 K N 1.520 121.918 120.400 -0.003 0.000 2.032 269 K HA 0.090 4.410 4.320 0.000 0.000 0.209 269 K C 1.567 178.171 176.600 0.008 0.000 1.048 269 K CA 1.843 58.134 56.287 0.006 0.000 0.927 269 K CB -0.743 31.766 32.500 0.016 0.000 0.712 269 K HN 0.647 nan 8.250 nan 0.000 0.441 270 G N -0.982 107.822 108.800 0.008 0.000 3.609 270 G HA2 -0.065 3.895 3.960 0.000 0.000 0.219 270 G HA3 -0.065 3.895 3.960 0.000 0.000 0.219 270 G C 0.347 175.254 174.900 0.012 0.000 0.951 270 G CA -0.044 45.062 45.100 0.009 0.000 0.867 270 G HN 0.338 nan 8.290 nan 0.000 0.478 271 I N 0.589 121.170 120.570 0.019 0.000 3.327 271 I HA 0.653 4.823 4.170 0.000 0.000 0.280 271 I C 0.207 176.332 176.117 0.013 0.000 1.207 271 I CA -0.801 60.513 61.300 0.023 0.000 1.280 271 I CB 0.838 38.860 38.000 0.037 0.000 1.417 271 I HN -0.075 nan 8.210 nan 0.000 0.639 272 V N 3.300 123.223 119.914 0.016 0.000 2.547 272 V HA 0.565 4.685 4.120 0.000 0.000 0.299 272 V C 0.019 176.114 176.094 0.001 0.000 1.040 272 V CA -0.632 61.668 62.300 0.001 0.000 0.913 272 V CB 1.445 33.270 31.823 0.003 0.000 0.992 272 V HN 0.607 nan 8.190 nan 0.000 0.449 273 V N 3.978 123.879 119.914 -0.023 0.000 2.760 273 V HA 0.604 4.724 4.120 0.000 0.000 0.309 273 V C -0.592 175.462 176.094 -0.067 0.000 1.077 273 V CA -0.560 61.730 62.300 -0.016 0.000 0.910 273 V CB 2.429 34.252 31.823 0.000 0.000 1.008 273 V HN 0.805 nan 8.190 nan 0.000 0.424 274 V N 2.821 122.691 119.914 -0.073 0.000 2.715 274 V HA 0.713 4.833 4.120 0.000 0.000 0.310 274 V C -0.443 175.625 176.094 -0.044 0.000 1.054 274 V CA -0.995 61.206 62.300 -0.165 0.000 0.928 274 V CB 1.951 33.552 31.823 -0.371 0.000 1.007 274 V HN 0.820 nan 8.190 nan 0.000 0.437 275 R N 2.820 123.289 120.500 -0.051 0.000 2.246 275 R HA 0.657 4.997 4.340 0.000 0.000 0.332 275 R C -0.064 176.225 176.300 -0.018 0.000 0.974 275 R CA -0.156 55.972 56.100 0.047 0.000 0.837 275 R CB 1.743 32.096 30.300 0.088 0.000 1.145 275 R HN 1.055 nan 8.270 nan 0.000 0.467 276 S N 0.715 116.387 115.700 -0.046 0.000 2.801 276 S HA 0.524 4.994 4.470 0.000 0.000 0.312 276 S C -0.183 174.333 174.600 -0.140 0.000 1.112 276 S CA -0.802 57.362 58.200 -0.060 0.000 0.943 276 S CB 1.857 65.045 63.200 -0.019 0.000 1.269 276 S HN 0.326 nan 8.310 nan 0.000 0.558 277 S N -0.664 114.969 115.700 -0.113 0.000 2.578 277 S HA 0.462 4.932 4.470 0.000 0.000 0.301 277 S C 0.737 175.242 174.600 -0.158 0.000 1.091 277 S CA -0.951 57.162 58.200 -0.144 0.000 1.032 277 S CB 1.080 64.232 63.200 -0.080 0.000 1.064 277 S HN 0.810 nan 8.310 nan 0.000 0.508 278 R N 0.766 121.144 120.500 -0.202 0.000 2.334 278 R HA 0.122 4.462 4.340 0.000 0.000 0.216 278 R C 1.341 177.604 176.300 -0.061 0.000 0.905 278 R CA 0.875 56.871 56.100 -0.174 0.000 1.064 278 R CB -0.777 29.300 30.300 -0.372 0.000 1.046 278 R HN 0.635 nan 8.270 nan 0.000 0.508 279 T N -3.210 111.308 114.554 -0.060 0.000 2.857 279 T HA 0.151 4.501 4.350 0.000 0.000 0.266 279 T C 1.653 176.342 174.700 -0.018 0.000 1.048 279 T CA 1.086 63.168 62.100 -0.030 0.000 1.139 279 T CB 0.062 68.910 68.868 -0.032 0.000 0.874 279 T HN 0.468 nan 8.240 nan 0.000 0.455 280 G N 0.449 109.237 108.800 -0.020 0.000 2.211 280 G HA2 -0.033 3.927 3.960 0.000 0.000 0.201 280 G HA3 -0.033 3.927 3.960 0.000 0.000 0.201 280 G C 0.252 175.142 174.900 -0.016 0.000 0.997 280 G CA 0.245 45.337 45.100 -0.014 0.000 0.652 280 G HN 1.687 nan 8.290 nan 0.000 0.500 281 S N -1.533 114.156 115.700 -0.019 0.000 2.611 281 S HA 0.894 5.364 4.470 0.000 0.000 0.270 281 S C 0.216 174.805 174.600 -0.017 0.000 1.131 281 S CA 0.623 58.811 58.200 -0.020 0.000 0.826 281 S CB 1.620 64.800 63.200 -0.034 0.000 1.095 281 S HN 2.546 nan 8.310 nan 0.000 0.461 282 G N 0.120 108.912 108.800 -0.014 0.000 2.603 282 G HA2 0.324 4.285 3.960 0.000 0.000 0.686 282 G HA3 0.324 4.285 3.960 0.000 0.000 0.686 282 G C -0.957 173.951 174.900 0.012 0.000 1.286 282 G CA -0.448 44.648 45.100 -0.006 0.000 0.871 282 G HN 2.002 nan 8.290 nan 0.000 0.568 283 I N -1.120 119.462 120.570 0.021 0.000 2.493 283 I HA 0.798 4.968 4.170 0.000 0.000 0.298 283 I C -0.003 176.134 176.117 0.032 0.000 0.998 283 I CA -1.398 59.926 61.300 0.040 0.000 1.137 283 I CB 1.381 39.418 38.000 0.062 0.000 1.310 283 I HN 0.628 nan 8.210 nan 0.000 0.445 284 V N 7.662 127.597 119.914 0.034 0.000 2.348 284 V HA 0.366 4.486 4.120 0.000 0.000 0.270 284 V C -1.966 174.152 176.094 0.040 0.000 1.037 284 V CA -1.134 61.180 62.300 0.024 0.000 0.872 284 V CB 0.605 32.433 31.823 0.009 0.000 1.002 284 V HN 0.717 nan 8.190 nan 0.000 0.464 285 P HA 0.362 nan 4.420 nan 0.000 0.275 285 P C -2.651 174.678 177.300 0.048 0.000 1.266 285 P CA -1.381 61.751 63.100 0.053 0.000 0.793 285 P CB -0.055 31.668 31.700 0.039 0.000 1.074 286 P HA 0.324 nan 4.420 nan 0.000 0.278 286 P C -1.147 176.169 177.300 0.027 0.000 1.238 286 P CA 0.349 63.478 63.100 0.049 0.000 0.794 286 P CB 0.388 32.127 31.700 0.066 0.000 0.955 287 D N 0.575 120.984 120.400 0.015 0.000 2.613 287 D HA 0.361 5.001 4.640 0.000 0.000 0.230 287 D C 0.382 176.680 176.300 -0.003 0.000 1.365 287 D CA -0.510 53.493 54.000 0.005 0.000 0.976 287 D CB 1.318 42.120 40.800 0.003 0.000 1.415 287 D HN 0.179 nan 8.370 nan 0.000 0.589 288 A N 2.339 125.157 122.820 -0.004 0.000 2.066 288 A HA 0.143 4.463 4.320 0.000 0.000 0.218 288 A C 1.900 179.474 177.584 -0.016 0.000 1.157 288 A CA 1.529 53.560 52.037 -0.009 0.000 0.670 288 A CB -0.269 18.727 19.000 -0.006 0.000 0.804 288 A HN 0.555 nan 8.150 nan 0.000 0.453 289 G N -1.235 107.555 108.800 -0.015 0.000 2.598 289 G HA2 0.149 4.109 3.960 0.000 0.000 0.215 289 G HA3 0.149 4.109 3.960 0.000 0.000 0.215 289 G C 0.652 175.534 174.900 -0.030 0.000 1.131 289 G CA 0.136 45.223 45.100 -0.021 0.000 0.785 289 G HN 0.605 nan 8.290 nan 0.000 0.539 290 Q N 0.309 120.091 119.800 -0.031 0.000 2.377 290 Q HA 0.347 4.687 4.340 0.000 0.000 0.271 290 Q C -2.444 173.525 176.000 -0.052 0.000 1.077 290 Q CA -2.115 53.662 55.803 -0.044 0.000 0.820 290 Q CB 2.663 31.381 28.738 -0.034 0.000 1.347 290 Q HN 0.053 nan 8.270 nan 0.000 0.444 291 P HA 0.147 nan 4.420 nan 0.000 0.274 291 P C 0.216 177.471 177.300 -0.075 0.000 1.260 291 P CA 0.348 63.399 63.100 -0.081 0.000 0.793 291 P CB 0.305 31.937 31.700 -0.114 0.000 1.048 292 G N -1.019 107.737 108.800 -0.073 0.000 2.877 292 G HA2 -0.178 3.782 3.960 0.000 0.000 0.279 292 G HA3 -0.178 3.782 3.960 0.000 0.000 0.279 292 G C -0.695 174.162 174.900 -0.071 0.000 1.431 292 G CA -0.433 44.626 45.100 -0.069 0.000 0.883 292 G HN 0.582 nan 8.290 nan 0.000 0.547 293 L N -0.686 120.477 121.223 -0.099 0.000 2.400 293 L HA 0.737 5.077 4.340 0.000 0.000 0.264 293 L C 1.022 177.797 176.870 -0.158 0.000 1.061 293 L CA -0.959 53.798 54.840 -0.137 0.000 0.799 293 L CB 1.517 43.450 42.059 -0.211 0.000 1.240 293 L HN 0.966 nan 8.230 nan 0.000 0.461 294 V N -0.965 118.844 119.914 -0.174 0.000 2.495 294 V HA 0.813 4.933 4.120 0.000 0.000 0.298 294 V C 0.165 176.113 176.094 -0.243 0.000 1.031 294 V CA -0.778 61.433 62.300 -0.149 0.000 0.871 294 V CB 1.143 32.932 31.823 -0.058 0.000 0.988 294 V HN 0.836 nan 8.190 nan 0.000 0.432 295 A N 3.120 125.829 122.820 -0.185 0.000 2.310 295 A HA 0.402 4.722 4.320 0.000 0.000 0.260 295 A C 0.743 178.358 177.584 0.051 0.000 1.112 295 A CA 0.742 52.751 52.037 -0.045 0.000 0.804 295 A CB 0.242 19.296 19.000 0.090 0.000 1.081 295 A HN 1.096 nan 8.150 nan 0.000 0.499 296 D N -1.171 119.339 120.400 0.184 0.000 2.306 296 D HA 0.024 4.664 4.640 0.000 0.000 0.239 296 D C 1.148 177.516 176.300 0.113 0.000 1.105 296 D CA 1.720 55.789 54.000 0.115 0.000 0.950 296 D CB 0.244 41.143 40.800 0.164 0.000 1.036 296 D HN 0.562 nan 8.370 nan 0.000 0.428 297 S N -0.597 115.178 115.700 0.126 0.000 3.041 297 S HA 0.319 4.789 4.470 0.000 0.000 0.250 297 S C -0.445 174.206 174.600 0.084 0.000 0.898 297 S CA -0.651 57.604 58.200 0.092 0.000 1.100 297 S CB -0.580 62.674 63.200 0.091 0.000 1.149 297 S HN 0.122 nan 8.310 nan 0.000 0.540 298 L N 3.033 124.314 121.223 0.096 0.000 2.312 298 L HA 0.580 4.920 4.340 0.000 0.000 0.281 298 L C 0.906 177.805 176.870 0.048 0.000 1.070 298 L CA -0.517 54.353 54.840 0.051 0.000 0.805 298 L CB 1.558 43.659 42.059 0.069 0.000 1.174 298 L HN 0.486 nan 8.230 nan 0.000 0.434 299 S N 2.096 117.801 115.700 0.009 0.000 2.600 299 S HA 0.260 4.730 4.470 0.000 0.000 0.265 299 S C -1.927 172.693 174.600 0.033 0.000 1.325 299 S CA -1.040 57.168 58.200 0.013 0.000 1.002 299 S CB 0.869 64.070 63.200 0.002 0.000 0.921 299 S HN 0.409 nan 8.310 nan 0.000 0.554 300 P HA -0.122 nan 4.420 nan 0.000 0.215 300 P C 1.697 179.037 177.300 0.066 0.000 1.157 300 P CA 2.115 65.243 63.100 0.046 0.000 0.874 300 P CB -0.307 31.412 31.700 0.032 0.000 0.790 301 A N -0.019 122.833 122.820 0.053 0.000 1.873 301 A HA -0.281 4.039 4.320 0.000 0.000 0.218 301 A C 2.091 179.716 177.584 0.068 0.000 1.193 301 A CA 2.313 54.385 52.037 0.058 0.000 0.629 301 A CB -1.209 17.817 19.000 0.044 0.000 0.826 301 A HN 0.179 nan 8.150 nan 0.000 0.447 302 K N -0.272 120.145 120.400 0.028 0.000 2.103 302 K HA -0.011 4.309 4.320 0.000 0.000 0.204 302 K C 2.322 178.978 176.600 0.093 0.000 1.052 302 K CA 1.163 57.453 56.287 0.005 0.000 0.945 302 K CB -0.162 32.179 32.500 -0.266 0.000 0.722 302 K HN 0.411 nan 8.250 nan 0.000 0.443 303 S N 1.215 116.989 115.700 0.123 0.000 2.370 303 S HA -0.204 4.266 4.470 0.000 0.000 0.226 303 S C 1.904 176.664 174.600 0.267 0.000 1.033 303 S CA 1.330 59.697 58.200 0.278 0.000 1.011 303 S CB -0.208 63.179 63.200 0.312 0.000 0.852 303 S HN 0.322 nan 8.310 nan 0.000 0.457 304 R N 0.996 121.602 120.500 0.178 0.000 2.082 304 R HA -0.098 4.242 4.340 0.000 0.000 0.234 304 R C 2.082 178.456 176.300 0.123 0.000 1.136 304 R CA 1.627 57.815 56.100 0.146 0.000 0.935 304 R CB -0.441 29.927 30.300 0.113 0.000 0.842 304 R HN 0.258 nan 8.270 nan 0.000 0.430 305 I N 1.380 122.024 120.570 0.124 0.000 2.145 305 I HA -0.315 3.855 4.170 0.000 0.000 0.244 305 I C 2.487 178.567 176.117 -0.061 0.000 1.075 305 I CA 1.198 62.552 61.300 0.091 0.000 1.332 305 I CB -1.264 36.834 38.000 0.165 0.000 1.033 305 I HN 0.336 nan 8.210 nan 0.000 0.410 306 L N 0.492 121.674 121.223 -0.068 0.000 1.989 306 L HA -0.212 4.128 4.340 0.000 0.000 0.211 306 L C 2.456 179.228 176.870 -0.162 0.000 1.071 306 L CA 1.623 56.289 54.840 -0.289 0.000 0.749 306 L CB -0.899 40.890 42.059 -0.450 0.000 0.890 306 L HN 0.161 nan 8.230 nan 0.000 0.431 307 L N -0.654 120.632 121.223 0.105 0.000 1.990 307 L HA -0.281 4.059 4.340 0.000 0.000 0.213 307 L C 2.577 179.489 176.870 0.071 0.000 1.072 307 L CA 2.540 57.502 54.840 0.203 0.000 0.755 307 L CB -0.675 41.535 42.059 0.251 0.000 0.889 307 L HN 0.501 nan 8.230 nan 0.000 0.432 308 M N -1.480 118.145 119.600 0.042 0.000 2.106 308 M HA -0.260 4.220 4.480 0.000 0.000 0.259 308 M C 2.022 178.303 176.300 -0.032 0.000 1.068 308 M CA 1.991 57.307 55.300 0.027 0.000 1.100 308 M CB -0.135 32.498 32.600 0.056 0.000 1.351 308 M HN 0.374 nan 8.290 nan 0.000 0.404 309 L N -0.482 120.641 121.223 -0.167 0.000 2.240 309 L HA 0.016 4.356 4.340 0.000 0.000 0.211 309 L C 2.530 179.274 176.870 -0.210 0.000 1.106 309 L CA 0.637 55.300 54.840 -0.295 0.000 0.793 309 L CB -0.603 41.052 42.059 -0.674 0.000 0.927 309 L HN 0.366 nan 8.230 nan 0.000 0.446 310 A N -0.377 122.367 122.820 -0.128 0.000 2.119 310 A HA 0.035 4.355 4.320 0.000 0.000 0.216 310 A C 1.972 179.662 177.584 0.176 0.000 1.152 310 A CA 0.600 52.747 52.037 0.183 0.000 0.708 310 A CB -0.345 18.830 19.000 0.293 0.000 0.805 310 A HN 0.366 nan 8.150 nan 0.000 0.460 311 L N 0.373 121.651 121.223 0.093 0.000 2.627 311 L HA -0.007 4.333 4.340 0.000 0.000 0.233 311 L C 2.081 178.999 176.870 0.081 0.000 1.144 311 L CA 1.107 55.997 54.840 0.083 0.000 0.892 311 L CB -0.227 41.871 42.059 0.065 0.000 1.039 311 L HN 0.587 nan 8.230 nan 0.000 0.442 312 T N -5.449 109.163 114.554 0.096 0.000 3.040 312 T HA 0.124 4.474 4.350 0.000 0.000 0.250 312 T C 1.483 176.246 174.700 0.105 0.000 1.058 312 T CA -0.207 61.946 62.100 0.088 0.000 0.988 312 T CB 0.423 69.340 68.868 0.080 0.000 0.993 312 T HN 0.069 nan 8.240 nan 0.000 0.519 313 K N 0.978 121.464 120.400 0.143 0.000 2.629 313 K HA 0.318 4.638 4.320 0.000 0.000 0.239 313 K C 1.159 177.822 176.600 0.105 0.000 1.102 313 K CA 0.342 56.711 56.287 0.138 0.000 1.019 313 K CB -0.608 32.020 32.500 0.213 0.000 1.481 313 K HN 0.259 nan 8.250 nan 0.000 0.455 314 T N -0.161 114.464 114.554 0.118 0.000 2.893 314 T HA 0.295 4.645 4.350 0.000 0.000 0.279 314 T C 0.303 175.031 174.700 0.047 0.000 0.991 314 T CA -0.127 62.012 62.100 0.064 0.000 0.950 314 T CB 1.280 70.170 68.868 0.036 0.000 1.223 314 T HN 0.256 nan 8.240 nan 0.000 0.585 315 T N 1.107 115.674 114.554 0.022 0.000 3.130 315 T HA 0.256 4.606 4.350 0.000 0.000 0.288 315 T C 0.340 175.039 174.700 -0.002 0.000 0.936 315 T CA -0.491 61.618 62.100 0.016 0.000 0.897 315 T CB -0.057 68.822 68.868 0.019 0.000 1.178 315 T HN 0.542 nan 8.240 nan 0.000 0.543 316 N N 2.971 121.663 118.700 -0.013 0.000 2.420 316 N HA 0.115 4.855 4.740 0.000 0.000 0.262 316 N C -2.064 173.421 175.510 -0.041 0.000 1.144 316 N CA -1.598 51.438 53.050 -0.023 0.000 0.952 316 N CB 1.795 40.269 38.487 -0.021 0.000 1.081 316 N HN -0.063 nan 8.380 nan 0.000 0.480 317 P HA -0.183 nan 4.420 nan 0.000 0.215 317 P C 0.819 178.091 177.300 -0.046 0.000 1.163 317 P CA 1.963 65.039 63.100 -0.040 0.000 0.894 317 P CB 0.144 31.826 31.700 -0.031 0.000 0.791 318 A N -1.096 121.704 122.820 -0.033 0.000 2.019 318 A HA -0.148 4.172 4.320 0.000 0.000 0.219 318 A C 2.272 179.831 177.584 -0.040 0.000 1.164 318 A CA 1.700 53.725 52.037 -0.021 0.000 0.644 318 A CB -1.591 17.405 19.000 -0.007 0.000 0.805 318 A HN 0.057 nan 8.150 nan 0.000 0.449 319 V N 0.122 119.985 119.914 -0.085 0.000 2.323 319 V HA -0.225 3.895 4.120 0.000 0.000 0.244 319 V C 2.391 178.266 176.094 -0.365 0.000 1.041 319 V CA 1.850 64.047 62.300 -0.171 0.000 1.025 319 V CB -0.690 31.033 31.823 -0.167 0.000 0.656 319 V HN 0.573 nan 8.190 nan 0.000 0.451 320 I N 0.109 120.491 120.570 -0.313 0.000 2.208 320 I HA -0.307 3.863 4.170 0.000 0.000 0.245 320 I C 2.657 178.754 176.117 -0.033 0.000 1.097 320 I CA 1.769 62.899 61.300 -0.284 0.000 1.363 320 I CB -0.444 37.513 38.000 -0.073 0.000 1.051 320 I HN 0.347 nan 8.210 nan 0.000 0.413 321 Q N 1.097 120.889 119.800 -0.013 0.000 2.248 321 Q HA -0.252 4.088 4.340 0.000 0.000 0.208 321 Q C 1.559 177.680 176.000 0.202 0.000 0.984 321 Q CA 1.733 57.568 55.803 0.053 0.000 0.875 321 Q CB -0.262 28.498 28.738 0.036 0.000 0.910 321 Q HN 0.441 nan 8.270 nan 0.000 0.433 322 D N -1.439 119.068 120.400 0.178 0.000 2.277 322 D HA -0.099 4.541 4.640 0.000 0.000 0.208 322 D C 0.943 177.547 176.300 0.507 0.000 0.962 322 D CA 0.540 54.731 54.000 0.319 0.000 0.865 322 D CB 0.110 41.040 40.800 0.218 0.000 0.939 322 D HN 0.352 nan 8.370 nan 0.000 0.510 323 Y N -0.275 120.221 120.300 0.327 0.000 2.286 323 Y HA -0.021 4.529 4.550 0.000 0.000 0.293 323 Y C 2.052 178.145 175.900 0.322 0.000 1.124 323 Y CA -0.090 58.219 58.100 0.349 0.000 1.178 323 Y CB -0.994 37.570 38.460 0.174 0.000 1.010 323 Y HN -0.065 nan 8.280 nan 0.000 0.536 324 F N -0.429 119.691 119.950 0.284 0.000 2.333 324 F HA -0.191 4.337 4.527 0.000 0.000 0.300 324 F C 2.375 178.235 175.800 0.100 0.000 1.083 324 F CA 1.297 59.375 58.000 0.129 0.000 1.395 324 F CB -0.331 38.646 39.000 -0.039 0.000 1.056 324 F HN 0.205 nan 8.300 nan 0.000 0.529 325 H N -1.646 117.641 119.070 0.362 0.000 2.482 325 H HA 0.229 4.785 4.556 -0.000 0.000 0.286 325 H C 2.162 177.611 175.328 0.201 0.000 1.017 325 H CA 1.122 57.317 56.048 0.244 0.000 1.322 325 H CB -0.108 29.770 29.762 0.194 0.000 1.426 325 H HN 0.251 nan 8.280 nan 0.000 0.546 326 A N -0.136 122.899 122.820 0.359 0.000 2.115 326 A HA 0.123 4.443 4.320 0.000 0.000 0.211 326 A C 0.191 177.765 177.584 -0.017 0.000 1.169 326 A CA 0.160 52.294 52.037 0.162 0.000 0.787 326 A CB 0.119 19.194 19.000 0.124 0.000 0.858 326 A HN 0.103 nan 8.150 nan 0.000 0.474 327 Y N 0.000 120.359 120.300 0.099 0.000 2.660 327 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 327 Y CA 0.000 58.146 58.100 0.077 0.000 1.940 327 Y CB 0.000 38.484 38.460 0.039 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758