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 2gn1_1_B DATA FIRST_RESID 5 DATA SEQUENCE YDLPVAIEDI LEAKKRLAGK IYKTGMPRSN YFSERCKGEI FLKFENMQRT DATA SEQUENCE GSFXIRGAFN KLSSLTEAEK RKGVVACSAG NHAQGVSLSC AMLGIDGKVV DATA SEQUENCE MPKGAPKSKV AATCDYSAEV VLHGDNFNDT IAKVSEIVET EGRIFIPPYD DATA SEQUENCE DPKVIAGQGT IGLEIMEDLY DVDNVIVPIG GGGLIAGIAI AIKSINPTIK DATA SEQUENCE VIGVQAENVH GMAASYYTGE ITTHRTTGTL ADGCDVSRPG NLTYEIVREL DATA SEQUENCE VDDIVLVSED EIRNSMIALI QRNKVITEGA GALACAALLS GKLDSHIQNR DATA SEQUENCE KTVSIISGGN IDLSRVSQIT G 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.895 175.900 -0.008 0.000 1.272 5 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 5 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 6 D N 1.729 122.124 120.400 -0.008 0.000 2.317 6 D HA 0.648 5.290 4.640 0.004 0.000 0.234 6 D C -0.465 175.831 176.300 -0.008 0.000 1.112 6 D CA -0.058 53.939 54.000 -0.005 0.000 0.840 6 D CB 1.040 41.839 40.800 -0.002 0.000 1.078 6 D HN 0.739 nan 8.370 nan 0.000 0.486 7 L N 2.049 123.267 121.223 -0.007 0.000 2.330 7 L HA 0.550 4.892 4.340 0.004 0.000 0.271 7 L C -1.199 175.670 176.870 -0.001 0.000 1.013 7 L CA -1.795 53.040 54.840 -0.008 0.000 0.816 7 L CB 2.506 44.557 42.059 -0.013 0.000 1.287 7 L HN 0.366 nan 8.230 nan 0.000 0.435 8 P HA 0.015 nan 4.420 nan 0.000 0.245 8 P C -0.387 176.918 177.300 0.010 0.000 1.212 8 P CA 0.477 63.583 63.100 0.010 0.000 0.774 8 P CB 0.114 31.826 31.700 0.019 0.000 0.999 9 V N -3.617 116.300 119.914 0.006 0.000 2.888 9 V HA 0.909 5.031 4.120 0.004 0.000 0.309 9 V C -0.782 175.312 176.094 0.001 0.000 1.114 9 V CA -1.430 60.873 62.300 0.005 0.000 0.940 9 V CB 1.542 33.371 31.823 0.010 0.000 1.021 9 V HN 0.090 nan 8.190 nan 0.000 0.426 10 A N 2.715 125.535 122.820 -0.000 0.000 2.435 10 A HA 0.865 5.188 4.320 0.004 0.000 0.296 10 A C 0.541 178.123 177.584 -0.002 0.000 1.147 10 A CA -0.451 51.585 52.037 -0.002 0.000 0.775 10 A CB 1.392 20.391 19.000 -0.001 0.000 1.340 10 A HN 1.282 nan 8.150 nan 0.000 0.427 11 I N 0.090 120.659 120.570 -0.002 0.000 2.315 11 I HA -0.220 3.952 4.170 0.004 0.000 0.251 11 I C 1.792 177.908 176.117 -0.002 0.000 1.125 11 I CA 2.111 63.410 61.300 -0.002 0.000 1.392 11 I CB -0.404 37.597 38.000 0.002 0.000 1.065 11 I HN 0.805 nan 8.210 nan 0.000 0.424 12 E N 0.518 120.717 120.200 -0.002 0.000 2.110 12 E HA -0.200 4.152 4.350 0.004 0.000 0.193 12 E C 1.923 178.521 176.600 -0.004 0.000 0.988 12 E CA 1.509 57.907 56.400 -0.003 0.000 0.804 12 E CB -0.355 29.344 29.700 -0.003 0.000 0.745 12 E HN 0.549 nan 8.360 nan 0.000 0.458 13 D N 0.179 120.577 120.400 -0.004 0.000 2.144 13 D HA -0.134 4.508 4.640 0.004 0.000 0.199 13 D C 1.938 178.235 176.300 -0.004 0.000 0.984 13 D CA 0.952 54.949 54.000 -0.004 0.000 0.834 13 D CB -0.071 40.728 40.800 -0.001 0.000 0.955 13 D HN 0.262 nan 8.370 nan 0.000 0.465 14 I N 0.533 121.101 120.570 -0.003 0.000 2.500 14 I HA -0.153 4.019 4.170 0.004 0.000 0.252 14 I C 2.392 178.506 176.117 -0.004 0.000 1.142 14 I CA 0.413 61.712 61.300 -0.003 0.000 1.451 14 I CB -0.020 37.975 38.000 -0.007 0.000 1.093 14 I HN -0.069 nan 8.210 nan 0.000 0.430 15 L N 0.285 121.505 121.223 -0.005 0.000 2.156 15 L HA -0.128 4.214 4.340 0.004 0.000 0.208 15 L C 2.415 179.281 176.870 -0.006 0.000 1.095 15 L CA 1.192 56.029 54.840 -0.005 0.000 0.770 15 L CB -0.430 41.627 42.059 -0.003 0.000 0.914 15 L HN 0.230 nan 8.230 nan 0.000 0.439 16 E N 0.331 120.527 120.200 -0.007 0.000 2.077 16 E HA -0.218 4.134 4.350 0.004 0.000 0.193 16 E C 2.317 178.909 176.600 -0.012 0.000 0.989 16 E CA 1.213 57.606 56.400 -0.012 0.000 0.800 16 E CB -0.144 29.547 29.700 -0.015 0.000 0.746 16 E HN 0.485 nan 8.360 nan 0.000 0.452 17 A N 1.716 124.531 122.820 -0.008 0.000 1.877 17 A HA -0.241 4.081 4.320 0.004 0.000 0.216 17 A C 2.053 179.646 177.584 0.014 0.000 1.186 17 A CA 1.530 53.568 52.037 0.001 0.000 0.620 17 A CB -0.418 18.588 19.000 0.011 0.000 0.822 17 A HN 0.052 nan 8.150 nan 0.000 0.443 18 K N -0.255 120.148 120.400 0.006 0.000 2.059 18 K HA -0.247 4.075 4.320 0.004 0.000 0.212 18 K C 2.160 178.760 176.600 0.000 0.000 1.050 18 K CA 2.117 58.404 56.287 0.000 0.000 0.927 18 K CB -0.195 32.300 32.500 -0.007 0.000 0.714 18 K HN 0.466 nan 8.250 nan 0.000 0.447 19 K N 0.192 120.591 120.400 -0.001 0.000 2.103 19 K HA -0.081 4.241 4.320 0.004 0.000 0.204 19 K C 2.156 178.761 176.600 0.009 0.000 1.052 19 K CA 0.990 57.277 56.287 -0.001 0.000 0.945 19 K CB 0.119 32.616 32.500 -0.005 0.000 0.722 19 K HN 0.123 nan 8.250 nan 0.000 0.443 20 R N -0.013 120.492 120.500 0.009 0.000 2.092 20 R HA -0.081 4.261 4.340 0.004 0.000 0.231 20 R C 1.908 178.303 176.300 0.158 0.000 1.119 20 R CA 0.840 56.950 56.100 0.016 0.000 0.970 20 R CB -0.152 30.101 30.300 -0.077 0.000 0.864 20 R HN 0.086 nan 8.270 nan 0.000 0.440 21 L N 0.812 122.126 121.223 0.153 0.000 2.395 21 L HA 0.099 4.441 4.340 0.004 0.000 0.218 21 L C 0.784 177.637 176.870 -0.028 0.000 1.130 21 L CA 0.379 55.316 54.840 0.162 0.000 0.826 21 L CB -0.514 41.595 42.059 0.083 0.000 0.941 21 L HN 0.032 nan 8.230 nan 0.000 0.451 22 A N 0.198 123.002 122.820 -0.027 0.000 2.540 22 A HA 0.373 4.695 4.320 0.004 0.000 0.264 22 A C 1.537 179.053 177.584 -0.113 0.000 1.080 22 A CA 0.725 52.713 52.037 -0.081 0.000 0.776 22 A CB -1.063 17.918 19.000 -0.032 0.000 1.011 22 A HN 0.683 nan 8.150 nan 0.000 0.514 23 G N 2.233 110.880 108.800 -0.255 0.000 2.141 23 G HA2 -0.252 3.710 3.960 0.004 0.000 0.242 23 G HA3 -0.252 3.710 3.960 0.004 0.000 0.242 23 G C 0.576 175.325 174.900 -0.252 0.000 0.982 23 G CA 0.938 45.909 45.100 -0.215 0.000 0.662 23 G HN 0.833 nan 8.290 nan 0.000 0.527 24 K N -1.164 118.977 120.400 -0.432 0.000 2.606 24 K HA 0.483 4.805 4.320 0.004 0.000 0.199 24 K C 0.748 177.082 176.600 -0.444 0.000 1.403 24 K CA 0.272 56.348 56.287 -0.352 0.000 1.011 24 K CB 0.770 33.057 32.500 -0.354 0.000 1.623 24 K HN 0.338 nan 8.250 nan 0.000 0.512 25 I N 1.398 121.663 120.570 -0.509 0.000 2.493 25 I HA 0.328 4.500 4.170 0.004 0.000 0.298 25 I C -1.102 174.782 176.117 -0.388 0.000 0.998 25 I CA -0.937 60.168 61.300 -0.326 0.000 1.137 25 I CB 1.320 39.179 38.000 -0.235 0.000 1.310 25 I HN -0.010 nan 8.210 nan 0.000 0.445 26 Y N 3.446 123.717 120.300 -0.049 0.000 2.562 26 Y HA 0.369 4.923 4.550 0.005 0.000 0.343 26 Y C 0.127 176.026 175.900 -0.003 0.000 1.025 26 Y CA -0.938 57.150 58.100 -0.021 0.000 1.082 26 Y CB 1.488 39.935 38.460 -0.020 0.000 1.264 26 Y HN 0.389 nan 8.280 nan 0.000 0.478 27 K N 1.395 121.900 120.400 0.176 0.000 2.448 27 K HA 0.184 4.506 4.320 0.004 0.000 0.278 27 K C -0.312 176.352 176.600 0.108 0.000 1.009 27 K CA -0.139 56.208 56.287 0.101 0.000 0.995 27 K CB 0.409 32.953 32.500 0.074 0.000 0.917 27 K HN 0.813 nan 8.250 nan 0.000 0.481 28 T N 0.942 115.549 114.554 0.089 0.000 2.934 28 T HA 0.435 4.787 4.350 0.004 0.000 0.283 28 T C 0.662 175.425 174.700 0.105 0.000 1.005 28 T CA -0.774 61.397 62.100 0.118 0.000 1.041 28 T CB 1.495 70.445 68.868 0.137 0.000 1.042 28 T HN 0.621 nan 8.240 nan 0.000 0.505 29 G N 0.312 109.228 108.800 0.193 0.000 2.554 29 G HA2 0.429 4.391 3.960 0.004 0.000 0.238 29 G HA3 0.429 4.391 3.960 0.004 0.000 0.238 29 G C -0.272 174.574 174.900 -0.090 0.000 1.259 29 G CA -0.651 44.550 45.100 0.168 0.000 0.843 29 G HN 0.863 nan 8.290 nan 0.000 0.582 30 M N 3.030 122.562 119.600 -0.114 0.000 3.568 30 M HA 0.240 4.722 4.480 0.004 0.000 0.386 30 M C -2.526 173.752 176.300 -0.037 0.000 1.765 30 M CA -1.408 53.775 55.300 -0.195 0.000 0.568 30 M CB 1.815 34.343 32.600 -0.120 0.000 1.428 30 M HN 0.357 nan 8.290 nan 0.000 0.493 31 P HA 0.183 nan 4.420 nan 0.000 0.278 31 P C -0.918 176.398 177.300 0.027 0.000 1.238 31 P CA -0.334 62.807 63.100 0.069 0.000 0.794 31 P CB 0.789 32.553 31.700 0.106 0.000 0.955 32 R N 1.524 121.992 120.500 -0.053 0.000 2.583 32 R HA 0.105 4.447 4.340 0.004 0.000 0.274 32 R C 0.080 176.242 176.300 -0.229 0.000 0.998 32 R CA 0.290 56.065 56.100 -0.541 0.000 1.081 32 R CB 0.048 30.035 30.300 -0.522 0.000 0.940 32 R HN 0.477 nan 8.270 nan 0.000 0.413 33 S N 2.876 118.444 115.700 -0.221 0.000 2.442 33 S HA 0.168 4.640 4.470 0.004 0.000 0.297 33 S C 0.709 175.331 174.600 0.037 0.000 1.131 33 S CA -0.958 57.249 58.200 0.012 0.000 1.092 33 S CB 1.023 64.301 63.200 0.130 0.000 0.998 33 S HN 0.714 nan 8.310 nan 0.000 0.478 34 N N 3.330 122.080 118.700 0.084 0.000 2.062 34 N HA -0.132 4.610 4.740 0.004 0.000 0.191 34 N C 1.339 176.908 175.510 0.097 0.000 1.042 34 N CA 1.557 54.648 53.050 0.067 0.000 0.845 34 N CB -0.725 37.807 38.487 0.075 0.000 1.024 34 N HN 0.824 nan 8.380 nan 0.000 0.424 35 Y N 0.887 121.208 120.300 0.034 0.000 2.097 35 Y HA -0.171 4.381 4.550 0.002 0.000 0.282 35 Y C 2.133 177.983 175.900 -0.083 0.000 1.152 35 Y CA 1.577 59.645 58.100 -0.053 0.000 1.136 35 Y CB -0.649 37.738 38.460 -0.123 0.000 0.975 35 Y HN -0.079 nan 8.280 nan 0.000 0.498 36 F N -0.625 119.335 119.950 0.016 0.000 2.234 36 F HA -0.172 4.356 4.527 0.001 0.000 0.299 36 F C 2.615 178.336 175.800 -0.133 0.000 1.087 36 F CA 1.627 59.583 58.000 -0.073 0.000 1.340 36 F CB -0.683 38.333 39.000 0.026 0.000 1.031 36 F HN -0.066 nan 8.300 nan 0.000 0.500 37 S N -0.506 115.225 115.700 0.051 0.000 2.383 37 S HA -0.149 4.323 4.470 0.004 0.000 0.227 37 S C 2.134 176.692 174.600 -0.070 0.000 1.026 37 S CA 1.270 59.453 58.200 -0.028 0.000 0.981 37 S CB -0.251 62.906 63.200 -0.072 0.000 0.818 37 S HN 0.345 nan 8.310 nan 0.000 0.472 38 E N 1.227 121.357 120.200 -0.117 0.000 2.028 38 E HA -0.004 4.348 4.350 0.004 0.000 0.191 38 E C 2.321 178.806 176.600 -0.191 0.000 0.988 38 E CA 0.697 57.011 56.400 -0.144 0.000 0.799 38 E CB -0.332 29.271 29.700 -0.161 0.000 0.755 38 E HN 0.376 nan 8.360 nan 0.000 0.447 39 R N 0.078 120.380 120.500 -0.330 0.000 2.096 39 R HA -0.055 4.287 4.340 0.004 0.000 0.240 39 R C 2.476 178.687 176.300 -0.149 0.000 1.139 39 R CA 1.543 57.452 56.100 -0.319 0.000 0.952 39 R CB -1.312 28.683 30.300 -0.508 0.000 0.854 39 R HN 0.383 nan 8.270 nan 0.000 0.436 40 C N 0.262 119.510 119.300 -0.087 0.000 2.697 40 C HA 0.200 4.662 4.460 0.004 0.000 0.267 40 C C 0.608 175.591 174.990 -0.012 0.000 1.278 40 C CA -0.539 58.470 59.018 -0.016 0.000 1.708 40 C CB -0.662 27.105 27.740 0.045 0.000 1.860 40 C HN 0.508 nan 8.230 nan 0.000 0.589 41 K N 0.311 120.692 120.400 -0.032 0.000 3.035 41 K HA -0.178 4.144 4.320 0.004 0.000 0.262 41 K C 0.324 176.922 176.600 -0.002 0.000 1.024 41 K CA 0.515 56.790 56.287 -0.021 0.000 0.748 41 K CB -1.842 30.647 32.500 -0.018 0.000 1.247 41 K HN 0.733 nan 8.250 nan 0.000 0.482 42 G N 0.121 108.923 108.800 0.003 0.000 2.608 42 G HA2 0.367 4.329 3.960 0.004 0.000 0.291 42 G HA3 0.367 4.329 3.960 0.004 0.000 0.291 42 G C -1.602 173.305 174.900 0.011 0.000 1.425 42 G CA -0.974 44.139 45.100 0.022 0.000 0.787 42 G HN 0.089 nan 8.290 nan 0.000 0.484 43 E N 0.617 120.840 120.200 0.038 0.000 2.180 43 E HA 0.240 4.592 4.350 0.004 0.000 0.283 43 E C -0.271 176.318 176.600 -0.018 0.000 1.061 43 E CA -0.166 56.219 56.400 -0.025 0.000 0.861 43 E CB 1.334 31.102 29.700 0.112 0.000 1.056 43 E HN 0.147 nan 8.360 nan 0.000 0.407 44 I N 4.291 124.750 120.570 -0.185 0.000 2.339 44 I HA 0.318 4.490 4.170 0.004 0.000 0.290 44 I C -0.311 175.603 176.117 -0.338 0.000 0.994 44 I CA -0.542 60.696 61.300 -0.104 0.000 1.191 44 I CB 0.100 38.096 38.000 -0.008 0.000 1.343 44 I HN 0.344 nan 8.210 nan 0.000 0.458 45 F N 5.941 125.839 119.950 -0.087 0.000 2.492 45 F HA 0.578 5.107 4.527 0.004 0.000 0.327 45 F C 0.073 175.738 175.800 -0.225 0.000 1.079 45 F CA -0.797 57.122 58.000 -0.134 0.000 0.967 45 F CB 1.592 40.521 39.000 -0.119 0.000 1.169 45 F HN 0.131 nan 8.300 nan 0.000 0.472 46 L N 2.941 124.055 121.223 -0.181 0.000 2.316 46 L HA 0.439 4.781 4.340 0.004 0.000 0.280 46 L C -0.500 175.979 176.870 -0.651 0.000 1.006 46 L CA -1.026 53.583 54.840 -0.385 0.000 0.836 46 L CB 1.469 43.295 42.059 -0.388 0.000 1.221 46 L HN 0.403 nan 8.230 nan 0.000 0.418 47 K N 3.162 123.333 120.400 -0.381 0.000 2.310 47 K HA 0.263 4.585 4.320 0.004 0.000 0.290 47 K C -0.581 175.913 176.600 -0.177 0.000 1.077 47 K CA -0.071 56.033 56.287 -0.305 0.000 0.922 47 K CB 0.122 32.528 32.500 -0.157 0.000 1.057 47 K HN 0.183 nan 8.250 nan 0.000 0.479 48 F N 4.252 124.210 119.950 0.014 0.000 2.659 48 F HA 0.149 4.677 4.527 0.002 0.000 0.360 48 F C 0.998 176.820 175.800 0.037 0.000 1.218 48 F CA -0.279 57.734 58.000 0.022 0.000 1.317 48 F CB 0.094 39.109 39.000 0.024 0.000 1.697 48 F HN 0.615 nan 8.300 nan 0.000 0.637 49 E N 0.690 121.014 120.200 0.206 0.000 2.418 49 E HA -0.137 4.216 4.350 0.004 0.000 0.197 49 E C 1.812 178.517 176.600 0.175 0.000 1.026 49 E CA 0.396 56.906 56.400 0.183 0.000 0.862 49 E CB -0.165 29.656 29.700 0.201 0.000 0.799 49 E HN 0.545 nan 8.360 nan 0.000 0.518 50 N N 0.618 119.421 118.700 0.172 0.000 2.272 50 N HA -0.184 4.559 4.740 0.004 0.000 0.185 50 N C 1.472 177.026 175.510 0.073 0.000 1.014 50 N CA 1.038 54.156 53.050 0.112 0.000 0.870 50 N CB -0.455 38.088 38.487 0.094 0.000 0.975 50 N HN 0.249 nan 8.380 nan 0.000 0.433 51 M N -0.738 118.916 119.600 0.090 0.000 2.431 51 M HA 0.162 4.644 4.480 0.004 0.000 0.237 51 M C 0.486 176.828 176.300 0.070 0.000 1.130 51 M CA -0.289 55.044 55.300 0.054 0.000 1.002 51 M CB 0.191 32.815 32.600 0.039 0.000 1.524 51 M HN 0.001 nan 8.290 nan 0.000 0.482 52 Q N 1.668 121.520 119.800 0.086 0.000 2.443 52 Q HA 0.221 4.563 4.340 0.004 0.000 0.232 52 Q C -0.312 175.707 176.000 0.031 0.000 1.026 52 Q CA 0.273 56.117 55.803 0.069 0.000 0.924 52 Q CB 0.726 29.517 28.738 0.087 0.000 1.256 52 Q HN 0.230 nan 8.270 nan 0.000 0.519 53 R N 0.889 121.390 120.500 0.002 0.000 2.585 53 R HA 0.033 4.375 4.340 0.004 0.000 0.275 53 R C 0.572 176.825 176.300 -0.078 0.000 1.018 53 R CA 1.244 57.320 56.100 -0.040 0.000 1.072 53 R CB -0.112 30.134 30.300 -0.090 0.000 0.953 53 R HN 1.088 nan 8.270 nan 0.000 0.419 54 T N -1.717 112.805 114.554 -0.053 0.000 7.058 54 T HA -0.219 4.133 4.350 0.004 0.000 0.289 54 T C 1.068 175.797 174.700 0.050 0.000 2.142 54 T CA 1.319 63.404 62.100 -0.025 0.000 3.531 54 T CB -1.850 66.888 68.868 -0.216 0.000 1.423 54 T HN 1.390 nan 8.240 nan 0.000 1.040 55 G N -0.136 108.681 108.800 0.029 0.000 2.179 55 G HA2 0.234 4.196 3.960 0.004 0.000 0.220 55 G HA3 0.234 4.196 3.960 0.004 0.000 0.220 55 G C 0.393 175.309 174.900 0.028 0.000 0.990 55 G CA 0.999 46.121 45.100 0.037 0.000 0.646 55 G HN 2.519 nan 8.290 nan 0.000 0.517 56 S N -0.695 115.001 115.700 -0.006 0.000 2.656 56 S HA 0.821 5.293 4.470 0.004 0.000 0.273 56 S C 0.095 174.673 174.600 -0.036 0.000 1.168 56 S CA -0.337 57.852 58.200 -0.019 0.000 0.817 56 S CB 1.472 64.589 63.200 -0.139 0.000 1.146 56 S HN 1.628 nan 8.310 nan 0.000 0.475 60 R N 0.795 121.342 120.500 0.079 0.000 2.088 60 R HA 0.002 4.344 4.340 0.004 0.000 0.232 60 R C 2.026 178.415 176.300 0.149 0.000 1.136 60 R CA 2.011 58.192 56.100 0.134 0.000 0.926 60 R CB -1.041 29.352 30.300 0.154 0.000 0.837 60 R HN 0.507 nan 8.270 nan 0.000 0.429 61 G N 0.489 109.378 108.800 0.148 0.000 2.422 61 G HA2 -0.255 3.707 3.960 0.004 0.000 0.218 61 G HA3 -0.255 3.707 3.960 0.004 0.000 0.218 61 G C 1.538 176.481 174.900 0.072 0.000 1.146 61 G CA 0.800 45.971 45.100 0.118 0.000 0.769 61 G HN 0.437 nan 8.290 nan 0.000 0.547 62 A N 0.094 122.950 122.820 0.059 0.000 1.969 62 A HA 0.130 4.452 4.320 0.004 0.000 0.218 62 A C 2.122 179.726 177.584 0.034 0.000 1.169 62 A CA 1.434 53.475 52.037 0.007 0.000 0.635 62 A CB -0.434 18.523 19.000 -0.070 0.000 0.810 62 A HN 0.392 nan 8.150 nan 0.000 0.445 63 F N 1.143 121.056 119.950 -0.062 0.000 2.234 63 F HA -0.063 4.467 4.527 0.005 0.000 0.296 63 F C 1.901 177.675 175.800 -0.045 0.000 1.089 63 F CA 1.535 59.499 58.000 -0.061 0.000 1.343 63 F CB -0.359 38.604 39.000 -0.062 0.000 1.040 63 F HN 0.301 nan 8.300 nan 0.000 0.498 64 N N 0.718 119.361 118.700 -0.095 0.000 2.084 64 N HA -0.223 4.520 4.740 0.004 0.000 0.190 64 N C 1.866 177.270 175.510 -0.177 0.000 1.030 64 N CA 1.569 54.521 53.050 -0.163 0.000 0.849 64 N CB -0.269 38.201 38.487 -0.029 0.000 1.012 64 N HN 0.146 nan 8.380 nan 0.000 0.423 65 K N 0.620 120.954 120.400 -0.110 0.000 1.985 65 K HA 0.020 4.342 4.320 0.004 0.000 0.210 65 K C 2.015 178.533 176.600 -0.137 0.000 1.047 65 K CA 1.301 57.529 56.287 -0.098 0.000 0.932 65 K CB -0.821 31.640 32.500 -0.065 0.000 0.716 65 K HN 0.233 nan 8.250 nan 0.000 0.439 66 L N 0.752 121.882 121.223 -0.154 0.000 2.127 66 L HA -0.183 4.159 4.340 0.004 0.000 0.211 66 L C 2.360 179.106 176.870 -0.207 0.000 1.089 66 L CA 1.760 56.508 54.840 -0.153 0.000 0.757 66 L CB -0.471 41.519 42.059 -0.115 0.000 0.899 66 L HN 0.411 nan 8.230 nan 0.000 0.434 67 S N -1.986 113.503 115.700 -0.352 0.000 2.503 67 S HA -0.055 4.417 4.470 0.004 0.000 0.217 67 S C 1.977 176.435 174.600 -0.236 0.000 0.999 67 S CA 0.410 58.390 58.200 -0.367 0.000 0.914 67 S CB -0.102 62.681 63.200 -0.696 0.000 0.782 67 S HN 0.440 nan 8.310 nan 0.000 0.520 68 S N 1.165 116.746 115.700 -0.199 0.000 2.527 68 S HA 0.288 4.761 4.470 0.004 0.000 0.222 68 S C 0.647 175.193 174.600 -0.090 0.000 0.985 68 S CA -0.483 57.642 58.200 -0.125 0.000 0.921 68 S CB -0.791 62.347 63.200 -0.103 0.000 0.772 68 S HN 0.520 nan 8.310 nan 0.000 0.529 69 L N 3.047 124.215 121.223 -0.093 0.000 2.467 69 L HA 0.219 4.561 4.340 0.004 0.000 0.270 69 L C 1.200 178.036 176.870 -0.056 0.000 1.205 69 L CA -0.335 54.466 54.840 -0.065 0.000 0.828 69 L CB 0.253 42.275 42.059 -0.062 0.000 1.101 69 L HN 0.302 nan 8.230 nan 0.000 0.479 70 T N -1.456 113.074 114.554 -0.040 0.000 2.788 70 T HA 0.223 4.575 4.350 0.004 0.000 0.287 70 T C 1.212 175.894 174.700 -0.029 0.000 1.007 70 T CA -0.044 62.036 62.100 -0.032 0.000 1.005 70 T CB 1.135 69.989 68.868 -0.023 0.000 1.012 70 T HN 0.722 nan 8.240 nan 0.000 0.530 71 E N 0.602 120.788 120.200 -0.024 0.000 2.085 71 E HA -0.024 4.328 4.350 0.004 0.000 0.194 71 E C 2.510 179.101 176.600 -0.015 0.000 0.994 71 E CA 1.802 58.191 56.400 -0.019 0.000 0.801 71 E CB -1.369 28.322 29.700 -0.015 0.000 0.743 71 E HN 0.985 nan 8.360 nan 0.000 0.453 72 A N 0.645 123.457 122.820 -0.014 0.000 1.986 72 A HA -0.236 4.086 4.320 0.004 0.000 0.220 72 A C 2.154 179.732 177.584 -0.011 0.000 1.171 72 A CA 1.932 53.963 52.037 -0.010 0.000 0.640 72 A CB -0.303 18.691 19.000 -0.009 0.000 0.811 72 A HN 0.612 nan 8.150 nan 0.000 0.451 73 E N -0.781 119.410 120.200 -0.015 0.000 2.190 73 E HA -0.047 4.306 4.350 0.004 0.000 0.191 73 E C 1.957 178.547 176.600 -0.016 0.000 0.978 73 E CA 0.729 57.120 56.400 -0.015 0.000 0.839 73 E CB -0.012 29.677 29.700 -0.019 0.000 0.787 73 E HN 0.573 nan 8.360 nan 0.000 0.473 74 K N 0.884 121.272 120.400 -0.021 0.000 2.148 74 K HA -0.133 4.189 4.320 0.004 0.000 0.204 74 K C 2.154 178.747 176.600 -0.012 0.000 1.050 74 K CA 1.177 57.452 56.287 -0.020 0.000 0.942 74 K CB -0.049 32.436 32.500 -0.024 0.000 0.724 74 K HN 0.047 nan 8.250 nan 0.000 0.446 75 R N 1.346 121.840 120.500 -0.009 0.000 2.189 75 R HA -0.066 4.276 4.340 0.004 0.000 0.223 75 R C 1.424 177.722 176.300 -0.003 0.000 1.092 75 R CA 1.233 57.330 56.100 -0.005 0.000 0.989 75 R CB -0.244 30.053 30.300 -0.005 0.000 0.876 75 R HN 0.011 nan 8.270 nan 0.000 0.457 76 K N 0.928 121.326 120.400 -0.004 0.000 2.442 76 K HA 0.064 4.386 4.320 0.004 0.000 0.198 76 K C 0.705 177.306 176.600 0.002 0.000 1.042 76 K CA 0.586 56.873 56.287 -0.000 0.000 0.958 76 K CB -0.173 32.327 32.500 0.001 0.000 0.766 76 K HN 0.476 nan 8.250 nan 0.000 0.474 77 G N 1.121 109.920 108.800 -0.000 0.000 2.846 77 G HA2 -0.222 3.740 3.960 0.004 0.000 0.660 77 G HA3 -0.222 3.740 3.960 0.004 0.000 0.660 77 G C -0.366 174.535 174.900 0.003 0.000 1.464 77 G CA -0.363 44.738 45.100 0.001 0.000 0.891 77 G HN 0.320 nan 8.290 nan 0.000 0.552 78 V N -3.112 116.803 119.914 0.002 0.000 3.130 78 V HA 0.957 5.079 4.120 0.004 0.000 0.310 78 V C -0.119 175.984 176.094 0.016 0.000 1.158 78 V CA -0.249 62.053 62.300 0.003 0.000 1.029 78 V CB 1.619 33.428 31.823 -0.023 0.000 1.057 78 V HN 2.469 nan 8.190 nan 0.000 0.436 79 V N 0.981 120.916 119.914 0.036 0.000 2.969 79 V HA 1.011 5.133 4.120 0.004 0.000 0.304 79 V C -0.304 175.851 176.094 0.102 0.000 1.192 79 V CA 0.448 62.792 62.300 0.073 0.000 0.962 79 V CB 1.701 33.584 31.823 0.100 0.000 1.045 79 V HN 2.243 nan 8.190 nan 0.000 0.428 80 A N 4.170 127.059 122.820 0.116 0.000 2.567 80 A HA 0.992 5.314 4.320 0.004 0.000 0.289 80 A C -0.730 176.988 177.584 0.224 0.000 1.177 80 A CA -0.046 52.094 52.037 0.171 0.000 0.694 80 A CB 1.593 20.667 19.000 0.123 0.000 1.292 80 A HN 2.193 nan 8.150 nan 0.000 0.425 81 C N -0.579 118.897 119.300 0.294 0.000 2.609 81 C HA 0.976 5.438 4.460 0.004 0.000 0.313 81 C C -0.360 174.824 174.990 0.323 0.000 1.175 81 C CA -0.421 58.750 59.018 0.255 0.000 1.434 81 C CB 0.538 28.390 27.740 0.186 0.000 2.005 81 C HN 1.968 nan 8.230 nan 0.000 0.471 82 S N 1.041 116.906 115.700 0.275 0.000 2.586 82 S HA 0.683 5.155 4.470 0.004 0.000 0.277 82 S C -0.101 174.609 174.600 0.184 0.000 1.131 82 S CA 0.317 58.670 58.200 0.255 0.000 0.848 82 S CB 1.036 64.391 63.200 0.259 0.000 1.091 82 S HN 2.225 nan 8.310 nan 0.000 0.453 83 A N 1.610 124.518 122.820 0.147 0.000 2.348 83 A HA 0.718 5.040 4.320 0.004 0.000 0.224 83 A C 1.071 178.701 177.584 0.077 0.000 1.227 83 A CA 1.005 53.106 52.037 0.106 0.000 0.885 83 A CB -0.519 18.536 19.000 0.092 0.000 0.933 83 A HN 1.467 nan 8.150 nan 0.000 0.506 84 G N -0.583 108.265 108.800 0.079 0.000 3.409 84 G HA2 0.165 4.127 3.960 0.004 0.000 0.168 84 G HA3 0.165 4.127 3.960 0.004 0.000 0.168 84 G C 0.484 175.419 174.900 0.057 0.000 1.403 84 G CA 0.394 45.530 45.100 0.060 0.000 1.195 84 G HN 0.107 nan 8.290 nan 0.000 0.751 85 N N 0.147 118.871 118.700 0.040 0.000 2.216 85 N HA -0.012 4.730 4.740 0.004 0.000 0.183 85 N C 1.731 177.233 175.510 -0.014 0.000 1.017 85 N CA 1.471 54.520 53.050 -0.002 0.000 0.861 85 N CB -0.470 37.987 38.487 -0.050 0.000 0.986 85 N HN 0.554 nan 8.380 nan 0.000 0.428 86 H N 0.744 119.779 119.070 -0.059 0.000 2.357 86 H HA 0.139 4.697 4.556 0.003 0.000 0.301 86 H C 1.822 177.127 175.328 -0.039 0.000 1.082 86 H CA 1.778 57.787 56.048 -0.064 0.000 1.342 86 H CB -0.223 29.523 29.762 -0.027 0.000 1.389 86 H HN 0.173 nan 8.280 nan 0.000 0.511 87 A N 0.518 123.330 122.820 -0.012 0.000 1.917 87 A HA -0.287 4.035 4.320 0.004 0.000 0.219 87 A C 2.295 179.840 177.584 -0.064 0.000 1.182 87 A CA 2.116 54.131 52.037 -0.036 0.000 0.633 87 A CB -0.652 18.384 19.000 0.060 0.000 0.819 87 A HN 0.692 nan 8.150 nan 0.000 0.448 88 Q N -1.141 118.643 119.800 -0.027 0.000 2.083 88 Q HA -0.046 4.296 4.340 0.004 0.000 0.198 88 Q C 2.298 178.188 176.000 -0.183 0.000 0.969 88 Q CA 0.990 56.797 55.803 0.007 0.000 0.838 88 Q CB -0.417 28.379 28.738 0.097 0.000 0.900 88 Q HN 0.686 nan 8.270 nan 0.000 0.436 89 G N 0.925 109.597 108.800 -0.213 0.000 2.446 89 G HA2 -0.251 3.711 3.960 0.004 0.000 0.217 89 G HA3 -0.251 3.711 3.960 0.004 0.000 0.217 89 G C 1.610 176.366 174.900 -0.241 0.000 1.168 89 G CA 1.340 46.293 45.100 -0.246 0.000 0.771 89 G HN 0.366 nan 8.290 nan 0.000 0.551 90 V N -1.633 118.100 119.914 -0.302 0.000 2.515 90 V HA -0.055 4.067 4.120 0.004 0.000 0.250 90 V C 2.584 178.594 176.094 -0.141 0.000 1.058 90 V CA 2.456 64.614 62.300 -0.237 0.000 1.064 90 V CB -0.501 31.133 31.823 -0.315 0.000 0.675 90 V HN 0.297 nan 8.190 nan 0.000 0.461 91 S N -0.026 115.597 115.700 -0.127 0.000 2.345 91 S HA -0.162 4.310 4.470 0.004 0.000 0.220 91 S C 2.105 176.666 174.600 -0.065 0.000 1.031 91 S CA 1.837 60.012 58.200 -0.042 0.000 0.996 91 S CB -0.418 62.819 63.200 0.061 0.000 0.882 91 S HN 0.681 nan 8.310 nan 0.000 0.445 92 L N 1.309 122.384 121.223 -0.247 0.000 2.012 92 L HA -0.056 4.286 4.340 0.004 0.000 0.210 92 L C 2.560 179.355 176.870 -0.124 0.000 1.073 92 L CA 2.687 57.339 54.840 -0.313 0.000 0.748 92 L CB -1.822 39.855 42.059 -0.638 0.000 0.891 92 L HN 0.611 nan 8.230 nan 0.000 0.431 93 S N -1.894 113.759 115.700 -0.078 0.000 2.382 93 S HA -0.222 4.250 4.470 0.004 0.000 0.228 93 S C 1.971 176.612 174.600 0.068 0.000 1.027 93 S CA 1.520 59.768 58.200 0.080 0.000 0.991 93 S CB -0.812 62.454 63.200 0.110 0.000 0.823 93 S HN 0.798 nan 8.310 nan 0.000 0.469 94 C N 1.468 120.772 119.300 0.008 0.000 2.440 94 C HA 0.082 4.544 4.460 0.004 0.000 0.278 94 C C 2.997 178.002 174.990 0.026 0.000 1.295 94 C CA 0.436 59.460 59.018 0.010 0.000 1.738 94 C CB -1.462 26.275 27.740 -0.006 0.000 1.987 94 C HN 0.678 nan 8.230 nan 0.000 0.492 95 A N 0.095 122.932 122.820 0.029 0.000 1.854 95 A HA -0.132 4.190 4.320 0.004 0.000 0.214 95 A C 2.130 179.740 177.584 0.043 0.000 1.192 95 A CA 1.592 53.653 52.037 0.039 0.000 0.611 95 A CB -0.615 18.417 19.000 0.055 0.000 0.832 95 A HN 0.543 nan 8.150 nan 0.000 0.442 96 M N -0.703 118.923 119.600 0.044 0.000 2.106 96 M HA -0.157 4.325 4.480 0.004 0.000 0.259 96 M C 1.781 178.146 176.300 0.109 0.000 1.068 96 M CA 1.554 56.893 55.300 0.065 0.000 1.100 96 M CB -0.423 32.206 32.600 0.049 0.000 1.351 96 M HN 0.343 nan 8.290 nan 0.000 0.404 97 L N -1.301 119.993 121.223 0.118 0.000 2.529 97 L HA 0.200 4.542 4.340 0.004 0.000 0.223 97 L C 1.369 178.263 176.870 0.040 0.000 1.113 97 L CA 0.221 55.111 54.840 0.082 0.000 0.861 97 L CB -0.222 41.867 42.059 0.050 0.000 1.012 97 L HN 0.597 nan 8.230 nan 0.000 0.461 98 G N 1.142 109.964 108.800 0.037 0.000 2.153 98 G HA2 -0.291 3.671 3.960 0.004 0.000 0.252 98 G HA3 -0.291 3.671 3.960 0.004 0.000 0.252 98 G C 0.239 175.148 174.900 0.014 0.000 0.994 98 G CA -0.051 45.064 45.100 0.024 0.000 0.698 98 G HN 0.297 nan 8.290 nan 0.000 0.521 99 I N 0.788 121.364 120.570 0.010 0.000 2.474 99 I HA 0.183 4.355 4.170 0.004 0.000 0.287 99 I C 0.499 176.618 176.117 0.003 0.000 1.048 99 I CA -0.595 60.705 61.300 0.000 0.000 1.383 99 I CB 0.833 38.826 38.000 -0.011 0.000 1.412 99 I HN 0.033 nan 8.210 nan 0.000 0.531 100 D N 5.555 125.956 120.400 0.002 0.000 2.358 100 D HA 0.230 4.872 4.640 0.004 0.000 0.258 100 D C -0.037 176.264 176.300 0.002 0.000 1.223 100 D CA 0.205 54.208 54.000 0.004 0.000 0.886 100 D CB 0.915 41.718 40.800 0.004 0.000 1.120 100 D HN 0.665 nan 8.370 nan 0.000 0.482 101 G N 3.129 111.931 108.800 0.003 0.000 2.452 101 G HA2 0.480 4.442 3.960 0.004 0.000 0.324 101 G HA3 0.480 4.442 3.960 0.004 0.000 0.324 101 G C -0.810 174.095 174.900 0.009 0.000 1.214 101 G CA -0.688 44.412 45.100 0.000 0.000 0.947 101 G HN 0.437 nan 8.290 nan 0.000 0.478 102 K N 0.780 121.188 120.400 0.013 0.000 2.318 102 K HA 0.694 5.016 4.320 0.004 0.000 0.249 102 K C -1.342 175.277 176.600 0.031 0.000 0.942 102 K CA -0.647 55.653 56.287 0.021 0.000 0.808 102 K CB 2.488 35.000 32.500 0.020 0.000 1.189 102 K HN 0.269 nan 8.250 nan 0.000 0.428 103 V N 3.629 123.566 119.914 0.038 0.000 2.569 103 V HA 0.285 4.407 4.120 0.004 0.000 0.301 103 V C -0.605 175.529 176.094 0.067 0.000 1.044 103 V CA -1.019 61.315 62.300 0.057 0.000 0.874 103 V CB 1.707 33.560 31.823 0.050 0.000 1.002 103 V HN 0.515 nan 8.190 nan 0.000 0.424 104 V N 6.120 126.084 119.914 0.084 0.000 2.567 104 V HA 0.579 4.701 4.120 0.004 0.000 0.289 104 V C 0.130 176.292 176.094 0.114 0.000 1.049 104 V CA -0.202 62.148 62.300 0.083 0.000 0.969 104 V CB 1.441 33.299 31.823 0.058 0.000 0.995 104 V HN 0.841 nan 8.190 nan 0.000 0.471 105 M N 5.486 125.155 119.600 0.115 0.000 2.593 105 M HA 0.519 5.001 4.480 0.004 0.000 0.290 105 M C -2.831 173.542 176.300 0.122 0.000 1.244 105 M CA -1.829 53.545 55.300 0.123 0.000 0.857 105 M CB 2.886 35.545 32.600 0.099 0.000 1.738 105 M HN 0.322 nan 8.290 nan 0.000 0.461 106 P HA 0.199 nan 4.420 nan 0.000 0.274 106 P C -0.296 177.040 177.300 0.060 0.000 1.256 106 P CA -0.146 63.008 63.100 0.090 0.000 0.795 106 P CB 0.269 32.030 31.700 0.101 0.000 1.038 107 K N -0.006 120.412 120.400 0.031 0.000 2.627 107 K HA 0.347 4.670 4.320 0.004 0.000 0.212 107 K C 1.105 177.716 176.600 0.019 0.000 1.041 107 K CA 0.404 56.702 56.287 0.018 0.000 1.205 107 K CB -1.141 31.355 32.500 -0.008 0.000 0.936 107 K HN 0.765 nan 8.250 nan 0.000 0.489 108 G N -0.753 108.065 108.800 0.029 0.000 5.432 108 G HA2 0.462 4.424 3.960 0.004 0.000 0.221 108 G HA3 0.462 4.424 3.960 0.004 0.000 0.221 108 G C 0.055 174.974 174.900 0.032 0.000 0.809 108 G CA 0.398 45.514 45.100 0.026 0.000 0.700 108 G HN 0.719 nan 8.290 nan 0.000 0.367 109 A N 1.227 124.071 122.820 0.040 0.000 2.401 109 A HA 0.710 5.032 4.320 0.004 0.000 0.259 109 A C -1.903 175.700 177.584 0.033 0.000 1.103 109 A CA -1.007 51.056 52.037 0.044 0.000 0.789 109 A CB -0.045 18.989 19.000 0.058 0.000 1.035 109 A HN 0.139 nan 8.150 nan 0.000 0.491 110 P HA 0.071 nan 4.420 nan 0.000 0.257 110 P C 1.129 178.439 177.300 0.018 0.000 1.153 110 P CA 1.122 64.235 63.100 0.021 0.000 0.762 110 P CB 0.234 31.946 31.700 0.021 0.000 0.743 111 K N 2.465 122.872 120.400 0.012 0.000 2.211 111 K HA -0.196 4.126 4.320 0.004 0.000 0.204 111 K C 2.015 178.616 176.600 0.001 0.000 1.047 111 K CA 2.253 58.544 56.287 0.007 0.000 0.935 111 K CB -1.476 31.026 32.500 0.003 0.000 0.728 111 K HN 0.649 nan 8.250 nan 0.000 0.452 112 S N 0.062 115.763 115.700 0.001 0.000 2.382 112 S HA -0.079 4.393 4.470 0.004 0.000 0.228 112 S C 2.452 177.050 174.600 -0.003 0.000 1.027 112 S CA 1.727 59.924 58.200 -0.006 0.000 0.991 112 S CB -0.420 62.778 63.200 -0.003 0.000 0.823 112 S HN 0.754 nan 8.310 nan 0.000 0.469 113 K N 1.166 121.573 120.400 0.011 0.000 2.155 113 K HA 0.464 4.786 4.320 0.004 0.000 0.203 113 K C 2.497 179.111 176.600 0.024 0.000 1.052 113 K CA 1.186 57.487 56.287 0.024 0.000 0.948 113 K CB -1.831 30.690 32.500 0.035 0.000 0.728 113 K HN 0.782 nan 8.250 nan 0.000 0.448 114 V N 0.088 120.014 119.914 0.019 0.000 2.667 114 V HA 0.301 4.424 4.120 0.004 0.000 0.252 114 V C 2.612 178.709 176.094 0.005 0.000 1.065 114 V CA 2.438 64.751 62.300 0.020 0.000 1.083 114 V CB -0.722 31.113 31.823 0.021 0.000 0.692 114 V HN 0.555 nan 8.190 nan 0.000 0.468 115 A N -0.409 122.403 122.820 -0.013 0.000 1.956 115 A HA 0.409 4.731 4.320 0.004 0.000 0.212 115 A C 2.522 180.061 177.584 -0.076 0.000 1.188 115 A CA 1.502 53.517 52.037 -0.037 0.000 0.675 115 A CB -0.516 18.459 19.000 -0.042 0.000 0.845 115 A HN 1.105 nan 8.150 nan 0.000 0.455 116 A N 0.345 123.115 122.820 -0.084 0.000 1.948 116 A HA -0.167 4.155 4.320 0.004 0.000 0.220 116 A C 2.383 179.883 177.584 -0.141 0.000 1.177 116 A CA 2.656 54.591 52.037 -0.170 0.000 0.636 116 A CB -1.292 17.662 19.000 -0.076 0.000 0.815 116 A HN 0.718 nan 8.150 nan 0.000 0.449 117 T N -3.912 110.653 114.554 0.018 0.000 2.942 117 T HA -0.102 4.250 4.350 0.004 0.000 0.265 117 T C 1.839 176.580 174.700 0.069 0.000 1.062 117 T CA 1.234 63.399 62.100 0.109 0.000 1.139 117 T CB -0.943 67.977 68.868 0.087 0.000 0.883 117 T HN 0.403 nan 8.240 nan 0.000 0.468 118 C N 2.117 121.424 119.300 0.012 0.000 2.453 118 C HA -0.018 4.444 4.460 0.004 0.000 0.277 118 C C 2.680 177.663 174.990 -0.012 0.000 1.262 118 C CA 0.559 59.580 59.018 0.005 0.000 1.718 118 C CB -0.922 26.814 27.740 -0.007 0.000 2.031 118 C HN 0.559 nan 8.230 nan 0.000 0.480 119 D N -0.255 120.098 120.400 -0.079 0.000 2.149 119 D HA -0.147 4.495 4.640 0.004 0.000 0.198 119 D C 1.502 177.757 176.300 -0.076 0.000 0.990 119 D CA 1.438 55.363 54.000 -0.125 0.000 0.839 119 D CB -0.444 40.209 40.800 -0.245 0.000 0.948 119 D HN 0.651 nan 8.370 nan 0.000 0.460 120 Y N 0.299 120.592 120.300 -0.011 0.000 2.632 120 Y HA -0.143 4.409 4.550 0.003 0.000 0.301 120 Y C 1.676 177.569 175.900 -0.011 0.000 1.172 120 Y CA 0.384 58.475 58.100 -0.014 0.000 1.328 120 Y CB 0.281 38.728 38.460 -0.022 0.000 1.016 120 Y HN 0.054 nan 8.280 nan 0.000 0.529 121 S N -2.100 113.673 115.700 0.121 0.000 1.325 121 S HA -0.193 4.279 4.470 0.004 0.000 0.251 121 S C 0.489 175.119 174.600 0.050 0.000 0.686 121 S CA -0.090 58.152 58.200 0.070 0.000 1.070 121 S CB -1.831 61.409 63.200 0.067 0.000 1.140 121 S HN 0.433 nan 8.310 nan 0.000 0.492 122 A N 2.414 125.267 122.820 0.056 0.000 2.386 122 A HA 0.567 4.889 4.320 0.004 0.000 0.248 122 A C 0.238 177.841 177.584 0.032 0.000 1.082 122 A CA 0.590 52.648 52.037 0.035 0.000 0.789 122 A CB 0.177 19.193 19.000 0.027 0.000 1.025 122 A HN 0.716 nan 8.150 nan 0.000 0.490 123 E N 1.631 121.846 120.200 0.025 0.000 2.257 123 E HA 0.385 4.737 4.350 0.004 0.000 0.278 123 E C -0.941 175.676 176.600 0.028 0.000 1.049 123 E CA -0.409 56.005 56.400 0.023 0.000 0.876 123 E CB 0.580 30.291 29.700 0.018 0.000 1.035 123 E HN 0.380 nan 8.360 nan 0.000 0.419 124 V N 4.088 124.020 119.914 0.030 0.000 2.546 124 V HA 0.421 4.543 4.120 0.004 0.000 0.284 124 V C 0.451 176.568 176.094 0.037 0.000 1.050 124 V CA -0.196 62.127 62.300 0.037 0.000 0.981 124 V CB 1.115 32.960 31.823 0.038 0.000 0.990 124 V HN 0.634 nan 8.190 nan 0.000 0.474 125 V N 5.941 125.882 119.914 0.046 0.000 2.376 125 V HA 0.647 4.769 4.120 0.004 0.000 0.287 125 V C -0.593 175.548 176.094 0.078 0.000 1.015 125 V CA -0.668 61.663 62.300 0.051 0.000 0.834 125 V CB 1.396 33.238 31.823 0.033 0.000 1.001 125 V HN 0.695 nan 8.190 nan 0.000 0.428 126 L N 4.235 125.506 121.223 0.080 0.000 2.367 126 L HA 0.726 5.068 4.340 0.004 0.000 0.275 126 L C -0.038 176.921 176.870 0.148 0.000 1.129 126 L CA 0.082 54.978 54.840 0.093 0.000 0.839 126 L CB 0.815 42.910 42.059 0.060 0.000 1.133 126 L HN 0.859 nan 8.230 nan 0.000 0.453 127 H N 2.232 121.315 119.070 0.022 0.000 3.137 127 H HA 0.540 5.098 4.556 0.003 0.000 0.336 127 H C -0.264 175.072 175.328 0.013 0.000 1.055 127 H CA 0.037 56.093 56.048 0.013 0.000 1.349 127 H CB 1.212 30.978 29.762 0.007 0.000 1.939 127 H HN 0.830 nan 8.280 nan 0.000 0.487 128 G N 2.130 110.662 108.800 -0.446 0.000 2.731 128 G HA2 0.053 4.015 3.960 0.004 0.000 0.686 128 G HA3 0.053 4.015 3.960 0.004 0.000 0.686 128 G C 0.106 174.950 174.900 -0.094 0.000 1.395 128 G CA 0.119 45.040 45.100 -0.298 0.000 0.870 128 G HN 1.119 nan 8.290 nan 0.000 0.591 129 D N 0.321 120.682 120.400 -0.065 0.000 2.491 129 D HA 0.525 5.167 4.640 0.004 0.000 0.228 129 D C 0.696 177.006 176.300 0.017 0.000 1.183 129 D CA 0.989 54.979 54.000 -0.016 0.000 0.827 129 D CB -0.446 40.341 40.800 -0.022 0.000 0.989 129 D HN 1.292 nan 8.370 nan 0.000 0.494 130 N N -3.179 115.543 118.700 0.037 0.000 3.106 130 N HA 0.353 5.095 4.740 0.004 0.000 0.253 130 N C -0.032 175.563 175.510 0.141 0.000 1.506 130 N CA -0.829 52.272 53.050 0.086 0.000 0.876 130 N CB 0.525 39.053 38.487 0.068 0.000 1.452 130 N HN -0.108 nan 8.380 nan 0.000 0.542 131 F N 0.620 120.589 119.950 0.031 0.000 2.206 131 F HA 0.266 4.795 4.527 0.004 0.000 0.298 131 F C 1.153 176.980 175.800 0.045 0.000 1.090 131 F CA 1.290 59.316 58.000 0.044 0.000 1.323 131 F CB -0.455 38.571 39.000 0.043 0.000 1.028 131 F HN 0.635 nan 8.300 nan 0.000 0.492 132 N N 0.005 118.647 118.700 -0.098 0.000 2.331 132 N HA -0.157 4.585 4.740 0.004 0.000 0.180 132 N C 1.223 176.643 175.510 -0.150 0.000 1.019 132 N CA 1.001 53.933 53.050 -0.197 0.000 0.881 132 N CB -0.157 38.302 38.487 -0.047 0.000 0.972 132 N HN 0.206 nan 8.380 nan 0.000 0.435 133 D N 0.289 120.652 120.400 -0.060 0.000 2.117 133 D HA -0.118 4.524 4.640 0.004 0.000 0.197 133 D C 1.909 178.235 176.300 0.044 0.000 0.987 133 D CA 1.308 55.317 54.000 0.014 0.000 0.829 133 D CB -0.623 40.188 40.800 0.019 0.000 0.961 133 D HN 0.288 nan 8.370 nan 0.000 0.460 134 T N 1.168 115.703 114.554 -0.032 0.000 2.684 134 T HA -0.130 4.223 4.350 0.004 0.000 0.267 134 T C 2.296 176.904 174.700 -0.153 0.000 1.036 134 T CA 0.838 62.911 62.100 -0.046 0.000 1.148 134 T CB -0.360 68.471 68.868 -0.062 0.000 0.863 134 T HN 0.188 nan 8.240 nan 0.000 0.436 135 I N 1.551 121.925 120.570 -0.326 0.000 2.394 135 I HA -0.089 4.083 4.170 0.004 0.000 0.251 135 I C 2.960 178.956 176.117 -0.202 0.000 1.136 135 I CA 0.815 61.931 61.300 -0.306 0.000 1.425 135 I CB -0.530 37.226 38.000 -0.407 0.000 1.079 135 I HN 0.216 nan 8.210 nan 0.000 0.425 136 A N 0.926 123.659 122.820 -0.145 0.000 1.902 136 A HA -0.261 4.061 4.320 0.004 0.000 0.217 136 A C 2.301 179.819 177.584 -0.111 0.000 1.181 136 A CA 1.978 53.958 52.037 -0.096 0.000 0.623 136 A CB -0.419 18.563 19.000 -0.031 0.000 0.818 136 A HN 0.237 nan 8.150 nan 0.000 0.443 137 K N -0.258 120.059 120.400 -0.138 0.000 2.057 137 K HA -0.023 4.300 4.320 0.004 0.000 0.206 137 K C 1.708 178.214 176.600 -0.156 0.000 1.050 137 K CA 1.583 57.725 56.287 -0.241 0.000 0.935 137 K CB -0.616 31.621 32.500 -0.438 0.000 0.715 137 K HN 0.179 nan 8.250 nan 0.000 0.439 138 V N 1.106 120.950 119.914 -0.117 0.000 2.287 138 V HA -0.285 3.837 4.120 0.004 0.000 0.248 138 V C 2.354 178.385 176.094 -0.105 0.000 1.053 138 V CA 2.153 64.409 62.300 -0.074 0.000 1.027 138 V CB -0.863 30.934 31.823 -0.043 0.000 0.646 138 V HN 0.612 nan 8.190 nan 0.000 0.447 139 S N -0.249 115.361 115.700 -0.150 0.000 2.383 139 S HA -0.315 4.157 4.470 0.004 0.000 0.229 139 S C 1.969 176.511 174.600 -0.096 0.000 1.030 139 S CA 2.012 60.127 58.200 -0.142 0.000 1.002 139 S CB -0.520 62.593 63.200 -0.146 0.000 0.829 139 S HN 0.738 nan 8.310 nan 0.000 0.467 140 E N 0.859 121.003 120.200 -0.093 0.000 2.072 140 E HA -0.087 4.265 4.350 0.004 0.000 0.191 140 E C 2.042 178.604 176.600 -0.063 0.000 0.985 140 E CA 1.339 57.692 56.400 -0.077 0.000 0.801 140 E CB -0.232 29.412 29.700 -0.092 0.000 0.750 140 E HN 0.695 nan 8.360 nan 0.000 0.452 141 I N 0.411 120.943 120.570 -0.065 0.000 2.252 141 I HA -0.244 3.928 4.170 0.004 0.000 0.245 141 I C 2.385 178.490 176.117 -0.020 0.000 1.102 141 I CA 0.599 61.876 61.300 -0.040 0.000 1.385 141 I CB -0.090 37.891 38.000 -0.031 0.000 1.064 141 I HN 0.048 nan 8.210 nan 0.000 0.414 142 V N 0.529 120.432 119.914 -0.019 0.000 2.295 142 V HA -0.247 3.876 4.120 0.004 0.000 0.246 142 V C 2.501 178.586 176.094 -0.016 0.000 1.049 142 V CA 1.728 64.025 62.300 -0.005 0.000 1.024 142 V CB -0.623 31.194 31.823 -0.011 0.000 0.648 142 V HN 0.397 nan 8.190 nan 0.000 0.447 143 E N 0.634 120.815 120.200 -0.032 0.000 2.058 143 E HA -0.216 4.136 4.350 0.004 0.000 0.194 143 E C 2.418 179.005 176.600 -0.022 0.000 0.997 143 E CA 2.356 58.739 56.400 -0.029 0.000 0.801 143 E CB -0.459 29.219 29.700 -0.038 0.000 0.746 143 E HN 0.829 nan 8.360 nan 0.000 0.450 144 T N -1.556 112.984 114.554 -0.023 0.000 2.894 144 T HA 0.018 4.370 4.350 0.004 0.000 0.258 144 T C 1.690 176.382 174.700 -0.013 0.000 1.043 144 T CA 0.687 62.776 62.100 -0.019 0.000 1.141 144 T CB -0.116 68.739 68.868 -0.023 0.000 0.873 144 T HN 0.097 nan 8.240 nan 0.000 0.449 145 E N 1.037 121.230 120.200 -0.011 0.000 2.400 145 E HA 0.335 4.687 4.350 0.004 0.000 0.195 145 E C 1.314 177.913 176.600 -0.001 0.000 1.012 145 E CA 0.119 56.515 56.400 -0.005 0.000 0.875 145 E CB 0.056 29.754 29.700 -0.004 0.000 0.859 145 E HN 0.641 nan 8.360 nan 0.000 0.498 146 G N 2.481 111.282 108.800 0.000 0.000 2.225 146 G HA2 -0.317 3.645 3.960 0.004 0.000 0.264 146 G HA3 -0.317 3.645 3.960 0.004 0.000 0.264 146 G C -0.121 174.786 174.900 0.012 0.000 1.060 146 G CA 0.130 45.233 45.100 0.004 0.000 0.833 146 G HN 0.090 nan 8.290 nan 0.000 0.498 147 R N -0.636 119.876 120.500 0.020 0.000 2.457 147 R HA 0.496 4.838 4.340 0.004 0.000 0.284 147 R C 0.811 177.142 176.300 0.052 0.000 1.024 147 R CA -0.950 55.168 56.100 0.030 0.000 1.025 147 R CB 0.806 31.125 30.300 0.032 0.000 1.063 147 R HN 0.156 nan 8.270 nan 0.000 0.493 148 I N 3.950 124.547 120.570 0.045 0.000 2.436 148 I HA -0.016 4.156 4.170 0.004 0.000 0.289 148 I C 0.289 176.464 176.117 0.096 0.000 1.083 148 I CA -0.135 61.202 61.300 0.061 0.000 1.372 148 I CB -0.398 37.614 38.000 0.021 0.000 1.408 148 I HN 0.467 nan 8.210 nan 0.000 0.516 149 F N 8.313 128.259 119.950 -0.008 0.000 2.529 149 F HA 0.219 4.749 4.527 0.004 0.000 0.365 149 F C 0.217 176.024 175.800 0.012 0.000 1.102 149 F CA -0.229 57.771 58.000 -0.001 0.000 1.271 149 F CB 0.437 39.428 39.000 -0.015 0.000 1.120 149 F HN 0.201 nan 8.300 nan 0.000 0.579 150 I N 8.275 128.367 120.570 -0.796 0.000 2.347 150 I HA 0.258 4.430 4.170 0.004 0.000 0.283 150 I C -2.377 173.203 176.117 -0.895 0.000 1.058 150 I CA -2.732 58.219 61.300 -0.580 0.000 1.202 150 I CB 0.420 38.281 38.000 -0.232 0.000 1.386 150 I HN 0.386 nan 8.210 nan 0.000 0.475 151 P HA 0.165 nan 4.420 nan 0.000 0.271 151 P C -1.796 175.239 177.300 -0.441 0.000 1.216 151 P CA -1.067 61.684 63.100 -0.582 0.000 0.776 151 P CB 0.155 31.730 31.700 -0.208 0.000 0.881 152 P HA -0.097 nan 4.420 nan 0.000 0.229 152 P C 0.157 177.424 177.300 -0.055 0.000 1.160 152 P CA 1.572 64.329 63.100 -0.572 0.000 0.777 152 P CB -0.130 31.225 31.700 -0.575 0.000 0.814 153 Y N -3.885 116.405 120.300 -0.016 0.000 2.473 153 Y HA 0.406 4.958 4.550 0.003 0.000 0.291 153 Y C 0.408 176.340 175.900 0.053 0.000 1.042 153 Y CA -0.587 57.542 58.100 0.049 0.000 0.996 153 Y CB -0.857 37.640 38.460 0.062 0.000 1.385 153 Y HN -0.300 nan 8.280 nan 0.000 0.578 154 D N 2.686 123.054 120.400 -0.054 0.000 2.631 154 D HA 0.204 4.846 4.640 0.004 0.000 0.227 154 D C -1.079 175.247 176.300 0.043 0.000 1.146 154 D CA 0.527 54.582 54.000 0.092 0.000 1.009 154 D CB -0.188 40.659 40.800 0.078 0.000 1.057 154 D HN 0.456 nan 8.370 nan 0.000 0.509 155 D N 1.106 121.540 120.400 0.056 0.000 2.836 155 D HA 0.102 4.744 4.640 0.004 0.000 0.215 155 D C -2.247 174.077 176.300 0.041 0.000 1.255 155 D CA -1.499 52.522 54.000 0.034 0.000 0.822 155 D CB 2.409 43.211 40.800 0.002 0.000 1.656 155 D HN -0.081 nan 8.370 nan 0.000 0.511 156 P HA -0.052 nan 4.420 nan 0.000 0.218 156 P C 1.167 178.479 177.300 0.020 0.000 1.149 156 P CA 0.916 64.031 63.100 0.026 0.000 0.817 156 P CB 0.488 32.198 31.700 0.017 0.000 0.785 157 K N -0.534 119.873 120.400 0.010 0.000 2.076 157 K HA 0.015 4.337 4.320 0.004 0.000 0.204 157 K C 2.067 178.677 176.600 0.018 0.000 1.051 157 K CA 0.807 57.095 56.287 0.002 0.000 0.949 157 K CB -1.086 31.402 32.500 -0.020 0.000 0.726 157 K HN 0.058 nan 8.250 nan 0.000 0.443 158 V N 2.262 122.194 119.914 0.030 0.000 2.287 158 V HA -0.256 3.866 4.120 0.004 0.000 0.248 158 V C 2.373 178.520 176.094 0.088 0.000 1.053 158 V CA 1.701 64.039 62.300 0.063 0.000 1.027 158 V CB -0.434 31.430 31.823 0.068 0.000 0.646 158 V HN 0.205 nan 8.190 nan 0.000 0.447 159 I N 0.205 120.821 120.570 0.076 0.000 2.286 159 I HA -0.225 3.947 4.170 0.004 0.000 0.248 159 I C 2.627 178.770 176.117 0.043 0.000 1.115 159 I CA 1.378 62.718 61.300 0.067 0.000 1.392 159 I CB -0.594 37.440 38.000 0.057 0.000 1.065 159 I HN 0.287 nan 8.210 nan 0.000 0.418 160 A N 1.046 123.886 122.820 0.033 0.000 1.858 160 A HA -0.125 4.197 4.320 0.004 0.000 0.216 160 A C 2.472 180.073 177.584 0.027 0.000 1.190 160 A CA 1.910 53.959 52.037 0.020 0.000 0.617 160 A CB -1.539 17.467 19.000 0.010 0.000 0.827 160 A HN 0.436 nan 8.150 nan 0.000 0.443 161 G N -0.993 107.833 108.800 0.043 0.000 2.529 161 G HA2 -0.328 3.634 3.960 0.004 0.000 0.219 161 G HA3 -0.328 3.634 3.960 0.004 0.000 0.219 161 G C 1.534 176.480 174.900 0.076 0.000 1.177 161 G CA 1.459 46.599 45.100 0.066 0.000 0.773 161 G HN 0.481 nan 8.290 nan 0.000 0.573 162 Q N 0.355 120.212 119.800 0.096 0.000 2.112 162 Q HA -0.038 4.304 4.340 0.004 0.000 0.206 162 Q C 2.712 178.711 176.000 -0.001 0.000 0.987 162 Q CA 1.566 57.415 55.803 0.076 0.000 0.858 162 Q CB -1.059 27.718 28.738 0.065 0.000 0.905 162 Q HN 0.432 nan 8.270 nan 0.000 0.420 163 G N -0.512 108.285 108.800 -0.004 0.000 2.479 163 G HA2 -0.281 3.681 3.960 0.004 0.000 0.220 163 G HA3 -0.281 3.681 3.960 0.004 0.000 0.220 163 G C 1.372 176.253 174.900 -0.031 0.000 1.115 163 G CA 1.487 46.571 45.100 -0.027 0.000 0.757 163 G HN 0.555 nan 8.290 nan 0.000 0.560 164 T N -0.365 114.182 114.554 -0.011 0.000 2.897 164 T HA -0.033 4.319 4.350 0.004 0.000 0.271 164 T C 2.273 176.954 174.700 -0.032 0.000 1.084 164 T CA 0.944 63.034 62.100 -0.015 0.000 1.123 164 T CB -0.241 68.629 68.868 0.005 0.000 0.865 164 T HN 0.315 nan 8.240 nan 0.000 0.496 165 I N 1.730 122.277 120.570 -0.038 0.000 2.226 165 I HA -0.021 4.151 4.170 0.004 0.000 0.245 165 I C 3.054 179.116 176.117 -0.092 0.000 1.100 165 I CA 1.310 62.574 61.300 -0.060 0.000 1.374 165 I CB -0.919 37.033 38.000 -0.080 0.000 1.057 165 I HN 0.423 nan 8.210 nan 0.000 0.413 166 G N 1.278 110.020 108.800 -0.097 0.000 2.446 166 G HA2 -0.214 3.749 3.960 0.004 0.000 0.217 166 G HA3 -0.214 3.749 3.960 0.004 0.000 0.217 166 G C 1.690 176.504 174.900 -0.143 0.000 1.168 166 G CA 0.674 45.702 45.100 -0.119 0.000 0.771 166 G HN 0.271 nan 8.290 nan 0.000 0.551 167 L N 0.063 121.222 121.223 -0.108 0.000 1.989 167 L HA -0.096 4.246 4.340 0.004 0.000 0.211 167 L C 2.873 179.666 176.870 -0.128 0.000 1.071 167 L CA 1.581 56.355 54.840 -0.111 0.000 0.749 167 L CB -0.651 41.370 42.059 -0.062 0.000 0.890 167 L HN 0.270 nan 8.230 nan 0.000 0.431 168 E N 0.391 120.532 120.200 -0.098 0.000 2.097 168 E HA -0.259 4.093 4.350 0.004 0.000 0.196 168 E C 2.254 178.773 176.600 -0.134 0.000 1.000 168 E CA 1.540 57.886 56.400 -0.090 0.000 0.804 168 E CB -0.219 29.447 29.700 -0.058 0.000 0.740 168 E HN 0.483 nan 8.360 nan 0.000 0.454 169 I N 0.470 120.939 120.570 -0.169 0.000 2.142 169 I HA -0.310 3.862 4.170 0.004 0.000 0.240 169 I C 2.484 178.420 176.117 -0.302 0.000 1.078 169 I CA 1.271 62.442 61.300 -0.215 0.000 1.343 169 I CB -0.211 37.664 38.000 -0.208 0.000 1.046 169 I HN 0.161 nan 8.210 nan 0.000 0.405 170 M N -0.366 118.978 119.600 -0.427 0.000 2.394 170 M HA -0.158 4.325 4.480 0.004 0.000 0.264 170 M C 2.152 178.177 176.300 -0.459 0.000 1.073 170 M CA 1.238 56.057 55.300 -0.802 0.000 1.111 170 M CB -0.320 31.470 32.600 -1.350 0.000 1.401 170 M HN 0.223 nan 8.290 nan 0.000 0.448 171 E N 0.733 120.787 120.200 -0.242 0.000 2.107 171 E HA -0.193 4.160 4.350 0.004 0.000 0.191 171 E C 1.036 177.592 176.600 -0.074 0.000 0.982 171 E CA 1.127 57.468 56.400 -0.099 0.000 0.809 171 E CB 0.269 29.927 29.700 -0.071 0.000 0.756 171 E HN 0.412 nan 8.360 nan 0.000 0.459 172 D N -0.274 120.058 120.400 -0.113 0.000 2.240 172 D HA 0.028 4.670 4.640 0.004 0.000 0.206 172 D C 0.092 176.314 176.300 -0.131 0.000 0.963 172 D CA 0.456 54.397 54.000 -0.098 0.000 0.863 172 D CB 0.602 41.340 40.800 -0.104 0.000 0.973 172 D HN 0.082 nan 8.370 nan 0.000 0.501 173 L N 0.620 121.733 121.223 -0.184 0.000 2.534 173 L HA 0.162 4.504 4.340 0.004 0.000 0.259 173 L C -1.306 175.488 176.870 -0.127 0.000 1.108 173 L CA -0.474 54.234 54.840 -0.220 0.000 0.905 173 L CB 1.059 42.842 42.059 -0.460 0.000 1.138 173 L HN -0.211 nan 8.230 nan 0.000 0.475 174 Y N 1.825 122.052 120.300 -0.122 0.000 2.645 174 Y HA 0.334 4.886 4.550 0.003 0.000 0.307 174 Y C 0.680 176.534 175.900 -0.076 0.000 1.151 174 Y CA -0.669 57.377 58.100 -0.091 0.000 1.291 174 Y CB -0.016 38.406 38.460 -0.064 0.000 1.135 174 Y HN 0.697 nan 8.280 nan 0.000 0.523 175 D N -1.372 119.088 120.400 0.099 0.000 2.670 175 D HA 0.065 4.707 4.640 0.004 0.000 0.255 175 D C 0.172 176.481 176.300 0.016 0.000 1.286 175 D CA -0.120 53.910 54.000 0.050 0.000 0.830 175 D CB -0.468 40.342 40.800 0.016 0.000 1.065 175 D HN 0.019 nan 8.370 nan 0.000 0.486 176 V N 0.713 120.626 119.914 -0.001 0.000 2.655 176 V HA -0.003 4.119 4.120 0.004 0.000 0.300 176 V C 0.545 176.648 176.094 0.015 0.000 1.044 176 V CA 0.611 62.883 62.300 -0.047 0.000 1.095 176 V CB 1.136 32.888 31.823 -0.118 0.000 0.952 176 V HN 0.100 nan 8.190 nan 0.000 0.485 177 D N 3.557 123.969 120.400 0.021 0.000 2.369 177 D HA 0.119 4.761 4.640 0.004 0.000 0.231 177 D C -0.029 176.293 176.300 0.036 0.000 0.967 177 D CA 0.731 54.755 54.000 0.040 0.000 0.905 177 D CB 0.271 41.104 40.800 0.054 0.000 1.044 177 D HN 0.627 nan 8.370 nan 0.000 0.487 178 N N 0.392 119.107 118.700 0.025 0.000 2.238 178 N HA 0.358 5.100 4.740 0.004 0.000 0.302 178 N C -0.989 174.506 175.510 -0.025 0.000 1.072 178 N CA -0.383 52.672 53.050 0.008 0.000 0.792 178 N CB 3.299 41.802 38.487 0.027 0.000 1.425 178 N HN -0.232 nan 8.380 nan 0.000 0.478 179 V N 2.310 122.193 119.914 -0.052 0.000 2.487 179 V HA 0.467 4.589 4.120 0.004 0.000 0.298 179 V C -0.373 175.668 176.094 -0.089 0.000 1.028 179 V CA -0.773 61.482 62.300 -0.075 0.000 0.860 179 V CB 1.760 33.529 31.823 -0.092 0.000 0.991 179 V HN 0.485 nan 8.190 nan 0.000 0.427 180 I N 5.503 126.019 120.570 -0.090 0.000 2.354 180 I HA 0.601 4.773 4.170 0.004 0.000 0.292 180 I C -0.272 175.781 176.117 -0.106 0.000 0.989 180 I CA -0.645 60.596 61.300 -0.098 0.000 1.188 180 I CB 1.571 39.523 38.000 -0.081 0.000 1.342 180 I HN 0.275 nan 8.210 nan 0.000 0.457 181 V N 7.701 127.544 119.914 -0.117 0.000 2.638 181 V HA 0.435 4.557 4.120 0.004 0.000 0.306 181 V C -2.338 173.684 176.094 -0.118 0.000 1.052 181 V CA -1.611 60.611 62.300 -0.130 0.000 0.885 181 V CB 2.447 34.179 31.823 -0.152 0.000 0.999 181 V HN 0.571 nan 8.190 nan 0.000 0.424 182 P HA 0.426 nan 4.420 nan 0.000 0.275 182 P C -0.980 176.266 177.300 -0.090 0.000 1.228 182 P CA -0.033 63.023 63.100 -0.074 0.000 0.786 182 P CB 1.251 32.932 31.700 -0.031 0.000 0.927 183 I N 1.343 121.867 120.570 -0.077 0.000 2.466 183 I HA 0.412 4.584 4.170 0.004 0.000 0.289 183 I C 1.127 177.199 176.117 -0.075 0.000 1.026 183 I CA -0.406 60.840 61.300 -0.090 0.000 1.078 183 I CB 2.229 40.159 38.000 -0.118 0.000 1.249 183 I HN 0.415 nan 8.210 nan 0.000 0.429 184 G N 3.292 112.034 108.800 -0.095 0.000 2.529 184 G HA2 0.178 4.140 3.960 0.004 0.000 0.220 184 G HA3 0.178 4.140 3.960 0.004 0.000 0.220 184 G C 1.191 175.903 174.900 -0.314 0.000 1.976 184 G CA 0.601 45.619 45.100 -0.137 0.000 0.789 184 G HN 0.677 nan 8.290 nan 0.000 0.695 185 G N -0.696 107.708 108.800 -0.661 0.000 2.572 185 G HA2 0.365 4.327 3.960 0.004 0.000 0.216 185 G HA3 0.365 4.327 3.960 0.004 0.000 0.216 185 G C 1.154 175.603 174.900 -0.752 0.000 1.133 185 G CA 1.053 45.287 45.100 -1.443 0.000 0.791 185 G HN 1.851 nan 8.290 nan 0.000 0.538 186 G N -1.443 107.143 108.800 -0.356 0.000 2.175 186 G HA2 -0.068 3.895 3.960 0.004 0.000 0.182 186 G HA3 -0.068 3.895 3.960 0.004 0.000 0.182 186 G C 1.190 176.078 174.900 -0.021 0.000 1.003 186 G CA 0.501 45.524 45.100 -0.127 0.000 0.666 186 G HN 0.891 nan 8.290 nan 0.000 0.506 187 G N 0.388 109.227 108.800 0.064 0.000 2.421 187 G HA2 0.190 4.152 3.960 0.004 0.000 0.217 187 G HA3 0.190 4.152 3.960 0.004 0.000 0.217 187 G C 1.689 176.605 174.900 0.027 0.000 1.143 187 G CA 1.603 46.777 45.100 0.123 0.000 0.784 187 G HN 0.864 nan 8.290 nan 0.000 0.541 188 L N 0.549 121.732 121.223 -0.068 0.000 2.023 188 L HA 0.229 4.571 4.340 0.004 0.000 0.205 188 L C 2.519 179.267 176.870 -0.204 0.000 1.073 188 L CA 1.367 56.033 54.840 -0.290 0.000 0.745 188 L CB -0.447 41.218 42.059 -0.658 0.000 0.900 188 L HN 0.215 nan 8.230 nan 0.000 0.435 189 I N -0.786 119.687 120.570 -0.162 0.000 2.394 189 I HA -0.227 3.945 4.170 0.004 0.000 0.251 189 I C 2.353 178.414 176.117 -0.094 0.000 1.136 189 I CA 1.190 62.409 61.300 -0.135 0.000 1.425 189 I CB -0.159 37.758 38.000 -0.137 0.000 1.079 189 I HN 0.372 nan 8.210 nan 0.000 0.425 190 A N 0.567 123.349 122.820 -0.063 0.000 1.845 190 A HA -0.139 4.184 4.320 0.004 0.000 0.215 190 A C 2.371 179.935 177.584 -0.034 0.000 1.195 190 A CA 1.823 53.840 52.037 -0.034 0.000 0.616 190 A CB -1.689 17.312 19.000 0.002 0.000 0.832 190 A HN 0.482 nan 8.150 nan 0.000 0.443 191 G N 0.040 108.821 108.800 -0.031 0.000 2.480 191 G HA2 -0.243 3.719 3.960 0.004 0.000 0.216 191 G HA3 -0.243 3.719 3.960 0.004 0.000 0.216 191 G C 1.547 176.416 174.900 -0.052 0.000 1.200 191 G CA 1.238 46.320 45.100 -0.030 0.000 0.782 191 G HN 0.471 nan 8.290 nan 0.000 0.554 192 I N 1.564 122.085 120.570 -0.082 0.000 2.151 192 I HA -0.269 3.903 4.170 0.004 0.000 0.243 192 I C 3.309 179.380 176.117 -0.077 0.000 1.080 192 I CA 1.225 62.468 61.300 -0.094 0.000 1.339 192 I CB -0.263 37.660 38.000 -0.128 0.000 1.039 192 I HN 0.264 nan 8.210 nan 0.000 0.409 193 A N 0.733 123.511 122.820 -0.069 0.000 1.933 193 A HA -0.159 4.163 4.320 0.004 0.000 0.218 193 A C 2.254 179.816 177.584 -0.036 0.000 1.175 193 A CA 1.501 53.506 52.037 -0.054 0.000 0.628 193 A CB -0.760 18.208 19.000 -0.052 0.000 0.814 193 A HN 0.390 nan 8.150 nan 0.000 0.444 194 I N -0.214 120.337 120.570 -0.032 0.000 2.163 194 I HA -0.254 3.918 4.170 0.004 0.000 0.240 194 I C 2.995 179.100 176.117 -0.019 0.000 1.081 194 I CA 1.082 62.370 61.300 -0.021 0.000 1.353 194 I CB -0.427 37.564 38.000 -0.016 0.000 1.054 194 I HN 0.329 nan 8.210 nan 0.000 0.407 195 A N 1.243 124.045 122.820 -0.029 0.000 1.873 195 A HA -0.219 4.103 4.320 0.004 0.000 0.218 195 A C 2.290 179.855 177.584 -0.032 0.000 1.193 195 A CA 1.813 53.830 52.037 -0.034 0.000 0.629 195 A CB -0.800 18.169 19.000 -0.052 0.000 0.826 195 A HN 0.324 nan 8.150 nan 0.000 0.447 196 I N -0.353 120.190 120.570 -0.045 0.000 2.142 196 I HA -0.171 4.001 4.170 0.004 0.000 0.240 196 I C 2.211 178.333 176.117 0.008 0.000 1.078 196 I CA 1.498 62.777 61.300 -0.035 0.000 1.343 196 I CB -1.145 36.824 38.000 -0.052 0.000 1.046 196 I HN 0.235 nan 8.210 nan 0.000 0.405 197 K N 0.702 121.102 120.400 0.000 0.000 2.148 197 K HA -0.011 4.311 4.320 0.004 0.000 0.204 197 K C 2.166 178.777 176.600 0.018 0.000 1.050 197 K CA 0.868 57.161 56.287 0.011 0.000 0.942 197 K CB -0.512 31.989 32.500 0.001 0.000 0.724 197 K HN 0.234 nan 8.250 nan 0.000 0.446 198 S N 0.769 116.478 115.700 0.015 0.000 2.453 198 S HA 0.068 4.540 4.470 0.004 0.000 0.231 198 S C 1.949 176.570 174.600 0.034 0.000 1.005 198 S CA 0.692 58.903 58.200 0.018 0.000 0.949 198 S CB 0.016 63.222 63.200 0.010 0.000 0.774 198 S HN 0.218 nan 8.310 nan 0.000 0.510 199 I N 0.009 120.615 120.570 0.061 0.000 3.194 199 I HA 0.186 4.359 4.170 0.004 0.000 0.271 199 I C 0.415 176.611 176.117 0.132 0.000 1.150 199 I CA 0.237 61.603 61.300 0.110 0.000 1.440 199 I CB 0.246 38.344 38.000 0.162 0.000 1.276 199 I HN 0.112 nan 8.210 nan 0.000 0.457 200 N N 1.550 120.347 118.700 0.162 0.000 2.640 200 N HA 0.200 4.942 4.740 0.004 0.000 0.262 200 N C -2.250 173.310 175.510 0.084 0.000 1.174 200 N CA -1.680 51.447 53.050 0.128 0.000 0.791 200 N CB 1.513 40.148 38.487 0.248 0.000 1.279 200 N HN -0.114 nan 8.380 nan 0.000 0.535 201 P HA -0.036 nan 4.420 nan 0.000 0.230 201 P C 1.016 178.334 177.300 0.031 0.000 1.158 201 P CA 0.925 64.044 63.100 0.031 0.000 0.769 201 P CB -0.008 31.704 31.700 0.020 0.000 0.807 202 T N -3.070 111.503 114.554 0.032 0.000 3.118 202 T HA 0.057 4.409 4.350 0.004 0.000 0.260 202 T C 0.954 175.679 174.700 0.041 0.000 1.139 202 T CA 0.021 62.140 62.100 0.032 0.000 1.085 202 T CB -0.927 67.954 68.868 0.021 0.000 0.934 202 T HN 0.009 nan 8.240 nan 0.000 0.518 203 I N 2.249 122.849 120.570 0.050 0.000 2.436 203 I HA 0.175 4.347 4.170 0.004 0.000 0.289 203 I C 0.277 176.408 176.117 0.023 0.000 1.083 203 I CA -0.463 60.862 61.300 0.042 0.000 1.372 203 I CB 0.542 38.568 38.000 0.043 0.000 1.408 203 I HN 0.012 nan 8.210 nan 0.000 0.516 204 K N 5.454 125.870 120.400 0.026 0.000 2.322 204 K HA 0.365 4.687 4.320 0.004 0.000 0.283 204 K C -0.776 175.809 176.600 -0.025 0.000 1.042 204 K CA -0.352 55.945 56.287 0.017 0.000 0.958 204 K CB 1.225 33.758 32.500 0.055 0.000 0.984 204 K HN 0.339 nan 8.250 nan 0.000 0.473 205 V N 5.813 125.703 119.914 -0.041 0.000 2.357 205 V HA 0.372 4.494 4.120 0.004 0.000 0.284 205 V C -0.165 175.867 176.094 -0.105 0.000 1.018 205 V CA -0.679 61.577 62.300 -0.073 0.000 0.841 205 V CB 0.762 32.544 31.823 -0.068 0.000 0.991 205 V HN 0.619 nan 8.190 nan 0.000 0.437 206 I N 3.796 124.287 120.570 -0.132 0.000 2.465 206 I HA 0.638 4.810 4.170 0.004 0.000 0.291 206 I C 0.805 176.822 176.117 -0.166 0.000 1.014 206 I CA -0.391 60.809 61.300 -0.168 0.000 1.093 206 I CB 2.073 39.948 38.000 -0.208 0.000 1.267 206 I HN 0.683 nan 8.210 nan 0.000 0.431 207 G N 4.734 113.415 108.800 -0.200 0.000 2.477 207 G HA2 0.664 4.626 3.960 0.004 0.000 0.304 207 G HA3 0.664 4.626 3.960 0.004 0.000 0.304 207 G C -0.918 173.891 174.900 -0.153 0.000 1.175 207 G CA -0.346 44.638 45.100 -0.192 0.000 0.907 207 G HN 0.365 nan 8.290 nan 0.000 0.509 208 V N 0.592 120.433 119.914 -0.122 0.000 2.808 208 V HA 0.545 4.667 4.120 0.004 0.000 0.308 208 V C -0.451 175.604 176.094 -0.065 0.000 1.099 208 V CA -0.718 61.532 62.300 -0.083 0.000 0.920 208 V CB 1.599 33.388 31.823 -0.057 0.000 1.014 208 V HN 0.869 nan 8.190 nan 0.000 0.425 209 Q N 1.425 121.197 119.800 -0.047 0.000 2.553 209 Q HA 0.780 5.122 4.340 0.004 0.000 0.293 209 Q C -0.642 175.379 176.000 0.035 0.000 1.038 209 Q CA -0.882 54.919 55.803 -0.004 0.000 0.777 209 Q CB 2.932 31.674 28.738 0.007 0.000 1.487 209 Q HN 0.945 nan 8.270 nan 0.000 0.426 210 A N 0.545 123.417 122.820 0.087 0.000 2.371 210 A HA 0.132 4.455 4.320 0.004 0.000 0.257 210 A C 0.609 178.343 177.584 0.249 0.000 1.089 210 A CA -0.003 52.106 52.037 0.119 0.000 0.794 210 A CB 0.218 19.277 19.000 0.100 0.000 1.029 210 A HN 0.849 nan 8.150 nan 0.000 0.488 211 E N 1.337 121.659 120.200 0.204 0.000 2.160 211 E HA -0.216 4.137 4.350 0.004 0.000 0.195 211 E C 1.078 177.883 176.600 0.341 0.000 0.991 211 E CA 1.520 58.097 56.400 0.294 0.000 0.810 211 E CB -0.064 29.734 29.700 0.163 0.000 0.742 211 E HN 0.715 nan 8.360 nan 0.000 0.466 212 N N 0.094 118.916 118.700 0.204 0.000 2.244 212 N HA -0.070 4.672 4.740 0.004 0.000 0.183 212 N C 0.067 175.635 175.510 0.097 0.000 1.016 212 N CA 0.602 53.730 53.050 0.129 0.000 0.866 212 N CB 0.553 39.082 38.487 0.070 0.000 0.980 212 N HN 0.011 nan 8.380 nan 0.000 0.430 213 V N 1.536 121.517 119.914 0.111 0.000 2.697 213 V HA 0.262 4.385 4.120 0.004 0.000 0.296 213 V C -1.806 174.344 176.094 0.094 0.000 1.140 213 V CA -0.712 61.624 62.300 0.059 0.000 0.921 213 V CB 1.274 33.100 31.823 0.005 0.000 1.036 213 V HN 0.526 nan 8.190 nan 0.000 0.438 214 H N 4.146 123.358 119.070 0.237 0.000 2.696 214 H HA 0.310 4.868 4.556 0.003 0.000 0.221 214 H C 0.709 176.021 175.328 -0.026 0.000 1.399 214 H CA -0.049 55.999 56.048 0.001 0.000 1.408 214 H CB 0.576 30.273 29.762 -0.108 0.000 1.853 214 H HN 0.703 nan 8.280 nan 0.000 0.546 215 G N 1.548 110.385 108.800 0.061 0.000 2.491 215 G HA2 -0.378 3.584 3.960 0.004 0.000 0.218 215 G HA3 -0.378 3.584 3.960 0.004 0.000 0.218 215 G C 1.384 176.264 174.900 -0.034 0.000 1.180 215 G CA 1.411 46.523 45.100 0.020 0.000 0.774 215 G HN 0.444 nan 8.290 nan 0.000 0.562 216 M N 1.577 121.145 119.600 -0.053 0.000 2.086 216 M HA 0.154 4.636 4.480 0.004 0.000 0.261 216 M C 2.705 178.936 176.300 -0.115 0.000 1.067 216 M CA 1.732 56.990 55.300 -0.070 0.000 1.116 216 M CB -0.625 31.932 32.600 -0.072 0.000 1.348 216 M HN 0.248 nan 8.290 nan 0.000 0.407 217 A N -0.165 122.547 122.820 -0.180 0.000 1.883 217 A HA -0.051 4.271 4.320 0.004 0.000 0.217 217 A C 2.399 179.620 177.584 -0.605 0.000 1.186 217 A CA 2.429 54.188 52.037 -0.464 0.000 0.624 217 A CB -1.555 17.188 19.000 -0.429 0.000 0.822 217 A HN 0.679 nan 8.150 nan 0.000 0.444 218 A N -0.749 121.963 122.820 -0.180 0.000 1.902 218 A HA -0.057 4.265 4.320 0.004 0.000 0.217 218 A C 2.450 179.986 177.584 -0.080 0.000 1.181 218 A CA 2.071 54.089 52.037 -0.031 0.000 0.623 218 A CB -0.865 18.188 19.000 0.088 0.000 0.818 218 A HN 0.467 nan 8.150 nan 0.000 0.443 219 S N -1.677 113.924 115.700 -0.165 0.000 2.368 219 S HA -0.169 4.303 4.470 0.004 0.000 0.225 219 S C 1.839 176.357 174.600 -0.137 0.000 1.030 219 S CA 1.477 59.470 58.200 -0.344 0.000 0.999 219 S CB -0.575 62.199 63.200 -0.709 0.000 0.844 219 S HN 0.684 nan 8.310 nan 0.000 0.459 220 Y N 1.338 121.572 120.300 -0.109 0.000 2.165 220 Y HA -0.235 4.318 4.550 0.004 0.000 0.286 220 Y C 1.928 177.865 175.900 0.063 0.000 1.155 220 Y CA 1.486 59.617 58.100 0.052 0.000 1.164 220 Y CB -0.438 37.934 38.460 -0.146 0.000 0.978 220 Y HN 0.252 nan 8.280 nan 0.000 0.513 221 Y N -1.071 119.288 120.300 0.099 0.000 2.263 221 Y HA -0.099 4.453 4.550 0.003 0.000 0.292 221 Y C 2.674 178.561 175.900 -0.021 0.000 1.130 221 Y CA 1.276 59.372 58.100 -0.006 0.000 1.179 221 Y CB -1.394 37.088 38.460 0.037 0.000 0.998 221 Y HN 0.020 nan 8.280 nan 0.000 0.532 222 T N -1.360 113.268 114.554 0.123 0.000 2.812 222 T HA 0.111 4.463 4.350 0.004 0.000 0.264 222 T C 1.936 176.668 174.700 0.053 0.000 1.042 222 T CA 1.891 64.031 62.100 0.067 0.000 1.140 222 T CB -0.786 68.093 68.868 0.019 0.000 0.870 222 T HN 0.595 nan 8.240 nan 0.000 0.445 223 G N 1.695 110.542 108.800 0.079 0.000 2.179 223 G HA2 -0.178 3.785 3.960 0.004 0.000 0.220 223 G HA3 -0.178 3.785 3.960 0.004 0.000 0.220 223 G C -0.031 174.982 174.900 0.188 0.000 0.990 223 G CA 0.355 45.541 45.100 0.142 0.000 0.646 223 G HN 0.735 nan 8.290 nan 0.000 0.517 224 E N -0.689 119.541 120.200 0.051 0.000 2.456 224 E HA 0.706 5.059 4.350 0.004 0.000 0.276 224 E C -0.473 175.940 176.600 -0.312 0.000 0.981 224 E CA -1.433 54.967 56.400 -0.000 0.000 0.814 224 E CB 1.051 30.770 29.700 0.032 0.000 1.382 224 E HN 0.187 nan 8.360 nan 0.000 0.459 225 I N 1.879 122.289 120.570 -0.267 0.000 2.533 225 I HA 0.200 4.372 4.170 0.004 0.000 0.284 225 I C -0.250 175.770 176.117 -0.163 0.000 1.109 225 I CA 0.627 61.740 61.300 -0.311 0.000 1.412 225 I CB 0.587 38.511 38.000 -0.126 0.000 1.396 225 I HN 0.638 nan 8.210 nan 0.000 0.543 226 T N 0.548 115.007 114.554 -0.158 0.000 2.853 226 T HA 0.364 4.716 4.350 0.004 0.000 0.311 226 T C -0.414 174.265 174.700 -0.036 0.000 1.307 226 T CA -0.964 61.096 62.100 -0.067 0.000 1.019 226 T CB 1.521 70.365 68.868 -0.040 0.000 1.264 226 T HN 0.345 nan 8.240 nan 0.000 0.497 227 T N 2.300 116.852 114.554 -0.004 0.000 2.909 227 T HA 0.470 4.822 4.350 0.004 0.000 0.289 227 T C -0.642 174.089 174.700 0.052 0.000 1.005 227 T CA -0.377 61.729 62.100 0.010 0.000 1.084 227 T CB 0.258 69.124 68.868 -0.004 0.000 0.975 227 T HN 0.783 nan 8.240 nan 0.000 0.509 228 H N 2.278 121.302 119.070 -0.076 0.000 3.017 228 H HA 0.535 5.093 4.556 0.003 0.000 0.340 228 H C -1.021 174.209 175.328 -0.164 0.000 1.014 228 H CA -0.680 55.290 56.048 -0.131 0.000 1.341 228 H CB 1.228 30.868 29.762 -0.203 0.000 1.739 228 H HN 0.662 nan 8.280 nan 0.000 0.506 229 R N 3.184 123.325 120.500 -0.598 0.000 2.647 229 R HA 0.123 4.465 4.340 0.004 0.000 0.260 229 R C -0.255 175.805 176.300 -0.399 0.000 1.154 229 R CA 0.233 56.088 56.100 -0.408 0.000 1.029 229 R CB 1.137 31.336 30.300 -0.169 0.000 1.262 229 R HN 0.797 nan 8.270 nan 0.000 0.437 230 T N -1.051 113.318 114.554 -0.308 0.000 3.071 230 T HA 0.211 4.563 4.350 0.004 0.000 0.239 230 T C 0.674 175.321 174.700 -0.090 0.000 0.997 230 T CA 0.736 62.731 62.100 -0.176 0.000 1.134 230 T CB 0.477 69.272 68.868 -0.121 0.000 0.928 230 T HN 0.448 nan 8.240 nan 0.000 0.453 231 T N -0.638 113.878 114.554 -0.062 0.000 2.711 231 T HA 0.582 4.934 4.350 0.004 0.000 0.302 231 T C -0.040 174.649 174.700 -0.018 0.000 1.373 231 T CA -0.085 61.996 62.100 -0.030 0.000 1.000 231 T CB 0.999 69.860 68.868 -0.013 0.000 1.483 231 T HN 0.543 nan 8.240 nan 0.000 0.499 232 G N 0.195 108.990 108.800 -0.008 0.000 2.611 232 G HA2 0.515 4.477 3.960 0.004 0.000 0.273 232 G HA3 0.515 4.477 3.960 0.004 0.000 0.273 232 G C -0.245 174.662 174.900 0.011 0.000 1.305 232 G CA 0.401 45.500 45.100 -0.002 0.000 1.010 232 G HN 0.843 nan 8.290 nan 0.000 0.509 233 T N -1.773 112.789 114.554 0.014 0.000 2.853 233 T HA 0.321 4.673 4.350 0.004 0.000 0.311 233 T C 1.301 176.015 174.700 0.023 0.000 1.307 233 T CA -0.719 61.396 62.100 0.025 0.000 1.019 233 T CB 1.148 70.037 68.868 0.035 0.000 1.264 233 T HN 0.224 nan 8.240 nan 0.000 0.497 234 L N 1.759 122.999 121.223 0.029 0.000 2.131 234 L HA 0.159 4.501 4.340 0.004 0.000 0.210 234 L C 2.048 178.937 176.870 0.031 0.000 1.092 234 L CA 1.219 56.076 54.840 0.029 0.000 0.759 234 L CB -0.389 41.690 42.059 0.032 0.000 0.903 234 L HN 0.760 nan 8.230 nan 0.000 0.435 235 A N 0.874 123.714 122.820 0.033 0.000 3.077 235 A HA 0.005 4.327 4.320 0.004 0.000 0.255 235 A C 1.244 178.843 177.584 0.025 0.000 1.728 235 A CA -0.159 51.898 52.037 0.034 0.000 1.383 235 A CB -0.664 18.358 19.000 0.037 0.000 1.097 235 A HN 0.472 nan 8.150 nan 0.000 0.634 236 D N 0.908 121.320 120.400 0.020 0.000 2.218 236 D HA -0.159 4.483 4.640 0.004 0.000 0.204 236 D C 1.542 177.843 176.300 0.001 0.000 0.976 236 D CA 1.361 55.365 54.000 0.006 0.000 0.853 236 D CB -0.531 40.273 40.800 0.007 0.000 0.939 236 D HN 0.412 nan 8.370 nan 0.000 0.481 237 G N 0.100 108.911 108.800 0.019 0.000 2.479 237 G HA2 -0.210 3.752 3.960 0.004 0.000 0.220 237 G HA3 -0.210 3.752 3.960 0.004 0.000 0.220 237 G C 1.236 176.150 174.900 0.024 0.000 1.115 237 G CA 0.770 45.887 45.100 0.029 0.000 0.757 237 G HN 0.433 nan 8.290 nan 0.000 0.560 238 C N 0.717 120.025 119.300 0.014 0.000 2.760 238 C HA 0.263 4.725 4.460 0.004 0.000 0.293 238 C C 0.392 175.371 174.990 -0.018 0.000 1.383 238 C CA -1.329 57.688 59.018 -0.002 0.000 1.771 238 C CB -0.507 27.238 27.740 0.009 0.000 2.353 238 C HN 0.341 nan 8.230 nan 0.000 0.578 239 D N 2.035 122.416 120.400 -0.031 0.000 2.508 239 D HA 0.210 4.852 4.640 0.004 0.000 0.224 239 D C -0.548 175.705 176.300 -0.078 0.000 1.171 239 D CA 0.668 54.641 54.000 -0.045 0.000 1.006 239 D CB 0.248 41.017 40.800 -0.051 0.000 1.073 239 D HN 0.174 nan 8.370 nan 0.000 0.513 240 V N 3.050 122.926 119.914 -0.062 0.000 2.488 240 V HA 0.087 4.209 4.120 0.004 0.000 0.293 240 V C 1.373 177.443 176.094 -0.040 0.000 1.027 240 V CA -0.445 61.813 62.300 -0.070 0.000 0.862 240 V CB 1.437 33.192 31.823 -0.113 0.000 1.008 240 V HN 0.474 nan 8.190 nan 0.000 0.428 241 S N 4.202 119.889 115.700 -0.021 0.000 2.406 241 S HA 0.090 4.562 4.470 0.004 0.000 0.228 241 S C 0.887 175.489 174.600 0.002 0.000 1.020 241 S CA 0.486 58.679 58.200 -0.012 0.000 0.965 241 S CB 0.206 63.397 63.200 -0.015 0.000 0.798 241 S HN 0.646 nan 8.310 nan 0.000 0.488 242 R N 1.920 122.429 120.500 0.015 0.000 2.532 242 R HA 0.506 4.848 4.340 0.004 0.000 0.297 242 R C -3.099 173.212 176.300 0.017 0.000 0.984 242 R CA -2.158 53.953 56.100 0.018 0.000 0.884 242 R CB 1.911 32.238 30.300 0.045 0.000 1.182 242 R HN 0.211 nan 8.270 nan 0.000 0.442 243 P HA 0.212 nan 4.420 nan 0.000 0.279 243 P C -0.234 177.122 177.300 0.093 0.000 1.252 243 P CA -0.323 62.757 63.100 -0.033 0.000 0.811 243 P CB 1.107 32.786 31.700 -0.035 0.000 1.035 244 G N 1.476 110.375 108.800 0.165 0.000 2.614 244 G HA2 -0.041 3.921 3.960 0.004 0.000 0.239 244 G HA3 -0.041 3.921 3.960 0.004 0.000 0.239 244 G C 0.946 175.982 174.900 0.228 0.000 1.240 244 G CA -0.420 44.872 45.100 0.321 0.000 0.842 244 G HN 0.469 nan 8.290 nan 0.000 0.584 245 N N 0.474 119.293 118.700 0.198 0.000 2.080 245 N HA -0.111 4.631 4.740 0.004 0.000 0.189 245 N C 2.366 177.970 175.510 0.157 0.000 1.036 245 N CA 0.932 54.084 53.050 0.170 0.000 0.846 245 N CB -0.302 38.260 38.487 0.125 0.000 1.015 245 N HN 0.326 nan 8.380 nan 0.000 0.423 246 L N 1.097 122.399 121.223 0.131 0.000 2.046 246 L HA -0.114 4.228 4.340 0.004 0.000 0.208 246 L C 2.642 179.567 176.870 0.092 0.000 1.077 246 L CA 1.548 56.445 54.840 0.095 0.000 0.747 246 L CB -1.382 40.728 42.059 0.085 0.000 0.896 246 L HN 0.330 nan 8.230 nan 0.000 0.432 247 T N -3.620 111.014 114.554 0.133 0.000 2.777 247 T HA -0.287 4.065 4.350 0.004 0.000 0.266 247 T C 1.924 176.684 174.700 0.101 0.000 1.040 247 T CA 1.382 63.547 62.100 0.107 0.000 1.141 247 T CB -0.885 68.054 68.868 0.119 0.000 0.868 247 T HN 0.289 nan 8.240 nan 0.000 0.444 248 Y N 2.261 122.586 120.300 0.041 0.000 2.200 248 Y HA -0.010 4.542 4.550 0.003 0.000 0.290 248 Y C 2.519 178.447 175.900 0.046 0.000 1.137 248 Y CA 1.494 59.616 58.100 0.038 0.000 1.163 248 Y CB -0.641 37.843 38.460 0.039 0.000 0.988 248 Y HN 0.383 nan 8.280 nan 0.000 0.518 249 E N 0.102 120.192 120.200 -0.183 0.000 2.086 249 E HA -0.268 4.085 4.350 0.004 0.000 0.200 249 E C 2.047 178.531 176.600 -0.193 0.000 1.012 249 E CA 2.350 58.617 56.400 -0.221 0.000 0.812 249 E CB -0.397 29.270 29.700 -0.055 0.000 0.743 249 E HN 0.641 nan 8.360 nan 0.000 0.453 250 I N -0.156 120.352 120.570 -0.104 0.000 2.286 250 I HA -0.204 3.968 4.170 0.004 0.000 0.245 250 I C 2.336 178.410 176.117 -0.073 0.000 1.104 250 I CA 0.426 61.685 61.300 -0.068 0.000 1.397 250 I CB -0.054 37.929 38.000 -0.028 0.000 1.072 250 I HN 0.037 nan 8.210 nan 0.000 0.417 251 V N 1.932 121.801 119.914 -0.074 0.000 2.358 251 V HA -0.261 3.861 4.120 0.004 0.000 0.246 251 V C 2.662 178.785 176.094 0.047 0.000 1.047 251 V CA 2.260 64.544 62.300 -0.026 0.000 1.035 251 V CB -0.891 30.938 31.823 0.010 0.000 0.658 251 V HN 0.513 nan 8.190 nan 0.000 0.452 252 R N 0.758 121.197 120.500 -0.101 0.000 2.120 252 R HA -0.214 4.129 4.340 0.004 0.000 0.234 252 R C 1.999 178.278 176.300 -0.035 0.000 1.123 252 R CA 2.010 58.061 56.100 -0.082 0.000 0.975 252 R CB -0.403 29.613 30.300 -0.474 0.000 0.866 252 R HN 0.487 nan 8.270 nan 0.000 0.446 253 E N 1.009 121.169 120.200 -0.066 0.000 2.086 253 E HA 0.041 4.393 4.350 0.004 0.000 0.190 253 E C 1.764 178.367 176.600 0.006 0.000 0.975 253 E CA 1.011 57.390 56.400 -0.035 0.000 0.813 253 E CB 0.170 29.838 29.700 -0.052 0.000 0.768 253 E HN 0.447 nan 8.360 nan 0.000 0.457 254 L N -0.614 120.616 121.223 0.011 0.000 2.537 254 L HA 0.274 4.616 4.340 0.004 0.000 0.224 254 L C 0.111 176.994 176.870 0.022 0.000 1.065 254 L CA -0.179 54.667 54.840 0.010 0.000 0.860 254 L CB 0.787 42.839 42.059 -0.012 0.000 1.086 254 L HN -0.149 nan 8.230 nan 0.000 0.482 255 V N 1.545 121.481 119.914 0.036 0.000 2.488 255 V HA -0.008 4.114 4.120 0.004 0.000 0.277 255 V C 0.840 176.979 176.094 0.075 0.000 1.046 255 V CA 0.026 62.317 62.300 -0.014 0.000 0.986 255 V CB 1.229 32.954 31.823 -0.162 0.000 0.989 255 V HN 0.229 nan 8.190 nan 0.000 0.475 256 D N 2.379 122.798 120.400 0.032 0.000 2.224 256 D HA 0.010 4.652 4.640 0.004 0.000 0.205 256 D C 0.361 176.743 176.300 0.136 0.000 0.965 256 D CA 1.199 55.253 54.000 0.090 0.000 0.852 256 D CB 0.509 41.339 40.800 0.050 0.000 0.947 256 D HN 0.629 nan 8.370 nan 0.000 0.494 257 D N -1.131 119.271 120.400 0.004 0.000 2.683 257 D HA 0.340 4.982 4.640 0.004 0.000 0.246 257 D C -1.503 174.649 176.300 -0.247 0.000 1.238 257 D CA -0.519 53.485 54.000 0.005 0.000 0.759 257 D CB 1.810 42.629 40.800 0.031 0.000 1.349 257 D HN -0.213 nan 8.370 nan 0.000 0.426 258 I N 1.750 122.183 120.570 -0.229 0.000 2.466 258 I HA 0.427 4.599 4.170 0.004 0.000 0.289 258 I C 0.122 176.234 176.117 -0.008 0.000 1.026 258 I CA -1.090 60.066 61.300 -0.240 0.000 1.078 258 I CB 1.829 39.554 38.000 -0.458 0.000 1.249 258 I HN 0.195 nan 8.210 nan 0.000 0.429 259 V N 4.884 124.771 119.914 -0.045 0.000 2.975 259 V HA 0.675 4.797 4.120 0.004 0.000 0.318 259 V C -0.597 175.475 176.094 -0.036 0.000 1.077 259 V CA -0.780 61.516 62.300 -0.007 0.000 1.000 259 V CB 2.080 33.890 31.823 -0.022 0.000 1.066 259 V HN 0.542 nan 8.190 nan 0.000 0.452 260 L N 3.172 124.374 121.223 -0.035 0.000 2.346 260 L HA 0.828 5.170 4.340 0.004 0.000 0.276 260 L C -0.438 176.425 176.870 -0.012 0.000 1.006 260 L CA -0.930 53.876 54.840 -0.056 0.000 0.817 260 L CB 1.956 43.936 42.059 -0.132 0.000 1.272 260 L HN 0.799 nan 8.230 nan 0.000 0.421 261 V N -0.687 119.233 119.914 0.011 0.000 2.769 261 V HA 0.728 4.850 4.120 0.004 0.000 0.312 261 V C 0.193 176.314 176.094 0.045 0.000 1.061 261 V CA -0.645 61.672 62.300 0.028 0.000 0.931 261 V CB 1.609 33.450 31.823 0.031 0.000 1.010 261 V HN 0.862 nan 8.190 nan 0.000 0.433 262 S N 1.778 117.505 115.700 0.045 0.000 2.655 262 S HA 0.359 4.831 4.470 0.004 0.000 0.265 262 S C 0.771 175.401 174.600 0.050 0.000 1.240 262 S CA -0.152 58.079 58.200 0.051 0.000 0.986 262 S CB 1.071 64.298 63.200 0.045 0.000 0.985 262 S HN 0.811 nan 8.310 nan 0.000 0.562 263 E N 0.985 121.214 120.200 0.049 0.000 2.072 263 E HA -0.124 4.228 4.350 0.004 0.000 0.191 263 E C 1.539 178.164 176.600 0.041 0.000 0.985 263 E CA 1.256 57.682 56.400 0.044 0.000 0.801 263 E CB -0.557 29.167 29.700 0.040 0.000 0.750 263 E HN 0.692 nan 8.360 nan 0.000 0.452 264 D N 0.927 121.350 120.400 0.038 0.000 2.144 264 D HA -0.146 4.496 4.640 0.004 0.000 0.199 264 D C 1.728 178.053 176.300 0.041 0.000 0.984 264 D CA 0.881 54.902 54.000 0.035 0.000 0.834 264 D CB -0.005 40.814 40.800 0.031 0.000 0.955 264 D HN 0.371 nan 8.370 nan 0.000 0.465 265 E N 0.266 120.493 120.200 0.045 0.000 2.152 265 E HA -0.068 4.284 4.350 0.004 0.000 0.192 265 E C 2.349 178.988 176.600 0.065 0.000 0.983 265 E CA 0.237 56.669 56.400 0.054 0.000 0.818 265 E CB 0.108 29.839 29.700 0.051 0.000 0.758 265 E HN 0.312 nan 8.360 nan 0.000 0.467 266 I N 0.963 121.568 120.570 0.058 0.000 2.179 266 I HA -0.277 3.895 4.170 0.004 0.000 0.242 266 I C 2.743 178.898 176.117 0.062 0.000 1.088 266 I CA 1.054 62.390 61.300 0.061 0.000 1.357 266 I CB -0.235 37.796 38.000 0.052 0.000 1.051 266 I HN 0.029 nan 8.210 nan 0.000 0.409 267 R N 1.279 121.810 120.500 0.051 0.000 2.083 267 R HA -0.205 4.137 4.340 0.004 0.000 0.237 267 R C 2.118 178.447 176.300 0.049 0.000 1.137 267 R CA 2.085 58.212 56.100 0.044 0.000 0.951 267 R CB -0.235 30.085 30.300 0.034 0.000 0.851 267 R HN 0.326 nan 8.270 nan 0.000 0.434 268 N N 0.282 119.013 118.700 0.052 0.000 2.104 268 N HA -0.171 4.571 4.740 0.004 0.000 0.190 268 N C 1.749 177.308 175.510 0.082 0.000 1.024 268 N CA 1.701 54.783 53.050 0.053 0.000 0.853 268 N CB -0.535 37.984 38.487 0.054 0.000 1.008 268 N HN 0.226 nan 8.380 nan 0.000 0.424 269 S N 0.226 115.998 115.700 0.121 0.000 2.383 269 S HA 0.008 4.480 4.470 0.004 0.000 0.227 269 S C 1.896 176.607 174.600 0.185 0.000 1.026 269 S CA 0.708 59.029 58.200 0.203 0.000 0.981 269 S CB -0.045 63.270 63.200 0.192 0.000 0.818 269 S HN 0.205 nan 8.310 nan 0.000 0.472 270 M N 0.408 120.075 119.600 0.112 0.000 2.099 270 M HA -0.007 4.475 4.480 0.004 0.000 0.262 270 M C 2.081 178.420 176.300 0.065 0.000 1.067 270 M CA 1.446 56.798 55.300 0.086 0.000 1.124 270 M CB -0.535 32.100 32.600 0.058 0.000 1.353 270 M HN 0.339 nan 8.290 nan 0.000 0.410 271 I N 0.314 120.908 120.570 0.039 0.000 2.163 271 I HA -0.308 3.865 4.170 0.004 0.000 0.243 271 I C 2.714 178.804 176.117 -0.045 0.000 1.085 271 I CA 1.504 62.801 61.300 -0.006 0.000 1.347 271 I CB -0.563 37.426 38.000 -0.017 0.000 1.044 271 I HN 0.273 nan 8.210 nan 0.000 0.408 272 A N 0.537 123.334 122.820 -0.039 0.000 1.898 272 A HA -0.148 4.175 4.320 0.004 0.000 0.216 272 A C 2.308 179.897 177.584 0.007 0.000 1.181 272 A CA 1.346 53.274 52.037 -0.182 0.000 0.620 272 A CB -0.814 18.058 19.000 -0.212 0.000 0.819 272 A HN 0.361 nan 8.150 nan 0.000 0.442 273 L N -0.069 121.283 121.223 0.215 0.000 1.994 273 L HA -0.217 4.126 4.340 0.004 0.000 0.208 273 L C 2.910 179.843 176.870 0.106 0.000 1.071 273 L CA 1.868 56.855 54.840 0.245 0.000 0.745 273 L CB -0.539 41.646 42.059 0.210 0.000 0.892 273 L HN 0.583 nan 8.230 nan 0.000 0.431 274 I N -3.367 117.232 120.570 0.048 0.000 2.353 274 I HA -0.188 3.984 4.170 0.004 0.000 0.248 274 I C 2.235 178.339 176.117 -0.022 0.000 1.119 274 I CA 1.371 62.676 61.300 0.008 0.000 1.417 274 I CB -1.130 36.871 38.000 0.002 0.000 1.078 274 I HN 0.444 nan 8.210 nan 0.000 0.421 275 Q N -0.289 119.479 119.800 -0.054 0.000 2.061 275 Q HA 0.011 4.353 4.340 0.004 0.000 0.195 275 Q C 2.377 178.303 176.000 -0.124 0.000 0.967 275 Q CA 1.055 56.802 55.803 -0.093 0.000 0.829 275 Q CB 0.053 28.714 28.738 -0.129 0.000 0.900 275 Q HN 0.456 nan 8.270 nan 0.000 0.450 276 R N -0.451 119.931 120.500 -0.196 0.000 2.312 276 R HA 0.152 4.494 4.340 0.004 0.000 0.205 276 R C 0.347 176.628 176.300 -0.031 0.000 0.904 276 R CA 0.485 56.445 56.100 -0.234 0.000 1.052 276 R CB 0.094 29.957 30.300 -0.728 0.000 1.014 276 R HN 0.241 nan 8.270 nan 0.000 0.503 277 N N -0.210 118.518 118.700 0.046 0.000 2.143 277 N HA 0.018 4.760 4.740 0.004 0.000 0.222 277 N C -0.477 175.073 175.510 0.067 0.000 1.264 277 N CA -0.073 53.052 53.050 0.126 0.000 0.897 277 N CB 0.511 39.152 38.487 0.257 0.000 1.092 277 N HN -0.233 nan 8.380 nan 0.000 0.516 278 K N -0.414 119.997 120.400 0.018 0.000 3.160 278 K HA -0.127 4.195 4.320 0.004 0.000 0.280 278 K C -0.744 175.822 176.600 -0.057 0.000 1.154 278 K CA 0.794 57.069 56.287 -0.019 0.000 0.822 278 K CB -2.769 29.718 32.500 -0.021 0.000 1.239 278 K HN 0.247 nan 8.250 nan 0.000 0.489 279 V N -1.945 117.943 119.914 -0.043 0.000 2.495 279 V HA 0.582 4.705 4.120 0.004 0.000 0.298 279 V C 0.535 176.604 176.094 -0.042 0.000 1.031 279 V CA -1.221 61.013 62.300 -0.110 0.000 0.871 279 V CB 2.203 33.912 31.823 -0.190 0.000 0.988 279 V HN 0.070 nan 8.190 nan 0.000 0.432 280 I N 3.995 124.532 120.570 -0.056 0.000 2.436 280 I HA 0.312 4.484 4.170 0.004 0.000 0.289 280 I C 0.612 176.733 176.117 0.006 0.000 1.083 280 I CA 0.909 62.198 61.300 -0.019 0.000 1.372 280 I CB 0.611 38.597 38.000 -0.023 0.000 1.408 280 I HN 0.928 nan 8.210 nan 0.000 0.516 281 T N 6.522 121.094 114.554 0.030 0.000 2.856 281 T HA 0.386 4.738 4.350 0.004 0.000 0.283 281 T C -0.029 174.698 174.700 0.045 0.000 1.008 281 T CA -0.671 61.460 62.100 0.051 0.000 0.997 281 T CB 1.350 70.261 68.868 0.072 0.000 0.992 281 T HN 0.723 nan 8.240 nan 0.000 0.454 282 E N 2.556 122.785 120.200 0.050 0.000 2.322 282 E HA 0.497 4.849 4.350 0.004 0.000 0.257 282 E C 1.421 178.051 176.600 0.051 0.000 1.155 282 E CA -0.582 55.846 56.400 0.045 0.000 0.936 282 E CB 0.373 30.099 29.700 0.044 0.000 1.130 282 E HN 0.616 nan 8.360 nan 0.000 0.465 283 G N 0.787 109.614 108.800 0.045 0.000 2.476 283 G HA2 -0.346 3.616 3.960 0.004 0.000 0.218 283 G HA3 -0.346 3.616 3.960 0.004 0.000 0.218 283 G C 1.509 176.440 174.900 0.050 0.000 1.164 283 G CA 1.113 46.241 45.100 0.046 0.000 0.768 283 G HN 0.645 nan 8.290 nan 0.000 0.560 284 A N 0.667 123.519 122.820 0.054 0.000 1.972 284 A HA 0.195 4.517 4.320 0.004 0.000 0.219 284 A C 2.652 180.277 177.584 0.068 0.000 1.169 284 A CA 1.936 54.010 52.037 0.061 0.000 0.635 284 A CB -0.845 18.200 19.000 0.075 0.000 0.810 284 A HN 0.571 nan 8.150 nan 0.000 0.446 285 G N -1.113 107.733 108.800 0.077 0.000 2.509 285 G HA2 0.160 4.122 3.960 0.004 0.000 0.218 285 G HA3 0.160 4.122 3.960 0.004 0.000 0.218 285 G C 1.247 176.182 174.900 0.059 0.000 1.124 285 G CA 0.980 46.128 45.100 0.080 0.000 0.776 285 G HN 0.797 nan 8.290 nan 0.000 0.547 286 A N -0.239 122.616 122.820 0.058 0.000 2.308 286 A HA 0.505 4.827 4.320 0.004 0.000 0.217 286 A C 2.072 179.686 177.584 0.050 0.000 1.216 286 A CA -0.199 51.874 52.037 0.060 0.000 0.864 286 A CB -0.027 19.020 19.000 0.079 0.000 0.902 286 A HN 0.298 nan 8.150 nan 0.000 0.499 287 L N -0.631 120.613 121.223 0.034 0.000 1.994 287 L HA -0.224 4.118 4.340 0.004 0.000 0.208 287 L C 3.104 179.979 176.870 0.008 0.000 1.071 287 L CA 1.436 56.290 54.840 0.023 0.000 0.745 287 L CB -0.474 41.591 42.059 0.011 0.000 0.892 287 L HN 0.454 nan 8.230 nan 0.000 0.431 288 A N -1.024 121.787 122.820 -0.016 0.000 1.883 288 A HA -0.264 4.059 4.320 0.004 0.000 0.217 288 A C 2.356 179.925 177.584 -0.026 0.000 1.186 288 A CA 2.023 54.036 52.037 -0.039 0.000 0.624 288 A CB -1.295 17.664 19.000 -0.068 0.000 0.822 288 A HN 0.571 nan 8.150 nan 0.000 0.444 289 C N -1.059 118.220 119.300 -0.034 0.000 2.419 289 C HA 0.100 4.562 4.460 0.004 0.000 0.281 289 C C 3.271 178.359 174.990 0.164 0.000 1.336 289 C CA 0.536 59.554 59.018 -0.000 0.000 1.770 289 C CB -1.391 26.287 27.740 -0.103 0.000 1.929 289 C HN 0.697 nan 8.230 nan 0.000 0.509 290 A N 0.528 123.417 122.820 0.115 0.000 1.902 290 A HA 0.018 4.340 4.320 0.004 0.000 0.217 290 A C 2.354 179.991 177.584 0.089 0.000 1.181 290 A CA 2.028 54.132 52.037 0.112 0.000 0.623 290 A CB -0.772 18.274 19.000 0.077 0.000 0.818 290 A HN 0.574 nan 8.150 nan 0.000 0.443 291 A N -0.462 122.393 122.820 0.057 0.000 2.015 291 A HA 0.070 4.392 4.320 0.004 0.000 0.219 291 A C 2.111 179.728 177.584 0.054 0.000 1.163 291 A CA 1.286 53.345 52.037 0.036 0.000 0.646 291 A CB -0.489 18.511 19.000 0.000 0.000 0.806 291 A HN 0.480 nan 8.150 nan 0.000 0.448 292 L N -0.848 120.426 121.223 0.085 0.000 2.072 292 L HA -0.102 4.240 4.340 0.004 0.000 0.205 292 L C 2.337 179.279 176.870 0.119 0.000 1.079 292 L CA 0.936 55.843 54.840 0.111 0.000 0.752 292 L CB -0.490 41.668 42.059 0.165 0.000 0.906 292 L HN 0.333 nan 8.230 nan 0.000 0.436 293 L N -0.434 120.877 121.223 0.147 0.000 2.313 293 L HA -0.082 4.260 4.340 0.004 0.000 0.214 293 L C 2.794 179.701 176.870 0.061 0.000 1.119 293 L CA 0.899 55.798 54.840 0.098 0.000 0.809 293 L CB -0.505 41.625 42.059 0.119 0.000 0.933 293 L HN 0.361 nan 8.230 nan 0.000 0.449 294 S N -0.254 115.483 115.700 0.063 0.000 2.419 294 S HA -0.074 4.398 4.470 0.004 0.000 0.233 294 S C 1.753 176.375 174.600 0.035 0.000 1.016 294 S CA 0.942 59.169 58.200 0.045 0.000 0.974 294 S CB -0.188 63.037 63.200 0.041 0.000 0.786 294 S HN 0.549 nan 8.310 nan 0.000 0.492 295 G N 1.065 109.888 108.800 0.039 0.000 2.176 295 G HA2 -0.267 3.695 3.960 0.004 0.000 0.232 295 G HA3 -0.267 3.695 3.960 0.004 0.000 0.232 295 G C 0.718 175.643 174.900 0.041 0.000 0.986 295 G CA 0.350 45.470 45.100 0.034 0.000 0.643 295 G HN 0.552 nan 8.290 nan 0.000 0.522 296 K N -0.285 120.141 120.400 0.043 0.000 2.432 296 K HA 0.377 4.699 4.320 0.004 0.000 0.196 296 K C 1.755 178.404 176.600 0.082 0.000 1.038 296 K CA 0.739 57.055 56.287 0.049 0.000 0.986 296 K CB 0.006 32.524 32.500 0.031 0.000 0.782 296 K HN 0.484 nan 8.250 nan 0.000 0.485 297 L N -0.185 121.091 121.223 0.089 0.000 2.906 297 L HA 0.104 4.446 4.340 0.004 0.000 0.255 297 L C 0.608 177.579 176.870 0.168 0.000 1.166 297 L CA -0.225 54.706 54.840 0.152 0.000 0.977 297 L CB 0.342 42.437 42.059 0.060 0.000 1.313 297 L HN -0.038 nan 8.230 nan 0.000 0.549 298 D N 0.891 121.351 120.400 0.099 0.000 2.149 298 D HA -0.214 4.428 4.640 0.004 0.000 0.194 298 D C 2.298 178.628 176.300 0.049 0.000 1.001 298 D CA 2.079 56.117 54.000 0.062 0.000 0.849 298 D CB 0.059 40.880 40.800 0.035 0.000 0.939 298 D HN 0.367 nan 8.370 nan 0.000 0.449 299 S N -0.928 114.789 115.700 0.029 0.000 2.428 299 S HA -0.131 4.342 4.470 0.004 0.000 0.230 299 S C 1.717 176.255 174.600 -0.104 0.000 1.014 299 S CA 0.767 58.933 58.200 -0.058 0.000 0.957 299 S CB -0.491 62.638 63.200 -0.118 0.000 0.784 299 S HN 0.364 nan 8.310 nan 0.000 0.499 300 H N 1.951 121.030 119.070 0.013 0.000 2.395 300 H HA 0.230 4.788 4.556 0.003 0.000 0.299 300 H C 2.157 177.496 175.328 0.019 0.000 1.070 300 H CA 1.622 57.679 56.048 0.015 0.000 1.356 300 H CB -0.180 29.591 29.762 0.014 0.000 1.401 300 H HN 0.642 nan 8.280 nan 0.000 0.524 301 I N -1.841 118.813 120.570 0.140 0.000 3.265 301 I HA 0.077 4.249 4.170 0.004 0.000 0.282 301 I C 0.120 176.275 176.117 0.064 0.000 1.207 301 I CA 0.152 61.510 61.300 0.097 0.000 1.449 301 I CB -0.024 38.028 38.000 0.086 0.000 1.121 301 I HN -0.004 nan 8.210 nan 0.000 0.442 302 Q N 3.438 123.265 119.800 0.045 0.000 2.255 302 Q HA 0.068 4.410 4.340 0.004 0.000 0.280 302 Q C -0.316 175.700 176.000 0.026 0.000 1.068 302 Q CA 0.162 55.981 55.803 0.027 0.000 0.911 302 Q CB 0.198 28.944 28.738 0.013 0.000 1.157 302 Q HN 0.412 nan 8.270 nan 0.000 0.380 303 N N 2.198 120.913 118.700 0.026 0.000 2.735 303 N HA -0.185 4.557 4.740 0.004 0.000 0.248 303 N C -0.944 174.590 175.510 0.040 0.000 1.083 303 N CA 1.078 54.144 53.050 0.027 0.000 0.703 303 N CB -0.481 38.016 38.487 0.017 0.000 1.005 303 N HN 0.553 nan 8.380 nan 0.000 0.550 304 R N 0.196 120.730 120.500 0.056 0.000 2.869 304 R HA 0.428 4.770 4.340 0.004 0.000 0.263 304 R C 0.003 176.368 176.300 0.108 0.000 1.066 304 R CA -0.722 55.420 56.100 0.070 0.000 0.960 304 R CB 1.350 31.689 30.300 0.066 0.000 1.221 304 R HN -0.016 nan 8.270 nan 0.000 0.474 305 K N 1.366 121.838 120.400 0.120 0.000 2.263 305 K HA 0.392 4.715 4.320 0.004 0.000 0.272 305 K C -0.740 175.946 176.600 0.143 0.000 1.033 305 K CA -0.264 56.138 56.287 0.190 0.000 0.884 305 K CB 1.672 34.248 32.500 0.128 0.000 1.107 305 K HN 0.374 nan 8.250 nan 0.000 0.460 306 T N 1.750 116.427 114.554 0.205 0.000 2.841 306 T HA 0.251 4.603 4.350 0.004 0.000 0.285 306 T C -0.429 174.360 174.700 0.148 0.000 0.991 306 T CA -0.628 61.544 62.100 0.121 0.000 0.966 306 T CB 1.663 70.580 68.868 0.082 0.000 0.962 306 T HN 0.149 nan 8.240 nan 0.000 0.438 307 V N 2.966 122.904 119.914 0.041 0.000 2.394 307 V HA 0.587 4.709 4.120 0.004 0.000 0.282 307 V C 0.232 176.294 176.094 -0.054 0.000 1.031 307 V CA -0.511 61.789 62.300 -0.000 0.000 0.881 307 V CB 1.681 33.457 31.823 -0.078 0.000 0.982 307 V HN 0.902 nan 8.190 nan 0.000 0.451 308 S N 5.996 121.644 115.700 -0.086 0.000 2.456 308 S HA 0.570 5.042 4.470 0.004 0.000 0.316 308 S C -0.475 174.046 174.600 -0.132 0.000 1.089 308 S CA -0.748 57.378 58.200 -0.124 0.000 1.101 308 S CB 0.386 63.475 63.200 -0.185 0.000 0.995 308 S HN 0.473 nan 8.310 nan 0.000 0.468 309 I N 5.640 126.143 120.570 -0.111 0.000 2.416 309 I HA 0.214 4.386 4.170 0.004 0.000 0.288 309 I C 0.078 176.164 176.117 -0.050 0.000 1.051 309 I CA -0.414 60.828 61.300 -0.096 0.000 1.375 309 I CB 0.656 38.586 38.000 -0.116 0.000 1.407 309 I HN 0.559 nan 8.210 nan 0.000 0.516 310 I N 6.652 127.222 120.570 -0.001 0.000 2.268 310 I HA 0.066 4.238 4.170 0.004 0.000 0.290 310 I C 1.600 177.789 176.117 0.119 0.000 1.125 310 I CA 0.023 61.371 61.300 0.080 0.000 1.236 310 I CB -0.005 38.110 38.000 0.191 0.000 1.469 310 I HN 0.580 nan 8.210 nan 0.000 0.512 311 S N 3.045 118.817 115.700 0.119 0.000 2.447 311 S HA 0.131 4.603 4.470 0.004 0.000 0.233 311 S C 0.967 175.744 174.600 0.294 0.000 1.006 311 S CA 0.356 58.704 58.200 0.247 0.000 0.957 311 S CB 0.154 63.509 63.200 0.259 0.000 0.773 311 S HN 0.691 nan 8.310 nan 0.000 0.507 312 G N -1.415 107.490 108.800 0.175 0.000 2.632 312 G HA2 0.509 4.472 3.960 0.004 0.000 0.292 312 G HA3 0.509 4.472 3.960 0.004 0.000 0.292 312 G C -0.317 174.634 174.900 0.084 0.000 1.465 312 G CA -0.276 44.896 45.100 0.120 0.000 0.824 312 G HN 0.448 nan 8.290 nan 0.000 0.509 313 G N -0.221 108.616 108.800 0.060 0.000 4.238 313 G HA2 0.235 4.197 3.960 0.004 0.000 0.292 313 G HA3 0.235 4.197 3.960 0.004 0.000 0.292 313 G C -0.161 174.758 174.900 0.031 0.000 1.036 313 G CA -0.368 44.757 45.100 0.041 0.000 0.812 313 G HN 0.369 nan 8.290 nan 0.000 0.489 314 N N 1.649 120.369 118.700 0.034 0.000 2.807 314 N HA 0.347 5.089 4.740 0.004 0.000 0.259 314 N C -0.986 174.539 175.510 0.026 0.000 1.149 314 N CA 0.087 53.154 53.050 0.029 0.000 1.042 314 N CB 1.202 39.708 38.487 0.032 0.000 1.367 314 N HN 0.426 nan 8.380 nan 0.000 0.516 315 I N -0.023 120.560 120.570 0.021 0.000 2.692 315 I HA 0.221 4.393 4.170 0.004 0.000 0.293 315 I C -1.125 174.999 176.117 0.011 0.000 1.200 315 I CA -0.790 60.521 61.300 0.018 0.000 1.036 315 I CB 2.009 40.022 38.000 0.021 0.000 1.258 315 I HN 0.018 nan 8.210 nan 0.000 0.421 316 D N 6.206 126.611 120.400 0.009 0.000 2.414 316 D HA 0.063 4.706 4.640 0.004 0.000 0.242 316 D C 0.991 177.293 176.300 0.003 0.000 1.129 316 D CA -0.124 53.879 54.000 0.005 0.000 0.885 316 D CB 1.691 42.493 40.800 0.004 0.000 1.198 316 D HN 0.410 nan 8.370 nan 0.000 0.437 317 L N 2.800 124.022 121.223 -0.000 0.000 2.127 317 L HA -0.224 4.118 4.340 0.004 0.000 0.211 317 L C 2.463 179.333 176.870 -0.001 0.000 1.089 317 L CA 1.620 56.459 54.840 -0.002 0.000 0.757 317 L CB -0.933 41.123 42.059 -0.006 0.000 0.899 317 L HN 0.503 nan 8.230 nan 0.000 0.434 318 S N -1.232 114.468 115.700 -0.000 0.000 2.382 318 S HA -0.250 4.222 4.470 0.004 0.000 0.228 318 S C 2.226 176.827 174.600 0.003 0.000 1.027 318 S CA 1.089 59.289 58.200 0.000 0.000 0.991 318 S CB -0.506 62.694 63.200 0.000 0.000 0.823 318 S HN 0.483 nan 8.310 nan 0.000 0.469 319 R N 0.589 121.092 120.500 0.005 0.000 2.090 319 R HA 0.049 4.391 4.340 0.004 0.000 0.228 319 R C 2.121 178.426 176.300 0.009 0.000 1.110 319 R CA 1.208 57.313 56.100 0.008 0.000 0.973 319 R CB -0.471 29.836 30.300 0.011 0.000 0.869 319 R HN 0.388 nan 8.270 nan 0.000 0.440 320 V N 0.403 120.322 119.914 0.008 0.000 2.332 320 V HA -0.256 3.866 4.120 0.004 0.000 0.248 320 V C 2.143 178.240 176.094 0.005 0.000 1.055 320 V CA 2.177 64.482 62.300 0.008 0.000 1.038 320 V CB -0.342 31.484 31.823 0.005 0.000 0.651 320 V HN 0.365 nan 8.190 nan 0.000 0.450 321 S N -1.027 114.674 115.700 0.002 0.000 2.383 321 S HA -0.271 4.201 4.470 0.004 0.000 0.227 321 S C 1.955 176.555 174.600 0.001 0.000 1.026 321 S CA 1.623 59.823 58.200 -0.001 0.000 0.981 321 S CB -0.308 62.891 63.200 -0.002 0.000 0.818 321 S HN 0.664 nan 8.310 nan 0.000 0.472 322 Q N 0.584 120.386 119.800 0.004 0.000 2.050 322 Q HA -0.097 4.245 4.340 0.004 0.000 0.202 322 Q C 2.041 178.045 176.000 0.007 0.000 0.980 322 Q CA 1.486 57.292 55.803 0.005 0.000 0.840 322 Q CB -0.180 28.562 28.738 0.007 0.000 0.898 322 Q HN 0.530 nan 8.270 nan 0.000 0.424 323 I N -0.087 120.489 120.570 0.009 0.000 2.277 323 I HA -0.133 4.039 4.170 0.004 0.000 0.243 323 I C 2.130 178.253 176.117 0.010 0.000 1.094 323 I CA 1.465 62.773 61.300 0.013 0.000 1.393 323 I CB -0.327 37.683 38.000 0.018 0.000 1.078 323 I HN 0.309 nan 8.210 nan 0.000 0.417 324 T N 0.604 115.162 114.554 0.007 0.000 3.278 324 T HA 0.434 4.786 4.350 0.004 0.000 0.251 324 T C 0.806 175.503 174.700 -0.004 0.000 1.039 324 T CA 0.077 62.178 62.100 0.001 0.000 0.935 324 T CB -0.852 68.016 68.868 -0.001 0.000 1.034 324 T HN 0.307 nan 8.240 nan 0.000 0.575 325 G N 0.000 108.799 108.800 -0.001 0.000 5.446 325 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 325 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 325 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 325 G HN 0.000 nan 8.290 nan 0.000 0.925