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 2ztm_1_A DATA FIRST_RESID 6 DATA SEQUENCE VAVVTGSTSG IGLGIATALA AQGADIVLNG FGDAAEIEKV RAGLAAQHGV DATA SEQUENCE KVLYDGADLS KGEAVRGLVD NAVRQMGRID ILVNNAGIQH TALIEDFPTE DATA SEQUENCE KWDAILALNL SAVFHGTAAA LPHMKKQGFG RIINIASAHG LVASANKSAY DATA SEQUENCE VAAKHGVVGF TKVTALETAG QGITANAICP GWVRSPLVEK QISALAEKNG DATA SEQUENCE VDQETAAREL LSEKQPSLQF VTPEQLGGTA VFLASDAAAQ ITGTTVSVDG DATA SEQUENCE GWTAR 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.104 176.094 0.016 0.000 1.182 6 V CA 0.000 62.304 62.300 0.006 0.000 1.235 6 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 7 A N 4.500 127.326 122.820 0.010 0.000 2.330 7 A HA 0.912 5.234 4.320 0.003 0.000 0.313 7 A C -0.848 176.737 177.584 0.001 0.000 1.124 7 A CA -0.631 51.413 52.037 0.011 0.000 0.774 7 A CB 1.768 20.776 19.000 0.012 0.000 1.198 7 A HN 0.886 nan 8.150 nan 0.000 0.465 8 V N 3.374 123.285 119.914 -0.004 0.000 2.370 8 V HA 0.387 4.509 4.120 0.003 0.000 0.279 8 V C -0.327 175.761 176.094 -0.011 0.000 1.029 8 V CA -0.331 61.962 62.300 -0.013 0.000 0.870 8 V CB 1.264 33.073 31.823 -0.023 0.000 0.984 8 V HN 0.607 nan 8.190 nan 0.000 0.451 9 V N 4.562 124.471 119.914 -0.009 0.000 2.350 9 V HA 0.376 4.498 4.120 0.003 0.000 0.285 9 V C 0.504 176.588 176.094 -0.016 0.000 1.014 9 V CA -0.583 61.712 62.300 -0.007 0.000 0.831 9 V CB 1.876 33.701 31.823 0.003 0.000 1.000 9 V HN 0.987 nan 8.190 nan 0.000 0.433 10 T N 1.014 115.551 114.554 -0.027 0.000 2.913 10 T HA 0.491 4.843 4.350 0.003 0.000 0.297 10 T C 1.119 175.795 174.700 -0.040 0.000 1.029 10 T CA 0.419 62.491 62.100 -0.047 0.000 1.104 10 T CB 1.276 70.113 68.868 -0.052 0.000 0.964 10 T HN 1.927 nan 8.240 nan 0.000 0.532 11 G N 1.887 110.646 108.800 -0.067 0.000 2.356 11 G HA2 -0.263 3.699 3.960 0.003 0.000 0.296 11 G HA3 -0.263 3.699 3.960 0.003 0.000 0.296 11 G C 0.475 175.368 174.900 -0.011 0.000 1.022 11 G CA 0.332 45.401 45.100 -0.052 0.000 0.961 11 G HN 1.691 nan 8.290 nan 0.000 0.510 12 S N -1.322 114.378 115.700 0.000 0.000 2.622 12 S HA 0.323 4.795 4.470 0.003 0.000 0.236 12 S C 1.571 176.188 174.600 0.028 0.000 0.956 12 S CA 0.791 59.002 58.200 0.019 0.000 0.971 12 S CB 0.437 63.651 63.200 0.023 0.000 0.782 12 S HN 1.125 nan 8.310 nan 0.000 0.468 13 T N -2.188 112.381 114.554 0.026 0.000 3.069 13 T HA 0.374 4.726 4.350 0.003 0.000 0.252 13 T C 0.418 175.130 174.700 0.019 0.000 1.053 13 T CA 0.059 62.169 62.100 0.018 0.000 0.964 13 T CB 0.120 68.999 68.868 0.018 0.000 1.005 13 T HN 0.322 nan 8.240 nan 0.000 0.532 14 S N -1.318 114.398 115.700 0.027 0.000 2.596 14 S HA 0.603 5.075 4.470 0.003 0.000 0.270 14 S C 0.910 175.531 174.600 0.036 0.000 1.155 14 S CA 0.158 58.377 58.200 0.032 0.000 0.827 14 S CB 1.004 64.230 63.200 0.044 0.000 1.130 14 S HN 0.892 nan 8.310 nan 0.000 0.467 15 G N 2.917 111.739 108.800 0.037 0.000 2.672 15 G HA2 -0.328 3.634 3.960 0.003 0.000 0.356 15 G HA3 -0.328 3.634 3.960 0.003 0.000 0.356 15 G C 1.092 176.019 174.900 0.045 0.000 1.312 15 G CA 1.080 46.206 45.100 0.043 0.000 0.980 15 G HN 0.999 nan 8.290 nan 0.000 0.540 16 I N 1.528 122.132 120.570 0.055 0.000 2.194 16 I HA -0.161 4.011 4.170 0.003 0.000 0.246 16 I C 3.127 179.268 176.117 0.040 0.000 1.093 16 I CA 1.833 63.164 61.300 0.053 0.000 1.355 16 I CB -0.898 37.139 38.000 0.062 0.000 1.046 16 I HN 0.571 nan 8.210 nan 0.000 0.413 17 G N 1.089 109.910 108.800 0.035 0.000 2.418 17 G HA2 -0.264 3.698 3.960 0.003 0.000 0.217 17 G HA3 -0.264 3.698 3.960 0.003 0.000 0.217 17 G C 1.642 176.557 174.900 0.025 0.000 1.158 17 G CA 0.596 45.711 45.100 0.025 0.000 0.771 17 G HN 0.265 nan 8.290 nan 0.000 0.545 18 L N 1.707 122.947 121.223 0.028 0.000 2.083 18 L HA 0.140 4.482 4.340 0.003 0.000 0.209 18 L C 2.739 179.626 176.870 0.029 0.000 1.083 18 L CA 2.301 57.158 54.840 0.027 0.000 0.752 18 L CB -1.025 41.050 42.059 0.026 0.000 0.899 18 L HN 0.161 nan 8.230 nan 0.000 0.433 19 G N -0.288 108.531 108.800 0.031 0.000 2.418 19 G HA2 -0.224 3.738 3.960 0.003 0.000 0.217 19 G HA3 -0.224 3.738 3.960 0.003 0.000 0.217 19 G C 1.624 176.540 174.900 0.026 0.000 1.158 19 G CA 1.106 46.225 45.100 0.032 0.000 0.771 19 G HN 0.474 nan 8.290 nan 0.000 0.545 20 I N 1.136 121.721 120.570 0.025 0.000 2.439 20 I HA -0.065 4.107 4.170 0.003 0.000 0.251 20 I C 3.217 179.339 176.117 0.009 0.000 1.139 20 I CA 0.699 62.010 61.300 0.018 0.000 1.438 20 I CB -0.168 37.843 38.000 0.019 0.000 1.085 20 I HN 0.248 nan 8.210 nan 0.000 0.427 21 A N 0.822 123.649 122.820 0.012 0.000 1.855 21 A HA -0.177 4.145 4.320 0.003 0.000 0.215 21 A C 2.395 179.976 177.584 -0.005 0.000 1.191 21 A CA 2.355 54.397 52.037 0.008 0.000 0.613 21 A CB -1.068 17.945 19.000 0.020 0.000 0.829 21 A HN 0.323 nan 8.150 nan 0.000 0.442 22 T N 0.592 115.150 114.554 0.007 0.000 2.607 22 T HA -0.126 4.226 4.350 0.003 0.000 0.267 22 T C 2.211 176.872 174.700 -0.065 0.000 1.049 22 T CA 2.052 64.154 62.100 0.003 0.000 1.162 22 T CB -0.639 68.255 68.868 0.043 0.000 0.863 22 T HN 0.624 nan 8.240 nan 0.000 0.424 23 A N 0.697 123.498 122.820 -0.033 0.000 2.024 23 A HA -0.007 4.315 4.320 0.003 0.000 0.220 23 A C 2.278 179.820 177.584 -0.069 0.000 1.164 23 A CA 1.231 53.243 52.037 -0.042 0.000 0.643 23 A CB -0.766 18.233 19.000 -0.001 0.000 0.806 23 A HN 0.508 nan 8.150 nan 0.000 0.451 24 L N -1.517 119.669 121.223 -0.062 0.000 2.162 24 L HA -0.029 4.313 4.340 0.003 0.000 0.205 24 L C 3.065 179.870 176.870 -0.108 0.000 1.086 24 L CA 0.701 55.507 54.840 -0.057 0.000 0.778 24 L CB -0.534 41.510 42.059 -0.025 0.000 0.928 24 L HN 0.403 nan 8.230 nan 0.000 0.446 25 A N 0.621 123.348 122.820 -0.155 0.000 1.865 25 A HA -0.235 4.087 4.320 0.003 0.000 0.217 25 A C 2.393 179.728 177.584 -0.415 0.000 1.191 25 A CA 1.843 53.748 52.037 -0.220 0.000 0.623 25 A CB -0.842 18.041 19.000 -0.194 0.000 0.826 25 A HN 0.378 nan 8.150 nan 0.000 0.444 26 A N -1.676 120.740 122.820 -0.673 0.000 2.272 26 A HA -0.088 4.234 4.320 0.003 0.000 0.213 26 A C 1.694 179.169 177.584 -0.181 0.000 1.183 26 A CA 1.398 53.090 52.037 -0.574 0.000 0.719 26 A CB -0.255 18.535 19.000 -0.351 0.000 0.771 26 A HN 0.499 nan 8.150 nan 0.000 0.484 27 Q N -1.824 117.896 119.800 -0.133 0.000 2.219 27 Q HA 0.241 4.583 4.340 0.003 0.000 0.209 27 Q C 1.093 177.070 176.000 -0.038 0.000 0.854 27 Q CA 0.654 56.424 55.803 -0.055 0.000 0.960 27 Q CB 0.514 29.232 28.738 -0.033 0.000 1.116 27 Q HN 0.946 nan 8.270 nan 0.000 0.500 28 G N 0.689 109.461 108.800 -0.047 0.000 2.175 28 G HA2 -0.266 3.696 3.960 0.003 0.000 0.244 28 G HA3 -0.266 3.696 3.960 0.003 0.000 0.244 28 G C 0.336 175.226 174.900 -0.017 0.000 0.982 28 G CA 0.122 45.212 45.100 -0.018 0.000 0.641 28 G HN 0.533 nan 8.290 nan 0.000 0.527 29 A N 0.250 123.053 122.820 -0.028 0.000 2.354 29 A HA 0.579 4.901 4.320 0.003 0.000 0.269 29 A C 0.116 177.695 177.584 -0.009 0.000 1.109 29 A CA -0.161 51.867 52.037 -0.016 0.000 0.800 29 A CB 0.464 19.457 19.000 -0.012 0.000 1.045 29 A HN 0.218 nan 8.150 nan 0.000 0.489 30 D N 1.400 121.799 120.400 -0.001 0.000 2.350 30 D HA 0.349 4.991 4.640 0.003 0.000 0.249 30 D C -0.102 176.201 176.300 0.006 0.000 1.119 30 D CA 0.436 54.440 54.000 0.006 0.000 0.886 30 D CB 0.982 41.784 40.800 0.003 0.000 1.195 30 D HN 0.207 nan 8.370 nan 0.000 0.437 31 I N 1.775 122.353 120.570 0.014 0.000 2.474 31 I HA 0.221 4.393 4.170 0.003 0.000 0.294 31 I C 0.049 176.180 176.117 0.023 0.000 1.005 31 I CA -0.905 60.404 61.300 0.016 0.000 1.113 31 I CB 1.776 39.788 38.000 0.020 0.000 1.289 31 I HN -0.012 nan 8.210 nan 0.000 0.436 32 V N 6.734 126.657 119.914 0.015 0.000 2.293 32 V HA 0.353 4.475 4.120 0.003 0.000 0.275 32 V C 0.476 176.586 176.094 0.028 0.000 1.021 32 V CA -0.504 61.804 62.300 0.014 0.000 0.815 32 V CB 1.177 32.990 31.823 -0.016 0.000 1.025 32 V HN 0.469 nan 8.190 nan 0.000 0.448 33 L N 4.305 125.576 121.223 0.080 0.000 2.472 33 L HA 0.517 4.859 4.340 0.003 0.000 0.260 33 L C 0.459 177.401 176.870 0.121 0.000 1.209 33 L CA 0.086 55.001 54.840 0.126 0.000 0.817 33 L CB 0.589 42.766 42.059 0.197 0.000 1.106 33 L HN 0.709 nan 8.230 nan 0.000 0.479 34 N N -0.195 118.574 118.700 0.116 0.000 2.815 34 N HA 0.537 5.279 4.740 0.003 0.000 0.253 34 N C -0.997 174.513 175.510 0.001 0.000 1.202 34 N CA 0.391 53.441 53.050 0.000 0.000 0.925 34 N CB 2.408 40.831 38.487 -0.107 0.000 1.622 34 N HN 0.799 nan 8.380 nan 0.000 0.497 35 G N 0.709 109.433 108.800 -0.127 0.000 2.359 35 G HA2 0.203 4.165 3.960 0.003 0.000 0.303 35 G HA3 0.203 4.165 3.960 0.003 0.000 0.303 35 G C -1.922 172.818 174.900 -0.267 0.000 1.293 35 G CA -0.744 44.179 45.100 -0.294 0.000 0.964 35 G HN 0.351 nan 8.290 nan 0.000 0.531 36 F N 0.082 120.105 119.950 0.121 0.000 2.732 36 F HA 0.959 5.487 4.527 0.003 0.000 0.394 36 F C 1.278 177.109 175.800 0.052 0.000 1.194 36 F CA 0.333 58.392 58.000 0.099 0.000 1.127 36 F CB 1.050 40.094 39.000 0.074 0.000 1.470 36 F HN 1.902 nan 8.300 nan 0.000 0.505 37 G N 0.128 109.096 108.800 0.280 0.000 2.295 37 G HA2 0.001 3.963 3.960 0.003 0.000 0.195 37 G HA3 0.001 3.963 3.960 0.003 0.000 0.195 37 G C -1.771 173.175 174.900 0.078 0.000 1.269 37 G CA -0.753 44.424 45.100 0.128 0.000 1.170 37 G HN 0.742 nan 8.290 nan 0.000 0.511 38 D N 0.717 121.136 120.400 0.031 0.000 2.264 38 D HA 0.674 5.316 4.640 0.003 0.000 0.250 38 D C 1.351 177.639 176.300 -0.021 0.000 1.113 38 D CA 0.956 54.961 54.000 0.008 0.000 0.871 38 D CB 1.369 42.168 40.800 -0.001 0.000 1.167 38 D HN 0.906 nan 8.370 nan 0.000 0.447 39 A N 4.000 126.811 122.820 -0.015 0.000 1.877 39 A HA -0.068 4.254 4.320 0.003 0.000 0.216 39 A C 2.147 179.691 177.584 -0.066 0.000 1.186 39 A CA 1.883 53.894 52.037 -0.045 0.000 0.620 39 A CB -1.084 17.916 19.000 0.000 0.000 0.822 39 A HN 0.701 nan 8.150 nan 0.000 0.443 40 A N -0.324 122.474 122.820 -0.037 0.000 1.883 40 A HA -0.216 4.106 4.320 0.003 0.000 0.217 40 A C 1.943 179.498 177.584 -0.047 0.000 1.186 40 A CA 1.847 53.863 52.037 -0.035 0.000 0.624 40 A CB -0.634 18.354 19.000 -0.020 0.000 0.822 40 A HN 0.633 nan 8.150 nan 0.000 0.444 41 E N -0.538 119.636 120.200 -0.044 0.000 2.110 41 E HA -0.126 4.226 4.350 0.003 0.000 0.193 41 E C 1.857 178.413 176.600 -0.073 0.000 0.988 41 E CA 1.082 57.455 56.400 -0.045 0.000 0.804 41 E CB -0.243 29.439 29.700 -0.030 0.000 0.745 41 E HN 0.711 nan 8.360 nan 0.000 0.458 42 I N 0.786 121.284 120.570 -0.120 0.000 2.252 42 I HA -0.232 3.940 4.170 0.003 0.000 0.245 42 I C 2.495 178.487 176.117 -0.208 0.000 1.102 42 I CA 0.975 62.149 61.300 -0.211 0.000 1.385 42 I CB -0.062 37.698 38.000 -0.399 0.000 1.064 42 I HN 0.062 nan 8.210 nan 0.000 0.414 43 E N 1.693 121.794 120.200 -0.165 0.000 2.106 43 E HA -0.261 4.091 4.350 0.003 0.000 0.192 43 E C 2.058 178.622 176.600 -0.061 0.000 0.984 43 E CA 1.468 57.806 56.400 -0.104 0.000 0.806 43 E CB -0.168 29.494 29.700 -0.064 0.000 0.750 43 E HN 0.263 nan 8.360 nan 0.000 0.458 44 K N -0.458 119.910 120.400 -0.054 0.000 2.211 44 K HA -0.062 4.260 4.320 0.003 0.000 0.203 44 K C 1.706 178.289 176.600 -0.029 0.000 1.050 44 K CA 1.190 57.457 56.287 -0.034 0.000 0.945 44 K CB 0.130 32.612 32.500 -0.029 0.000 0.732 44 K HN 0.081 nan 8.250 nan 0.000 0.451 45 V N 0.811 120.702 119.914 -0.040 0.000 2.446 45 V HA -0.102 4.020 4.120 0.003 0.000 0.244 45 V C 2.453 178.541 176.094 -0.009 0.000 1.039 45 V CA 1.437 63.723 62.300 -0.023 0.000 1.045 45 V CB -0.453 31.352 31.823 -0.031 0.000 0.681 45 V HN 0.356 nan 8.190 nan 0.000 0.459 46 R N 0.514 121.000 120.500 -0.023 0.000 2.073 46 R HA -0.153 4.189 4.340 0.003 0.000 0.234 46 R C 2.290 178.600 176.300 0.016 0.000 1.134 46 R CA 1.776 57.880 56.100 0.006 0.000 0.952 46 R CB -0.406 29.896 30.300 0.003 0.000 0.850 46 R HN 0.469 nan 8.270 nan 0.000 0.433 47 A N 0.255 123.076 122.820 0.002 0.000 1.873 47 A HA -0.038 4.284 4.320 0.003 0.000 0.215 47 A C 2.347 179.932 177.584 0.002 0.000 1.186 47 A CA 1.622 53.661 52.037 0.004 0.000 0.616 47 A CB -1.216 17.782 19.000 -0.004 0.000 0.823 47 A HN 0.573 nan 8.150 nan 0.000 0.442 48 G N 0.110 108.908 108.800 -0.003 0.000 2.514 48 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 48 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 48 G C 1.562 176.459 174.900 -0.005 0.000 1.198 48 G CA 1.172 46.265 45.100 -0.011 0.000 0.780 48 G HN 0.424 nan 8.290 nan 0.000 0.565 49 L N 0.768 122.014 121.223 0.038 0.000 2.079 49 L HA -0.127 4.215 4.340 0.003 0.000 0.210 49 L C 3.395 180.338 176.870 0.121 0.000 1.081 49 L CA 1.116 56.028 54.840 0.119 0.000 0.752 49 L CB -0.376 41.762 42.059 0.133 0.000 0.896 49 L HN 0.335 nan 8.230 nan 0.000 0.433 50 A N -0.494 122.366 122.820 0.066 0.000 2.015 50 A HA -0.018 4.304 4.320 0.003 0.000 0.219 50 A C 2.332 179.934 177.584 0.030 0.000 1.163 50 A CA 1.586 53.656 52.037 0.056 0.000 0.646 50 A CB -0.414 18.609 19.000 0.038 0.000 0.806 50 A HN 0.411 nan 8.150 nan 0.000 0.448 51 A N -1.678 121.140 122.820 -0.003 0.000 2.169 51 A HA 0.149 4.471 4.320 0.003 0.000 0.210 51 A C 1.898 179.434 177.584 -0.081 0.000 1.168 51 A CA 0.921 52.941 52.037 -0.028 0.000 0.813 51 A CB -0.165 18.820 19.000 -0.026 0.000 0.861 51 A HN 0.536 nan 8.150 nan 0.000 0.481 52 Q N -0.542 119.164 119.800 -0.158 0.000 2.398 52 Q HA 0.017 4.359 4.340 0.003 0.000 0.204 52 Q C -0.476 175.185 176.000 -0.567 0.000 0.932 52 Q CA 0.449 56.038 55.803 -0.355 0.000 0.916 52 Q CB 0.185 28.657 28.738 -0.445 0.000 1.024 52 Q HN 0.720 nan 8.270 nan 0.000 0.504 53 H N -2.234 116.839 119.070 0.006 0.000 2.851 53 H HA 0.246 4.803 4.556 0.003 0.000 0.372 53 H C -0.535 174.796 175.328 0.005 0.000 1.158 53 H CA -0.480 55.571 56.048 0.006 0.000 1.159 53 H CB 1.634 31.401 29.762 0.008 0.000 1.757 53 H HN 0.120 nan 8.280 nan 0.000 0.546 54 G N 1.681 110.551 108.800 0.117 0.000 3.197 54 G HA2 0.389 4.351 3.960 0.003 0.000 0.257 54 G HA3 0.389 4.351 3.960 0.003 0.000 0.257 54 G C 0.066 175.001 174.900 0.058 0.000 0.835 54 G CA 0.002 45.140 45.100 0.063 0.000 2.001 54 G HN 0.394 nan 8.290 nan 0.000 0.625 55 V N -2.545 117.410 119.914 0.068 0.000 3.114 55 V HA 0.638 4.760 4.120 0.003 0.000 0.308 55 V C -0.425 175.694 176.094 0.041 0.000 1.168 55 V CA -1.911 60.417 62.300 0.048 0.000 1.015 55 V CB 2.019 33.870 31.823 0.047 0.000 1.050 55 V HN 0.171 nan 8.190 nan 0.000 0.433 56 K N 1.540 121.956 120.400 0.028 0.000 2.297 56 K HA 0.665 4.987 4.320 0.003 0.000 0.286 56 K C -1.305 175.313 176.600 0.030 0.000 1.053 56 K CA -0.362 55.940 56.287 0.025 0.000 0.940 56 K CB 1.341 33.850 32.500 0.015 0.000 1.019 56 K HN 0.719 nan 8.250 nan 0.000 0.475 57 V N 6.365 126.302 119.914 0.037 0.000 2.443 57 V HA 0.332 4.454 4.120 0.003 0.000 0.293 57 V C -0.672 175.455 176.094 0.055 0.000 1.021 57 V CA -0.972 61.356 62.300 0.046 0.000 0.848 57 V CB 1.225 33.081 31.823 0.054 0.000 0.998 57 V HN 0.707 nan 8.190 nan 0.000 0.424 58 L N 4.657 125.914 121.223 0.057 0.000 2.334 58 L HA 0.699 5.041 4.340 0.003 0.000 0.272 58 L C -1.183 175.762 176.870 0.126 0.000 1.020 58 L CA -0.494 54.388 54.840 0.069 0.000 0.812 58 L CB 1.891 43.966 42.059 0.027 0.000 1.264 58 L HN 0.656 nan 8.230 nan 0.000 0.439 59 Y N 3.102 123.400 120.300 -0.004 0.000 2.350 59 Y HA 0.509 5.061 4.550 0.003 0.000 0.338 59 Y C -1.379 174.517 175.900 -0.007 0.000 0.961 59 Y CA -0.997 57.100 58.100 -0.006 0.000 1.100 59 Y CB 1.267 39.729 38.460 0.003 0.000 1.179 59 Y HN 0.612 nan 8.280 nan 0.000 0.454 60 D N 3.945 123.942 120.400 -0.672 0.000 2.469 60 D HA 0.277 4.919 4.640 0.003 0.000 0.251 60 D C 0.211 176.027 176.300 -0.807 0.000 1.173 60 D CA -0.329 53.310 54.000 -0.602 0.000 0.882 60 D CB 1.303 41.936 40.800 -0.278 0.000 1.129 60 D HN 0.912 nan 8.370 nan 0.000 0.549 61 G N 2.446 110.730 108.800 -0.860 0.000 3.414 61 G HA2 0.376 4.338 3.960 0.003 0.000 0.258 61 G HA3 0.376 4.338 3.960 0.003 0.000 0.258 61 G C 0.666 175.485 174.900 -0.135 0.000 1.348 61 G CA -0.010 44.823 45.100 -0.446 0.000 1.319 61 G HN 0.605 nan 8.290 nan 0.000 0.555 62 A N 0.466 123.177 122.820 -0.182 0.000 2.540 62 A HA 0.297 4.619 4.320 0.003 0.000 0.239 62 A C 0.303 177.858 177.584 -0.048 0.000 1.061 62 A CA -0.170 51.818 52.037 -0.082 0.000 0.758 62 A CB 0.411 19.349 19.000 -0.105 0.000 0.991 62 A HN 0.267 nan 8.150 nan 0.000 0.502 63 D N 2.827 123.279 120.400 0.086 0.000 2.422 63 D HA 0.200 4.842 4.640 0.003 0.000 0.227 63 D C 0.832 177.160 176.300 0.047 0.000 1.190 63 D CA -0.157 53.953 54.000 0.184 0.000 0.905 63 D CB 0.200 41.148 40.800 0.246 0.000 1.034 63 D HN 0.468 nan 8.370 nan 0.000 0.507 64 L N 2.747 123.964 121.223 -0.010 0.000 2.633 64 L HA -0.104 4.238 4.340 0.003 0.000 0.235 64 L C 1.986 178.854 176.870 -0.004 0.000 1.163 64 L CA 0.417 55.240 54.840 -0.029 0.000 0.859 64 L CB -0.589 41.439 42.059 -0.051 0.000 0.973 64 L HN 0.332 nan 8.230 nan 0.000 0.451 65 S N -1.058 114.659 115.700 0.028 0.000 2.650 65 S HA 0.042 4.514 4.470 0.003 0.000 0.219 65 S C 0.542 175.143 174.600 0.002 0.000 0.960 65 S CA -0.123 58.094 58.200 0.028 0.000 0.925 65 S CB -0.150 63.082 63.200 0.053 0.000 0.775 65 S HN 0.374 nan 8.310 nan 0.000 0.525 66 K N 0.380 120.759 120.400 -0.035 0.000 2.578 66 K HA 0.481 4.803 4.320 0.003 0.000 0.250 66 K C 1.173 177.643 176.600 -0.216 0.000 0.955 66 K CA -0.420 55.814 56.287 -0.088 0.000 0.825 66 K CB 1.482 33.948 32.500 -0.056 0.000 1.151 66 K HN 0.051 nan 8.250 nan 0.000 0.432 67 G N 2.490 111.029 108.800 -0.435 0.000 2.649 67 G HA2 -0.327 3.635 3.960 0.003 0.000 0.220 67 G HA3 -0.327 3.635 3.960 0.003 0.000 0.220 67 G C 1.099 175.671 174.900 -0.547 0.000 1.189 67 G CA 0.970 45.426 45.100 -1.073 0.000 0.777 67 G HN 0.617 nan 8.290 nan 0.000 0.602 68 E N 0.796 120.810 120.200 -0.310 0.000 2.097 68 E HA -0.189 4.163 4.350 0.003 0.000 0.196 68 E C 2.953 179.474 176.600 -0.132 0.000 1.000 68 E CA 1.263 57.562 56.400 -0.168 0.000 0.804 68 E CB -0.674 28.965 29.700 -0.102 0.000 0.740 68 E HN 0.419 nan 8.360 nan 0.000 0.454 69 A N 0.817 123.562 122.820 -0.124 0.000 1.972 69 A HA -0.124 4.198 4.320 0.003 0.000 0.219 69 A C 2.607 180.134 177.584 -0.094 0.000 1.169 69 A CA 1.395 53.379 52.037 -0.088 0.000 0.635 69 A CB -0.471 18.492 19.000 -0.061 0.000 0.810 69 A HN 0.141 nan 8.150 nan 0.000 0.446 70 V N -0.201 119.641 119.914 -0.120 0.000 2.323 70 V HA -0.226 3.896 4.120 0.003 0.000 0.244 70 V C 2.575 178.625 176.094 -0.074 0.000 1.041 70 V CA 2.126 64.372 62.300 -0.090 0.000 1.025 70 V CB -0.808 30.972 31.823 -0.071 0.000 0.656 70 V HN 0.520 nan 8.190 nan 0.000 0.451 71 R N 0.419 120.866 120.500 -0.088 0.000 2.096 71 R HA -0.077 4.265 4.340 0.003 0.000 0.235 71 R C 2.462 178.736 176.300 -0.043 0.000 1.127 71 R CA 1.377 57.443 56.100 -0.058 0.000 0.968 71 R CB -0.810 29.452 30.300 -0.064 0.000 0.861 71 R HN 0.586 nan 8.270 nan 0.000 0.440 72 G N 1.380 110.146 108.800 -0.057 0.000 2.422 72 G HA2 -0.254 3.708 3.960 0.003 0.000 0.218 72 G HA3 -0.254 3.708 3.960 0.003 0.000 0.218 72 G C 1.345 176.215 174.900 -0.051 0.000 1.146 72 G CA 0.431 45.503 45.100 -0.047 0.000 0.769 72 G HN 0.214 nan 8.290 nan 0.000 0.547 73 L N 0.801 121.986 121.223 -0.063 0.000 2.083 73 L HA 0.020 4.362 4.340 0.003 0.000 0.209 73 L C 2.720 179.554 176.870 -0.060 0.000 1.083 73 L CA 1.491 56.288 54.840 -0.073 0.000 0.752 73 L CB -0.387 41.621 42.059 -0.084 0.000 0.899 73 L HN 0.069 nan 8.230 nan 0.000 0.433 74 V N -0.174 119.715 119.914 -0.043 0.000 2.407 74 V HA -0.179 3.943 4.120 0.003 0.000 0.245 74 V C 2.233 178.303 176.094 -0.040 0.000 1.041 74 V CA 1.717 63.998 62.300 -0.031 0.000 1.040 74 V CB -0.745 31.080 31.823 0.003 0.000 0.671 74 V HN 0.433 nan 8.190 nan 0.000 0.455 75 D N 0.638 121.032 120.400 -0.009 0.000 2.097 75 D HA -0.144 4.498 4.640 0.003 0.000 0.195 75 D C 1.889 178.160 176.300 -0.048 0.000 0.989 75 D CA 1.222 55.223 54.000 0.002 0.000 0.827 75 D CB -0.400 40.420 40.800 0.034 0.000 0.966 75 D HN 0.383 nan 8.370 nan 0.000 0.456 76 N N 0.797 119.470 118.700 -0.045 0.000 2.396 76 N HA -0.048 4.694 4.740 0.003 0.000 0.180 76 N C 1.648 177.120 175.510 -0.063 0.000 1.028 76 N CA 0.657 53.677 53.050 -0.050 0.000 0.893 76 N CB -0.034 38.424 38.487 -0.049 0.000 0.967 76 N HN 0.123 nan 8.380 nan 0.000 0.440 77 A N 0.349 123.125 122.820 -0.074 0.000 1.970 77 A HA 0.023 4.345 4.320 0.003 0.000 0.216 77 A C 2.366 179.892 177.584 -0.096 0.000 1.170 77 A CA 0.737 52.729 52.037 -0.075 0.000 0.645 77 A CB -0.280 18.678 19.000 -0.069 0.000 0.816 77 A HN 0.089 nan 8.150 nan 0.000 0.447 78 V N -0.343 119.481 119.914 -0.150 0.000 2.488 78 V HA -0.116 4.006 4.120 0.003 0.000 0.246 78 V C 2.529 178.544 176.094 -0.132 0.000 1.046 78 V CA 1.865 64.039 62.300 -0.209 0.000 1.053 78 V CB -0.670 30.867 31.823 -0.476 0.000 0.679 78 V HN 0.630 nan 8.190 nan 0.000 0.458 79 R N -0.337 120.105 120.500 -0.097 0.000 2.115 79 R HA -0.125 4.217 4.340 0.003 0.000 0.230 79 R C 2.181 178.455 176.300 -0.042 0.000 1.111 79 R CA 1.191 57.258 56.100 -0.055 0.000 0.976 79 R CB 0.062 30.340 30.300 -0.037 0.000 0.870 79 R HN 0.395 nan 8.270 nan 0.000 0.445 80 Q N -1.112 118.662 119.800 -0.044 0.000 2.396 80 Q HA 0.106 4.448 4.340 0.003 0.000 0.209 80 Q C 1.296 177.279 176.000 -0.028 0.000 0.906 80 Q CA 0.567 56.351 55.803 -0.031 0.000 0.927 80 Q CB 0.868 29.590 28.738 -0.027 0.000 1.069 80 Q HN 0.341 nan 8.270 nan 0.000 0.523 81 M N -2.100 117.477 119.600 -0.039 0.000 2.331 81 M HA 0.266 4.748 4.480 0.003 0.000 0.266 81 M C 1.000 177.279 176.300 -0.035 0.000 1.055 81 M CA 0.831 56.112 55.300 -0.032 0.000 1.048 81 M CB 0.742 33.321 32.600 -0.034 0.000 1.460 81 M HN 0.247 nan 8.290 nan 0.000 0.519 82 G N 2.765 111.536 108.800 -0.047 0.000 2.253 82 G HA2 -0.275 3.687 3.960 0.003 0.000 0.251 82 G HA3 -0.275 3.687 3.960 0.003 0.000 0.251 82 G C 0.359 175.226 174.900 -0.055 0.000 0.998 82 G CA 0.631 45.706 45.100 -0.043 0.000 0.621 82 G HN 0.558 nan 8.290 nan 0.000 0.524 83 R N -1.357 119.103 120.500 -0.067 0.000 2.780 83 R HA 0.722 5.064 4.340 0.003 0.000 0.280 83 R C -1.774 174.488 176.300 -0.064 0.000 1.016 83 R CA -0.742 55.318 56.100 -0.067 0.000 0.854 83 R CB 0.772 31.061 30.300 -0.019 0.000 1.293 83 R HN 0.753 nan 8.270 nan 0.000 0.483 84 I N 1.373 121.920 120.570 -0.038 0.000 2.500 84 I HA 0.301 4.473 4.170 0.003 0.000 0.286 84 I C -0.732 175.420 176.117 0.058 0.000 1.063 84 I CA -0.610 60.685 61.300 -0.010 0.000 1.062 84 I CB 2.011 39.988 38.000 -0.039 0.000 1.223 84 I HN 0.730 nan 8.210 nan 0.000 0.435 85 D N 6.824 127.276 120.400 0.086 0.000 2.369 85 D HA 0.288 4.930 4.640 0.003 0.000 0.231 85 D C 0.284 176.661 176.300 0.128 0.000 0.967 85 D CA 1.108 55.224 54.000 0.193 0.000 0.905 85 D CB 0.828 41.764 40.800 0.226 0.000 1.044 85 D HN 0.349 nan 8.370 nan 0.000 0.487 86 I N 1.268 121.882 120.570 0.073 0.000 2.509 86 I HA 0.288 4.460 4.170 0.003 0.000 0.293 86 I C -1.111 175.010 176.117 0.008 0.000 1.020 86 I CA -1.009 60.309 61.300 0.029 0.000 1.088 86 I CB 2.800 40.822 38.000 0.037 0.000 1.267 86 I HN -0.195 nan 8.210 nan 0.000 0.430 87 L N 7.675 128.894 121.223 -0.007 0.000 2.372 87 L HA 0.508 4.850 4.340 0.003 0.000 0.273 87 L C -1.042 175.823 176.870 -0.007 0.000 0.989 87 L CA -0.387 54.449 54.840 -0.006 0.000 0.841 87 L CB 1.603 43.660 42.059 -0.002 0.000 1.225 87 L HN 0.329 nan 8.230 nan 0.000 0.414 88 V N 4.961 124.872 119.914 -0.007 0.000 2.277 88 V HA 0.337 4.459 4.120 0.003 0.000 0.269 88 V C 0.160 176.249 176.094 -0.008 0.000 1.036 88 V CA -0.476 61.821 62.300 -0.006 0.000 0.821 88 V CB 0.438 32.260 31.823 -0.002 0.000 1.052 88 V HN 0.770 nan 8.190 nan 0.000 0.462 89 N N 3.772 122.468 118.700 -0.007 0.000 2.421 89 N HA 0.108 4.850 4.740 0.003 0.000 0.260 89 N C 0.914 176.414 175.510 -0.017 0.000 1.173 89 N CA -0.157 52.885 53.050 -0.014 0.000 0.960 89 N CB 0.287 38.768 38.487 -0.010 0.000 1.273 89 N HN 0.714 nan 8.380 nan 0.000 0.497 90 N N 2.022 120.712 118.700 -0.016 0.000 2.445 90 N HA 0.102 4.844 4.740 0.003 0.000 0.204 90 N C 0.033 175.540 175.510 -0.007 0.000 1.098 90 N CA -0.206 52.839 53.050 -0.008 0.000 0.859 90 N CB 0.365 38.853 38.487 0.002 0.000 1.249 90 N HN 0.431 nan 8.380 nan 0.000 0.462 91 A N 0.053 122.863 122.820 -0.018 0.000 2.584 91 A HA 0.467 4.789 4.320 0.003 0.000 0.239 91 A C 0.581 178.165 177.584 -0.001 0.000 1.043 91 A CA 0.880 52.908 52.037 -0.015 0.000 0.756 91 A CB -0.702 18.271 19.000 -0.045 0.000 0.963 91 A HN 0.486 nan 8.150 nan 0.000 0.511 92 G N 0.769 109.590 108.800 0.034 0.000 2.673 92 G HA2 0.612 4.574 3.960 0.003 0.000 0.292 92 G HA3 0.612 4.574 3.960 0.003 0.000 0.292 92 G C -0.770 174.202 174.900 0.120 0.000 1.450 92 G CA -0.122 45.011 45.100 0.055 0.000 0.837 92 G HN 1.480 nan 8.290 nan 0.000 0.505 93 I N -2.535 118.127 120.570 0.154 0.000 3.264 93 I HA 0.945 5.117 4.170 0.003 0.000 0.315 93 I C -1.032 175.267 176.117 0.303 0.000 1.154 93 I CA -1.335 60.084 61.300 0.198 0.000 0.962 93 I CB 2.479 40.573 38.000 0.158 0.000 1.265 93 I HN 0.581 nan 8.210 nan 0.000 0.463 94 Q N 1.183 121.146 119.800 0.271 0.000 2.456 94 Q HA 0.598 4.940 4.340 0.003 0.000 0.283 94 Q C -1.830 174.342 176.000 0.286 0.000 1.084 94 Q CA -0.475 55.502 55.803 0.290 0.000 0.801 94 Q CB 2.010 30.833 28.738 0.142 0.000 1.434 94 Q HN 0.830 nan 8.270 nan 0.000 0.419 95 H N -0.554 118.628 119.070 0.187 0.000 3.129 95 H HA 0.578 5.137 4.556 0.005 0.000 0.342 95 H C -1.752 173.660 175.328 0.140 0.000 1.092 95 H CA -0.040 56.067 56.048 0.097 0.000 1.310 95 H CB 1.345 31.114 29.762 0.011 0.000 1.932 95 H HN 0.730 nan 8.280 nan 0.000 0.507 96 T N 2.420 116.686 114.554 -0.480 0.000 2.829 96 T HA 0.941 5.293 4.350 0.003 0.000 0.280 96 T C -0.573 173.931 174.700 -0.326 0.000 0.999 96 T CA -0.130 61.851 62.100 -0.198 0.000 0.983 96 T CB 1.573 70.393 68.868 -0.080 0.000 0.968 96 T HN 1.034 nan 8.240 nan 0.000 0.446 97 A N 2.824 125.636 122.820 -0.014 0.000 2.569 97 A HA 0.558 4.880 4.320 0.003 0.000 0.292 97 A C -1.062 176.656 177.584 0.224 0.000 1.032 97 A CA -1.095 50.956 52.037 0.023 0.000 0.669 97 A CB 0.550 19.492 19.000 -0.097 0.000 1.290 97 A HN 0.960 nan 8.150 nan 0.000 0.422 98 L N 2.204 123.519 121.223 0.153 0.000 2.461 98 L HA 0.147 4.489 4.340 0.003 0.000 0.272 98 L C 1.699 178.706 176.870 0.228 0.000 1.197 98 L CA -0.141 54.793 54.840 0.156 0.000 0.836 98 L CB 0.300 42.415 42.059 0.093 0.000 1.105 98 L HN 0.816 nan 8.230 nan 0.000 0.477 99 I N 1.443 122.120 120.570 0.178 0.000 2.113 99 I HA -0.353 3.819 4.170 0.003 0.000 0.242 99 I C 2.418 178.617 176.117 0.136 0.000 1.057 99 I CA 1.759 63.144 61.300 0.143 0.000 1.314 99 I CB -0.317 37.703 38.000 0.032 0.000 1.022 99 I HN 0.827 nan 8.210 nan 0.000 0.408 100 E N 0.311 120.563 120.200 0.087 0.000 2.338 100 E HA -0.223 4.129 4.350 0.003 0.000 0.197 100 E C 0.674 177.325 176.600 0.084 0.000 1.007 100 E CA 1.265 57.702 56.400 0.061 0.000 0.849 100 E CB -0.342 29.379 29.700 0.036 0.000 0.774 100 E HN 0.564 nan 8.360 nan 0.000 0.506 101 D N -0.108 120.364 120.400 0.120 0.000 2.398 101 D HA 0.080 4.722 4.640 0.003 0.000 0.210 101 D C -0.427 175.955 176.300 0.136 0.000 1.094 101 D CA -0.229 53.832 54.000 0.101 0.000 0.839 101 D CB -0.208 40.635 40.800 0.072 0.000 0.963 101 D HN 0.062 nan 8.370 nan 0.000 0.506 102 F N 2.836 122.843 119.950 0.095 0.000 2.519 102 F HA 0.156 4.683 4.527 0.001 0.000 0.375 102 F C -1.801 174.070 175.800 0.118 0.000 1.084 102 F CA -1.697 56.398 58.000 0.158 0.000 1.147 102 F CB 0.572 39.679 39.000 0.179 0.000 1.088 102 F HN -0.246 nan 8.300 nan 0.000 0.555 103 P HA 0.035 nan 4.420 nan 0.000 0.267 103 P C 0.704 178.130 177.300 0.209 0.000 1.209 103 P CA 0.194 63.327 63.100 0.056 0.000 0.763 103 P CB 0.826 32.466 31.700 -0.099 0.000 0.816 104 T N 1.588 116.245 114.554 0.172 0.000 2.699 104 T HA -0.235 4.117 4.350 0.003 0.000 0.268 104 T C 1.502 176.349 174.700 0.246 0.000 1.036 104 T CA 1.661 63.885 62.100 0.206 0.000 1.147 104 T CB -0.379 68.551 68.868 0.102 0.000 0.862 104 T HN 0.618 nan 8.240 nan 0.000 0.446 105 E N 0.616 120.898 120.200 0.137 0.000 2.085 105 E HA -0.232 4.120 4.350 0.003 0.000 0.194 105 E C 1.988 178.653 176.600 0.108 0.000 0.994 105 E CA 1.076 57.534 56.400 0.097 0.000 0.801 105 E CB 0.032 29.750 29.700 0.030 0.000 0.743 105 E HN 0.216 nan 8.360 nan 0.000 0.453 106 K N 0.558 121.009 120.400 0.084 0.000 2.103 106 K HA -0.139 4.183 4.320 0.003 0.000 0.204 106 K C 1.833 178.661 176.600 0.380 0.000 1.052 106 K CA 1.012 57.342 56.287 0.072 0.000 0.945 106 K CB -0.778 31.518 32.500 -0.340 0.000 0.722 106 K HN 0.466 nan 8.250 nan 0.000 0.443 107 W N 2.899 124.419 121.300 0.367 0.000 2.354 107 W HA -0.228 4.433 4.660 0.001 0.000 0.315 107 W C 0.880 177.472 176.519 0.122 0.000 1.206 107 W CA 1.608 59.106 57.345 0.255 0.000 1.290 107 W CB -0.191 29.360 29.460 0.152 0.000 1.152 107 W HN 0.082 nan 8.180 nan 0.000 0.489 108 D N 0.641 121.197 120.400 0.259 0.000 2.123 108 D HA -0.160 4.482 4.640 0.003 0.000 0.196 108 D C 2.380 178.684 176.300 0.006 0.000 0.992 108 D CA 2.271 56.338 54.000 0.111 0.000 0.833 108 D CB -0.850 40.048 40.800 0.162 0.000 0.954 108 D HN 0.195 nan 8.370 nan 0.000 0.455 109 A N 0.571 123.416 122.820 0.043 0.000 1.902 109 A HA -0.118 4.204 4.320 0.003 0.000 0.217 109 A C 2.392 179.974 177.584 -0.004 0.000 1.181 109 A CA 0.872 52.926 52.037 0.028 0.000 0.623 109 A CB -0.677 18.351 19.000 0.047 0.000 0.818 109 A HN 0.201 nan 8.150 nan 0.000 0.443 110 I N -1.000 119.560 120.570 -0.016 0.000 2.315 110 I HA -0.209 3.963 4.170 0.003 0.000 0.248 110 I C 2.198 178.202 176.117 -0.189 0.000 1.117 110 I CA 0.792 62.058 61.300 -0.056 0.000 1.404 110 I CB -0.182 37.817 38.000 -0.001 0.000 1.071 110 I HN 0.229 nan 8.210 nan 0.000 0.419 111 L N 0.477 121.513 121.223 -0.311 0.000 2.109 111 L HA -0.064 4.278 4.340 0.003 0.000 0.207 111 L C 2.625 179.394 176.870 -0.167 0.000 1.086 111 L CA 1.790 56.432 54.840 -0.331 0.000 0.760 111 L CB -0.853 40.931 42.059 -0.458 0.000 0.910 111 L HN 0.155 nan 8.230 nan 0.000 0.437 112 A N -1.077 121.686 122.820 -0.096 0.000 1.898 112 A HA -0.163 4.159 4.320 0.003 0.000 0.216 112 A C 2.193 179.768 177.584 -0.015 0.000 1.181 112 A CA 1.834 53.858 52.037 -0.022 0.000 0.620 112 A CB -0.625 18.381 19.000 0.010 0.000 0.819 112 A HN 0.320 nan 8.150 nan 0.000 0.442 113 L N -0.286 120.920 121.223 -0.028 0.000 2.130 113 L HA 0.085 4.427 4.340 0.003 0.000 0.200 113 L C 1.584 178.421 176.870 -0.055 0.000 1.075 113 L CA 1.983 56.811 54.840 -0.020 0.000 0.768 113 L CB -0.679 41.384 42.059 0.007 0.000 0.933 113 L HN 0.283 nan 8.230 nan 0.000 0.451 114 N N -0.910 117.735 118.700 -0.091 0.000 2.396 114 N HA -0.090 4.652 4.740 0.003 0.000 0.180 114 N C 1.347 176.759 175.510 -0.163 0.000 1.028 114 N CA 1.454 54.419 53.050 -0.141 0.000 0.893 114 N CB 0.086 38.447 38.487 -0.211 0.000 0.967 114 N HN 0.364 nan 8.380 nan 0.000 0.440 115 L N -1.444 119.682 121.223 -0.162 0.000 2.638 115 L HA 0.333 4.675 4.340 0.003 0.000 0.195 115 L C 1.663 178.417 176.870 -0.193 0.000 1.065 115 L CA 0.837 55.567 54.840 -0.184 0.000 0.859 115 L CB -0.600 41.340 42.059 -0.198 0.000 1.269 115 L HN -0.164 nan 8.230 nan 0.000 0.484 116 S N 0.588 116.214 115.700 -0.123 0.000 2.382 116 S HA -0.067 4.405 4.470 0.003 0.000 0.228 116 S C 2.038 176.656 174.600 0.029 0.000 1.027 116 S CA 1.161 59.329 58.200 -0.054 0.000 0.991 116 S CB -0.526 62.712 63.200 0.063 0.000 0.823 116 S HN 0.608 nan 8.310 nan 0.000 0.469 117 A N 1.121 123.966 122.820 0.041 0.000 1.978 117 A HA -0.066 4.256 4.320 0.003 0.000 0.220 117 A C 2.281 179.846 177.584 -0.032 0.000 1.170 117 A CA 1.420 53.489 52.037 0.052 0.000 0.636 117 A CB -0.831 18.170 19.000 0.001 0.000 0.810 117 A HN 0.356 nan 8.150 nan 0.000 0.448 118 V N -1.000 118.848 119.914 -0.111 0.000 2.407 118 V HA -0.230 3.892 4.120 0.003 0.000 0.248 118 V C 2.253 178.206 176.094 -0.234 0.000 1.055 118 V CA 2.081 64.294 62.300 -0.145 0.000 1.049 118 V CB -0.945 30.773 31.823 -0.174 0.000 0.662 118 V HN 0.698 nan 8.190 nan 0.000 0.455 119 F N 0.920 120.487 119.950 -0.637 0.000 2.084 119 F HA -0.152 4.377 4.527 0.003 0.000 0.296 119 F C 2.556 178.188 175.800 -0.280 0.000 1.111 119 F CA 1.863 59.413 58.000 -0.749 0.000 1.224 119 F CB -0.853 37.621 39.000 -0.877 0.000 0.991 119 F HN 0.239 nan 8.300 nan 0.000 0.471 120 H N 0.019 118.750 119.070 -0.564 0.000 2.319 120 H HA -0.076 4.482 4.556 0.003 0.000 0.299 120 H C 2.529 177.667 175.328 -0.318 0.000 1.092 120 H CA 1.482 57.189 56.048 -0.569 0.000 1.302 120 H CB -1.206 28.378 29.762 -0.297 0.000 1.373 120 H HN 0.462 nan 8.280 nan 0.000 0.497 121 G N 0.011 108.774 108.800 -0.062 0.000 2.421 121 G HA2 -0.263 3.699 3.960 0.003 0.000 0.216 121 G HA3 -0.263 3.699 3.960 0.003 0.000 0.216 121 G C 1.883 176.768 174.900 -0.025 0.000 1.171 121 G CA 1.498 46.576 45.100 -0.036 0.000 0.775 121 G HN 0.352 nan 8.290 nan 0.000 0.543 122 T N 1.628 116.185 114.554 0.004 0.000 2.684 122 T HA -0.021 4.331 4.350 0.003 0.000 0.267 122 T C 2.810 177.530 174.700 0.033 0.000 1.036 122 T CA 1.644 63.794 62.100 0.082 0.000 1.148 122 T CB -0.415 68.639 68.868 0.309 0.000 0.863 122 T HN 0.376 nan 8.240 nan 0.000 0.436 123 A N 1.120 123.904 122.820 -0.061 0.000 1.972 123 A HA 0.145 4.467 4.320 0.003 0.000 0.219 123 A C 2.531 180.069 177.584 -0.076 0.000 1.169 123 A CA 1.844 53.819 52.037 -0.104 0.000 0.635 123 A CB -0.848 17.930 19.000 -0.369 0.000 0.810 123 A HN 0.520 nan 8.150 nan 0.000 0.446 124 A N -0.694 122.087 122.820 -0.066 0.000 1.975 124 A HA 0.390 4.712 4.320 0.003 0.000 0.215 124 A C 2.386 180.009 177.584 0.065 0.000 1.170 124 A CA 1.477 53.507 52.037 -0.011 0.000 0.656 124 A CB -0.669 18.331 19.000 -0.001 0.000 0.821 124 A HN 0.885 nan 8.150 nan 0.000 0.449 125 A N -0.060 122.796 122.820 0.059 0.000 1.898 125 A HA 0.103 4.425 4.320 0.003 0.000 0.214 125 A C 2.082 179.710 177.584 0.073 0.000 1.183 125 A CA 1.087 53.185 52.037 0.102 0.000 0.622 125 A CB -0.573 18.458 19.000 0.051 0.000 0.824 125 A HN 0.420 nan 8.150 nan 0.000 0.444 126 L N -0.337 120.896 121.223 0.018 0.000 2.021 126 L HA -0.188 4.154 4.340 0.003 0.000 0.215 126 L C -0.417 176.433 176.870 -0.033 0.000 1.074 126 L CA 1.940 56.775 54.840 -0.009 0.000 0.760 126 L CB -1.592 40.458 42.059 -0.015 0.000 0.889 126 L HN 0.244 nan 8.230 nan 0.000 0.433 127 P HA -0.177 nan 4.420 nan 0.000 0.216 127 P C 1.380 178.574 177.300 -0.177 0.000 1.150 127 P CA 1.461 64.460 63.100 -0.168 0.000 0.843 127 P CB -0.125 31.411 31.700 -0.273 0.000 0.787 128 H N -1.812 117.256 119.070 -0.004 0.000 2.395 128 H HA 0.108 4.666 4.556 0.003 0.000 0.299 128 H C 2.000 177.335 175.328 0.012 0.000 1.070 128 H CA 1.217 57.268 56.048 0.004 0.000 1.356 128 H CB -0.619 29.145 29.762 0.004 0.000 1.401 128 H HN 0.203 nan 8.280 nan 0.000 0.524 129 M N 0.485 120.154 119.600 0.115 0.000 2.175 129 M HA -0.113 4.369 4.480 0.003 0.000 0.264 129 M C 2.211 178.531 176.300 0.034 0.000 1.063 129 M CA 1.347 56.685 55.300 0.063 0.000 1.119 129 M CB -0.065 32.539 32.600 0.006 0.000 1.377 129 M HN 0.106 nan 8.290 nan 0.000 0.415 130 K N 0.528 120.934 120.400 0.009 0.000 2.001 130 K HA -0.161 4.161 4.320 0.003 0.000 0.208 130 K C 2.047 178.656 176.600 0.014 0.000 1.048 130 K CA 1.244 57.530 56.287 -0.002 0.000 0.932 130 K CB -0.265 32.223 32.500 -0.020 0.000 0.715 130 K HN 0.195 nan 8.250 nan 0.000 0.437 131 K N 1.581 121.990 120.400 0.014 0.000 2.211 131 K HA -0.213 4.109 4.320 0.003 0.000 0.204 131 K C 1.920 178.545 176.600 0.043 0.000 1.047 131 K CA 1.718 58.019 56.287 0.022 0.000 0.935 131 K CB 0.105 32.615 32.500 0.017 0.000 0.728 131 K HN 0.280 nan 8.250 nan 0.000 0.452 132 Q N -1.253 118.586 119.800 0.066 0.000 2.360 132 Q HA 0.129 4.471 4.340 0.003 0.000 0.202 132 Q C 0.841 176.902 176.000 0.101 0.000 0.915 132 Q CA 0.504 56.356 55.803 0.082 0.000 0.943 132 Q CB 0.498 29.299 28.738 0.104 0.000 1.064 132 Q HN 0.311 nan 8.270 nan 0.000 0.511 133 G N 0.977 109.827 108.800 0.084 0.000 2.180 133 G HA2 -0.345 3.617 3.960 0.003 0.000 0.263 133 G HA3 -0.345 3.617 3.960 0.003 0.000 0.263 133 G C -0.364 174.638 174.900 0.169 0.000 0.989 133 G CA 0.913 46.068 45.100 0.091 0.000 0.692 133 G HN 0.515 nan 8.290 nan 0.000 0.526 134 F N -0.343 119.604 119.950 -0.006 0.000 2.626 134 F HA 0.684 5.213 4.527 0.003 0.000 0.311 134 F C 0.116 175.911 175.800 -0.009 0.000 1.088 134 F CA 0.197 58.190 58.000 -0.011 0.000 0.949 134 F CB 2.019 41.011 39.000 -0.012 0.000 1.322 134 F HN 0.703 nan 8.300 nan 0.000 0.461 135 G N 3.572 111.760 108.800 -1.020 0.000 2.498 135 G HA2 0.505 4.467 3.960 0.003 0.000 0.301 135 G HA3 0.505 4.467 3.960 0.003 0.000 0.301 135 G C -2.409 172.089 174.900 -0.669 0.000 1.577 135 G CA -1.049 43.692 45.100 -0.599 0.000 0.868 135 G HN 0.543 nan 8.290 nan 0.000 0.599 136 R N 1.434 121.714 120.500 -0.368 0.000 2.539 136 R HA 0.355 4.697 4.340 0.003 0.000 0.295 136 R C -0.930 175.297 176.300 -0.123 0.000 1.138 136 R CA -0.589 55.363 56.100 -0.246 0.000 0.936 136 R CB 1.484 31.678 30.300 -0.176 0.000 1.182 136 R HN 0.529 nan 8.270 nan 0.000 0.459 137 I N 5.013 125.520 120.570 -0.105 0.000 2.330 137 I HA 0.420 4.592 4.170 0.003 0.000 0.289 137 I C 0.198 176.290 176.117 -0.043 0.000 1.001 137 I CA -0.515 60.753 61.300 -0.053 0.000 1.193 137 I CB 1.314 39.293 38.000 -0.034 0.000 1.345 137 I HN 0.359 nan 8.210 nan 0.000 0.461 138 I N 6.432 126.986 120.570 -0.027 0.000 2.405 138 I HA 0.276 4.448 4.170 0.003 0.000 0.280 138 I C -0.385 175.728 176.117 -0.008 0.000 1.027 138 I CA -0.336 60.951 61.300 -0.021 0.000 1.161 138 I CB 0.680 38.669 38.000 -0.019 0.000 1.300 138 I HN 0.556 nan 8.210 nan 0.000 0.463 139 N N 6.716 125.414 118.700 -0.004 0.000 2.434 139 N HA 0.357 5.099 4.740 0.003 0.000 0.272 139 N C -0.587 174.913 175.510 -0.017 0.000 1.040 139 N CA -0.695 52.353 53.050 -0.003 0.000 0.956 139 N CB 1.516 40.013 38.487 0.016 0.000 1.108 139 N HN 0.379 nan 8.380 nan 0.000 0.481 140 I N 2.809 123.367 120.570 -0.021 0.000 2.269 140 I HA 0.157 4.329 4.170 0.003 0.000 0.293 140 I C 1.022 177.110 176.117 -0.048 0.000 1.106 140 I CA 0.028 61.314 61.300 -0.023 0.000 1.248 140 I CB -0.542 37.455 38.000 -0.006 0.000 1.444 140 I HN 0.622 nan 8.210 nan 0.000 0.497 141 A N 5.123 127.904 122.820 -0.066 0.000 3.988 141 A HA 0.689 5.011 4.320 0.003 0.000 0.172 141 A C 0.630 178.152 177.584 -0.103 0.000 1.739 141 A CA 0.329 52.303 52.037 -0.105 0.000 1.323 141 A CB 0.331 19.261 19.000 -0.117 0.000 1.178 141 A HN 0.623 nan 8.150 nan 0.000 0.402 142 S N -5.335 110.284 115.700 -0.136 0.000 2.707 142 S HA 0.406 4.878 4.470 0.003 0.000 0.270 142 S C 0.342 174.757 174.600 -0.308 0.000 1.031 142 S CA 0.639 58.738 58.200 -0.169 0.000 0.866 142 S CB 0.101 63.291 63.200 -0.017 0.000 1.114 142 S HN 1.842 nan 8.310 nan 0.000 0.465 143 A N 1.042 123.519 122.820 -0.571 0.000 2.019 143 A HA 0.005 4.327 4.320 0.003 0.000 0.219 143 A C 1.323 178.547 177.584 -0.599 0.000 1.164 143 A CA 1.926 53.494 52.037 -0.782 0.000 0.644 143 A CB -1.173 16.854 19.000 -1.622 0.000 0.805 143 A HN 0.892 nan 8.150 nan 0.000 0.449 144 H N -1.244 117.587 119.070 -0.398 0.000 2.562 144 H HA 0.115 4.672 4.556 0.001 0.000 0.272 144 H C 1.850 177.128 175.328 -0.083 0.000 1.019 144 H CA 0.062 56.035 56.048 -0.124 0.000 1.160 144 H CB 0.181 30.006 29.762 0.105 0.000 1.334 144 H HN 0.523 nan 8.280 nan 0.000 0.611 145 G N -0.742 107.942 108.800 -0.193 0.000 3.020 145 G HA2 0.070 4.032 3.960 0.003 0.000 0.217 145 G HA3 0.070 4.032 3.960 0.003 0.000 0.217 145 G C 1.019 175.403 174.900 -0.860 0.000 1.144 145 G CA -0.076 44.759 45.100 -0.442 0.000 0.760 145 G HN 0.268 nan 8.290 nan 0.000 0.548 146 L N -0.263 120.662 121.223 -0.497 0.000 2.730 146 L HA 0.306 4.648 4.340 0.003 0.000 0.236 146 L C 0.676 177.528 176.870 -0.031 0.000 1.061 146 L CA 0.055 54.707 54.840 -0.312 0.000 0.898 146 L CB 0.639 42.575 42.059 -0.204 0.000 1.270 146 L HN 0.113 nan 8.230 nan 0.000 0.500 147 V N -3.411 116.538 119.914 0.058 0.000 3.119 147 V HA 0.970 5.092 4.120 0.003 0.000 0.311 147 V C -0.747 175.551 176.094 0.340 0.000 1.259 147 V CA -0.637 61.780 62.300 0.195 0.000 1.067 147 V CB 1.532 33.438 31.823 0.137 0.000 1.123 147 V HN -0.047 nan 8.190 nan 0.000 0.463 148 A N -0.080 122.919 122.820 0.297 0.000 2.435 148 A HA 0.981 5.303 4.320 0.003 0.000 0.296 148 A C -0.406 177.351 177.584 0.290 0.000 1.147 148 A CA -0.567 51.630 52.037 0.268 0.000 0.775 148 A CB 1.825 20.892 19.000 0.111 0.000 1.340 148 A HN 1.179 nan 8.150 nan 0.000 0.427 149 S N -0.792 114.998 115.700 0.150 0.000 2.546 149 S HA 0.711 5.183 4.470 0.003 0.000 0.274 149 S C -0.048 174.595 174.600 0.071 0.000 1.121 149 S CA -0.006 58.300 58.200 0.178 0.000 0.887 149 S CB 1.755 65.131 63.200 0.294 0.000 1.094 149 S HN 1.569 nan 8.310 nan 0.000 0.474 150 A N 2.002 124.878 122.820 0.093 0.000 2.425 150 A HA 0.533 4.855 4.320 0.003 0.000 0.242 150 A C 0.809 178.441 177.584 0.080 0.000 1.077 150 A CA -0.091 51.991 52.037 0.075 0.000 0.781 150 A CB -0.281 18.764 19.000 0.075 0.000 1.020 150 A HN 1.001 nan 8.150 nan 0.000 0.494 151 N N -0.698 118.059 118.700 0.095 0.000 2.909 151 N HA -0.146 4.596 4.740 0.003 0.000 0.242 151 N C -0.251 175.372 175.510 0.188 0.000 0.975 151 N CA 1.869 55.003 53.050 0.140 0.000 0.921 151 N CB -0.979 37.568 38.487 0.100 0.000 1.112 151 N HN 0.788 nan 8.380 nan 0.000 0.581 152 K N 0.430 120.896 120.400 0.111 0.000 3.202 152 K HA 0.229 4.551 4.320 0.003 0.000 0.206 152 K C 1.218 177.846 176.600 0.048 0.000 1.142 152 K CA 0.345 56.693 56.287 0.101 0.000 0.979 152 K CB 0.586 33.037 32.500 -0.083 0.000 0.863 152 K HN 0.257 nan 8.250 nan 0.000 0.479 153 S N 0.250 115.947 115.700 -0.005 0.000 2.353 153 S HA -0.257 4.215 4.470 0.003 0.000 0.222 153 S C 2.245 176.812 174.600 -0.054 0.000 1.035 153 S CA 1.278 59.446 58.200 -0.053 0.000 1.025 153 S CB -0.266 62.883 63.200 -0.084 0.000 0.902 153 S HN 0.372 nan 8.310 nan 0.000 0.440 154 A N 0.792 123.444 122.820 -0.279 0.000 1.883 154 A HA -0.062 4.260 4.320 0.003 0.000 0.217 154 A C 2.117 179.568 177.584 -0.222 0.000 1.186 154 A CA 1.721 53.505 52.037 -0.422 0.000 0.624 154 A CB -1.360 17.406 19.000 -0.389 0.000 0.822 154 A HN 0.653 nan 8.150 nan 0.000 0.444 155 Y N 0.631 120.858 120.300 -0.122 0.000 2.114 155 Y HA -0.202 4.351 4.550 0.005 0.000 0.284 155 Y C 2.450 178.307 175.900 -0.071 0.000 1.143 155 Y CA 2.139 60.201 58.100 -0.064 0.000 1.135 155 Y CB -0.324 38.141 38.460 0.007 0.000 0.980 155 Y HN 0.074 nan 8.280 nan 0.000 0.499 156 V N 0.297 120.295 119.914 0.140 0.000 2.343 156 V HA -0.335 3.787 4.120 0.003 0.000 0.247 156 V C 2.608 178.739 176.094 0.060 0.000 1.051 156 V CA 1.715 64.083 62.300 0.114 0.000 1.036 156 V CB -1.654 30.183 31.823 0.024 0.000 0.654 156 V HN 0.562 nan 8.190 nan 0.000 0.451 157 A N 0.198 122.988 122.820 -0.051 0.000 1.858 157 A HA -0.108 4.214 4.320 0.003 0.000 0.216 157 A C 2.468 179.996 177.584 -0.094 0.000 1.190 157 A CA 2.175 54.169 52.037 -0.073 0.000 0.617 157 A CB -0.938 18.024 19.000 -0.063 0.000 0.827 157 A HN 0.561 nan 8.150 nan 0.000 0.443 158 A N -0.361 122.331 122.820 -0.213 0.000 1.883 158 A HA -0.180 4.142 4.320 0.003 0.000 0.217 158 A C 2.085 179.561 177.584 -0.180 0.000 1.186 158 A CA 1.969 53.864 52.037 -0.237 0.000 0.624 158 A CB -0.417 18.391 19.000 -0.319 0.000 0.822 158 A HN 0.346 nan 8.150 nan 0.000 0.444 159 K N -0.693 119.581 120.400 -0.211 0.000 2.097 159 K HA -0.156 4.166 4.320 0.003 0.000 0.206 159 K C 1.796 178.345 176.600 -0.085 0.000 1.049 159 K CA 1.829 58.003 56.287 -0.188 0.000 0.933 159 K CB -0.646 31.718 32.500 -0.226 0.000 0.717 159 K HN 0.719 nan 8.250 nan 0.000 0.442 160 H N -0.418 118.594 119.070 -0.097 0.000 2.389 160 H HA -0.020 4.538 4.556 0.002 0.000 0.299 160 H C 2.056 177.356 175.328 -0.047 0.000 1.081 160 H CA 1.605 57.620 56.048 -0.055 0.000 1.345 160 H CB -0.371 29.371 29.762 -0.033 0.000 1.393 160 H HN 0.350 nan 8.280 nan 0.000 0.520 161 G N -0.160 108.671 108.800 0.052 0.000 2.418 161 G HA2 -0.230 3.732 3.960 0.003 0.000 0.217 161 G HA3 -0.230 3.732 3.960 0.003 0.000 0.217 161 G C 1.832 176.747 174.900 0.025 0.000 1.158 161 G CA 1.170 46.279 45.100 0.015 0.000 0.771 161 G HN 0.299 nan 8.290 nan 0.000 0.545 162 V N 0.567 120.467 119.914 -0.022 0.000 2.332 162 V HA -0.197 3.925 4.120 0.003 0.000 0.248 162 V C 3.059 179.176 176.094 0.039 0.000 1.055 162 V CA 1.617 63.921 62.300 0.005 0.000 1.038 162 V CB -0.474 31.312 31.823 -0.061 0.000 0.651 162 V HN 0.256 nan 8.190 nan 0.000 0.450 163 V N 0.844 120.744 119.914 -0.023 0.000 2.287 163 V HA -0.208 3.914 4.120 0.003 0.000 0.248 163 V C 2.621 178.713 176.094 -0.004 0.000 1.053 163 V CA 2.276 64.551 62.300 -0.041 0.000 1.027 163 V CB -1.455 30.300 31.823 -0.114 0.000 0.646 163 V HN 0.615 nan 8.190 nan 0.000 0.447 164 G N -1.094 107.720 108.800 0.023 0.000 2.421 164 G HA2 -0.306 3.656 3.960 0.003 0.000 0.216 164 G HA3 -0.306 3.656 3.960 0.003 0.000 0.216 164 G C 1.574 176.501 174.900 0.044 0.000 1.171 164 G CA 0.947 46.065 45.100 0.030 0.000 0.775 164 G HN 0.466 nan 8.290 nan 0.000 0.543 165 F N 2.080 122.002 119.950 -0.047 0.000 2.171 165 F HA -0.066 4.463 4.527 0.003 0.000 0.300 165 F C 2.875 178.655 175.800 -0.034 0.000 1.090 165 F CA 1.957 59.932 58.000 -0.041 0.000 1.293 165 F CB -0.387 38.592 39.000 -0.036 0.000 1.013 165 F HN 0.102 nan 8.300 nan 0.000 0.486 166 T N 0.411 114.999 114.554 0.057 0.000 2.684 166 T HA -0.220 4.132 4.350 0.003 0.000 0.267 166 T C 1.927 176.559 174.700 -0.113 0.000 1.036 166 T CA 1.853 63.938 62.100 -0.025 0.000 1.148 166 T CB -0.230 68.640 68.868 0.003 0.000 0.863 166 T HN 0.241 nan 8.240 nan 0.000 0.436 167 K N 0.521 120.865 120.400 -0.094 0.000 2.057 167 K HA -0.052 4.270 4.320 0.003 0.000 0.207 167 K C 2.308 178.822 176.600 -0.143 0.000 1.049 167 K CA 1.008 57.236 56.287 -0.098 0.000 0.931 167 K CB -0.441 32.018 32.500 -0.069 0.000 0.714 167 K HN 0.150 nan 8.250 nan 0.000 0.440 168 V N 1.362 121.154 119.914 -0.203 0.000 2.407 168 V HA -0.250 3.872 4.120 0.003 0.000 0.248 168 V C 2.108 178.031 176.094 -0.285 0.000 1.055 168 V CA 2.113 64.265 62.300 -0.246 0.000 1.049 168 V CB -0.736 30.897 31.823 -0.316 0.000 0.662 168 V HN 0.408 nan 8.190 nan 0.000 0.455 169 T N 0.610 114.937 114.554 -0.378 0.000 2.684 169 T HA -0.192 4.160 4.350 0.003 0.000 0.267 169 T C 2.104 176.697 174.700 -0.178 0.000 1.036 169 T CA 1.718 63.636 62.100 -0.304 0.000 1.148 169 T CB -0.478 68.223 68.868 -0.277 0.000 0.863 169 T HN 0.582 nan 8.240 nan 0.000 0.436 170 A N 1.272 124.002 122.820 -0.150 0.000 1.908 170 A HA -0.000 4.321 4.320 0.003 0.000 0.218 170 A C 2.320 179.845 177.584 -0.099 0.000 1.181 170 A CA 1.240 53.210 52.037 -0.112 0.000 0.627 170 A CB -0.841 18.102 19.000 -0.095 0.000 0.818 170 A HN 0.489 nan 8.150 nan 0.000 0.445 171 L N -1.087 120.074 121.223 -0.103 0.000 2.141 171 L HA -0.139 4.203 4.340 0.003 0.000 0.209 171 L C 2.447 179.269 176.870 -0.080 0.000 1.094 171 L CA 1.350 56.140 54.840 -0.084 0.000 0.763 171 L CB -0.541 41.470 42.059 -0.081 0.000 0.908 171 L HN 0.462 nan 8.230 nan 0.000 0.437 172 E N -0.422 119.719 120.200 -0.098 0.000 2.274 172 E HA -0.126 4.226 4.350 0.003 0.000 0.194 172 E C 1.429 177.986 176.600 -0.072 0.000 0.996 172 E CA 1.450 57.800 56.400 -0.083 0.000 0.840 172 E CB 0.176 29.817 29.700 -0.098 0.000 0.772 172 E HN 0.489 nan 8.360 nan 0.000 0.491 173 T N -2.187 112.319 114.554 -0.081 0.000 3.174 173 T HA 0.439 4.791 4.350 0.003 0.000 0.269 173 T C 0.472 175.131 174.700 -0.069 0.000 1.017 173 T CA -0.240 61.815 62.100 -0.074 0.000 0.899 173 T CB 0.520 69.335 68.868 -0.088 0.000 1.077 173 T HN 0.052 nan 8.240 nan 0.000 0.552 174 A N 0.878 123.661 122.820 -0.062 0.000 2.540 174 A HA 0.490 4.812 4.320 0.003 0.000 0.264 174 A C 1.817 179.375 177.584 -0.043 0.000 1.080 174 A CA 0.420 52.425 52.037 -0.053 0.000 0.776 174 A CB -1.336 17.637 19.000 -0.046 0.000 1.011 174 A HN 1.582 nan 8.150 nan 0.000 0.514 175 G N 1.885 110.659 108.800 -0.043 0.000 2.184 175 G HA2 -0.331 3.631 3.960 0.003 0.000 0.264 175 G HA3 -0.331 3.631 3.960 0.003 0.000 0.264 175 G C 0.651 175.535 174.900 -0.027 0.000 0.975 175 G CA 0.779 45.861 45.100 -0.031 0.000 0.642 175 G HN 0.858 nan 8.290 nan 0.000 0.536 176 Q N -0.115 119.664 119.800 -0.036 0.000 2.329 176 Q HA 0.383 4.725 4.340 0.003 0.000 0.208 176 Q C 1.926 177.911 176.000 -0.026 0.000 0.934 176 Q CA 0.606 56.392 55.803 -0.027 0.000 0.951 176 Q CB -0.041 28.677 28.738 -0.033 0.000 1.017 176 Q HN 1.506 nan 8.270 nan 0.000 0.490 177 G N 0.966 109.746 108.800 -0.034 0.000 2.179 177 G HA2 -0.268 3.694 3.960 0.003 0.000 0.260 177 G HA3 -0.268 3.694 3.960 0.003 0.000 0.260 177 G C 0.109 174.906 174.900 -0.172 0.000 0.977 177 G CA -0.087 44.995 45.100 -0.030 0.000 0.641 177 G HN 0.358 nan 8.290 nan 0.000 0.533 178 I N 1.370 121.837 120.570 -0.171 0.000 2.530 178 I HA 0.653 4.825 4.170 0.003 0.000 0.297 178 I C 0.323 176.325 176.117 -0.190 0.000 1.011 178 I CA -0.354 60.803 61.300 -0.239 0.000 1.107 178 I CB 2.342 40.240 38.000 -0.169 0.000 1.285 178 I HN 0.240 nan 8.210 nan 0.000 0.436 179 T N 1.984 116.409 114.554 -0.215 0.000 2.916 179 T HA 0.839 5.191 4.350 0.003 0.000 0.298 179 T C -0.864 173.751 174.700 -0.140 0.000 1.031 179 T CA -0.813 61.192 62.100 -0.159 0.000 0.993 179 T CB 1.953 70.728 68.868 -0.156 0.000 1.045 179 T HN 0.729 nan 8.240 nan 0.000 0.454 180 A N 3.457 126.212 122.820 -0.109 0.000 2.330 180 A HA 0.833 5.155 4.320 0.003 0.000 0.313 180 A C -0.484 177.059 177.584 -0.069 0.000 1.124 180 A CA -0.838 51.148 52.037 -0.085 0.000 0.774 180 A CB 0.867 19.818 19.000 -0.082 0.000 1.198 180 A HN 0.849 nan 8.150 nan 0.000 0.465 181 N N -0.088 118.579 118.700 -0.055 0.000 2.697 181 N HA 0.770 5.512 4.740 0.003 0.000 0.272 181 N C -1.125 174.367 175.510 -0.029 0.000 1.381 181 N CA -0.397 52.627 53.050 -0.043 0.000 0.797 181 N CB 2.428 40.888 38.487 -0.044 0.000 1.523 181 N HN 0.842 nan 8.380 nan 0.000 0.518 182 A N 1.106 123.908 122.820 -0.029 0.000 2.411 182 A HA 0.525 4.847 4.320 0.003 0.000 0.285 182 A C -0.350 177.213 177.584 -0.034 0.000 1.129 182 A CA -0.557 51.462 52.037 -0.031 0.000 0.736 182 A CB 0.242 19.218 19.000 -0.040 0.000 1.186 182 A HN 0.564 nan 8.150 nan 0.000 0.445 183 I N 0.899 121.455 120.570 -0.024 0.000 2.634 183 I HA 0.151 4.323 4.170 0.003 0.000 0.284 183 I C -0.147 175.940 176.117 -0.050 0.000 1.124 183 I CA -0.009 61.278 61.300 -0.021 0.000 1.417 183 I CB 1.067 39.067 38.000 -0.000 0.000 1.396 183 I HN 0.586 nan 8.210 nan 0.000 0.571 184 C N 6.822 126.081 119.300 -0.069 0.000 2.816 184 C HA 0.347 4.809 4.460 0.003 0.000 0.255 184 C C -2.256 172.652 174.990 -0.137 0.000 1.141 184 C CA -1.456 57.487 59.018 -0.124 0.000 1.554 184 C CB -0.092 27.551 27.740 -0.162 0.000 1.778 184 C HN 0.473 nan 8.230 nan 0.000 0.429 185 P HA 0.325 nan 4.420 nan 0.000 0.272 185 P C 0.456 177.659 177.300 -0.162 0.000 1.230 185 P CA 0.624 63.686 63.100 -0.065 0.000 0.788 185 P CB 0.789 32.494 31.700 0.008 0.000 0.949 186 G N -0.092 108.685 108.800 -0.040 0.000 2.702 186 G HA2 0.300 4.262 3.960 0.003 0.000 0.254 186 G HA3 0.300 4.262 3.960 0.003 0.000 0.254 186 G C -1.149 173.873 174.900 0.205 0.000 1.380 186 G CA -0.990 44.119 45.100 0.016 0.000 1.042 186 G HN 0.416 nan 8.290 nan 0.000 0.557 187 W N -0.638 120.945 121.300 0.472 0.000 2.409 187 W HA 0.364 5.022 4.660 -0.003 0.000 0.338 187 W C -0.209 176.554 176.519 0.406 0.000 1.273 187 W CA -0.319 57.262 57.345 0.394 0.000 1.299 187 W CB 0.362 29.995 29.460 0.289 0.000 1.192 187 W HN 0.036 nan 8.180 nan 0.000 0.565 188 V N 4.942 125.242 119.914 0.644 0.000 2.482 188 V HA 0.195 4.317 4.120 0.003 0.000 0.295 188 V C 0.403 176.650 176.094 0.255 0.000 1.026 188 V CA -1.380 61.161 62.300 0.401 0.000 0.856 188 V CB 1.537 33.506 31.823 0.245 0.000 1.001 188 V HN 0.524 nan 8.190 nan 0.000 0.424 189 R N 3.221 123.690 120.500 -0.053 0.000 5.015 189 R HA 0.085 4.427 4.340 0.003 0.000 0.181 189 R C 0.877 177.091 176.300 -0.144 0.000 2.160 189 R CA 0.141 56.024 56.100 -0.361 0.000 1.752 189 R CB -0.261 29.458 30.300 -0.968 0.000 1.324 189 R HN 0.890 nan 8.270 nan 0.000 0.820 190 S N -0.490 115.209 115.700 -0.002 0.000 2.671 190 S HA 0.324 4.796 4.470 0.003 0.000 0.272 190 S C -1.680 172.931 174.600 0.019 0.000 1.174 190 S CA -1.288 56.924 58.200 0.021 0.000 1.004 190 S CB 1.165 64.408 63.200 0.072 0.000 1.077 190 S HN 0.053 nan 8.310 nan 0.000 0.553 191 P HA 0.031 nan 4.420 nan 0.000 0.220 191 P C 1.542 178.876 177.300 0.056 0.000 1.148 191 P CA 0.461 63.580 63.100 0.032 0.000 0.803 191 P CB -0.033 31.690 31.700 0.039 0.000 0.782 192 L N -1.126 120.150 121.223 0.088 0.000 2.191 192 L HA -0.108 4.234 4.340 0.003 0.000 0.212 192 L C 1.759 178.708 176.870 0.132 0.000 1.103 192 L CA 1.369 56.280 54.840 0.119 0.000 0.769 192 L CB -0.171 41.980 42.059 0.153 0.000 0.908 192 L HN -0.147 nan 8.230 nan 0.000 0.438 193 V N -1.214 118.779 119.914 0.131 0.000 3.125 193 V HA -0.062 4.060 4.120 0.003 0.000 0.249 193 V C 2.172 178.271 176.094 0.009 0.000 1.113 193 V CA 0.871 63.248 62.300 0.129 0.000 1.106 193 V CB 0.511 32.463 31.823 0.214 0.000 0.768 193 V HN 0.345 nan 8.190 nan 0.000 0.468 194 E N 1.090 121.284 120.200 -0.011 0.000 2.153 194 E HA -0.230 4.122 4.350 0.003 0.000 0.194 194 E C 2.161 178.746 176.600 -0.024 0.000 0.988 194 E CA 1.362 57.736 56.400 -0.044 0.000 0.811 194 E CB -0.191 29.483 29.700 -0.044 0.000 0.746 194 E HN 0.520 nan 8.360 nan 0.000 0.466 195 K N -0.209 120.192 120.400 0.003 0.000 2.148 195 K HA -0.162 4.160 4.320 0.003 0.000 0.204 195 K C 2.001 178.601 176.600 0.000 0.000 1.050 195 K CA 1.366 57.658 56.287 0.009 0.000 0.942 195 K CB 0.058 32.577 32.500 0.031 0.000 0.724 195 K HN 0.193 nan 8.250 nan 0.000 0.446 196 Q N 0.132 119.932 119.800 0.000 0.000 2.163 196 Q HA -0.022 4.320 4.340 0.003 0.000 0.198 196 Q C 2.136 178.102 176.000 -0.057 0.000 0.954 196 Q CA 1.021 56.817 55.803 -0.012 0.000 0.851 196 Q CB 0.056 28.805 28.738 0.018 0.000 0.928 196 Q HN 0.327 nan 8.270 nan 0.000 0.459 197 I N 0.646 121.165 120.570 -0.085 0.000 2.163 197 I HA -0.308 3.864 4.170 0.003 0.000 0.243 197 I C 2.219 178.302 176.117 -0.057 0.000 1.085 197 I CA 1.092 62.335 61.300 -0.094 0.000 1.347 197 I CB -0.302 37.645 38.000 -0.088 0.000 1.044 197 I HN 0.110 nan 8.210 nan 0.000 0.408 198 S N 0.878 116.554 115.700 -0.041 0.000 2.359 198 S HA -0.192 4.280 4.470 0.003 0.000 0.224 198 S C 2.278 176.864 174.600 -0.024 0.000 1.035 198 S CA 1.382 59.565 58.200 -0.028 0.000 1.018 198 S CB -0.466 62.722 63.200 -0.020 0.000 0.876 198 S HN 0.561 nan 8.310 nan 0.000 0.448 199 A N 1.331 124.138 122.820 -0.021 0.000 1.908 199 A HA -0.074 4.248 4.320 0.003 0.000 0.218 199 A C 2.129 179.702 177.584 -0.019 0.000 1.181 199 A CA 1.467 53.494 52.037 -0.017 0.000 0.627 199 A CB -0.668 18.325 19.000 -0.013 0.000 0.818 199 A HN 0.415 nan 8.150 nan 0.000 0.445 200 L N -0.410 120.797 121.223 -0.028 0.000 2.072 200 L HA 0.053 4.395 4.340 0.003 0.000 0.205 200 L C 2.626 179.480 176.870 -0.027 0.000 1.079 200 L CA 2.038 56.861 54.840 -0.029 0.000 0.752 200 L CB -0.930 41.100 42.059 -0.049 0.000 0.906 200 L HN 0.326 nan 8.230 nan 0.000 0.436 201 A N -0.770 122.032 122.820 -0.030 0.000 1.902 201 A HA -0.270 4.052 4.320 0.003 0.000 0.217 201 A C 2.350 179.923 177.584 -0.018 0.000 1.181 201 A CA 1.902 53.924 52.037 -0.025 0.000 0.623 201 A CB -0.654 18.330 19.000 -0.026 0.000 0.818 201 A HN 0.625 nan 8.150 nan 0.000 0.443 202 E N -0.392 119.799 120.200 -0.016 0.000 2.230 202 E HA -0.127 4.225 4.350 0.003 0.000 0.192 202 E C 2.004 178.598 176.600 -0.010 0.000 0.987 202 E CA 0.928 57.321 56.400 -0.012 0.000 0.841 202 E CB -0.089 29.605 29.700 -0.010 0.000 0.783 202 E HN 0.629 nan 8.360 nan 0.000 0.481 203 K N 0.403 120.797 120.400 -0.010 0.000 2.026 203 K HA -0.106 4.216 4.320 0.003 0.000 0.208 203 K C 0.911 177.507 176.600 -0.007 0.000 1.048 203 K CA 1.449 57.732 56.287 -0.007 0.000 0.929 203 K CB 0.076 32.572 32.500 -0.007 0.000 0.713 203 K HN 0.079 nan 8.250 nan 0.000 0.439 204 N N 0.004 118.698 118.700 -0.010 0.000 2.279 204 N HA 0.074 4.816 4.740 0.003 0.000 0.226 204 N C 0.138 175.642 175.510 -0.010 0.000 1.126 204 N CA 0.740 53.784 53.050 -0.009 0.000 0.846 204 N CB 1.077 39.557 38.487 -0.012 0.000 1.050 204 N HN 0.450 nan 8.380 nan 0.000 0.502 205 G N 0.547 109.341 108.800 -0.009 0.000 2.296 205 G HA2 -0.285 3.677 3.960 0.003 0.000 0.282 205 G HA3 -0.285 3.677 3.960 0.003 0.000 0.282 205 G C 0.275 175.169 174.900 -0.010 0.000 1.014 205 G CA 0.875 45.970 45.100 -0.009 0.000 0.812 205 G HN 0.219 nan 8.290 nan 0.000 0.508 206 V N -0.428 119.478 119.914 -0.013 0.000 3.406 206 V HA 0.641 4.763 4.120 0.003 0.000 0.305 206 V C 0.599 176.684 176.094 -0.014 0.000 1.136 206 V CA -0.233 62.059 62.300 -0.013 0.000 1.011 206 V CB 1.577 33.390 31.823 -0.016 0.000 1.221 206 V HN 0.522 nan 8.190 nan 0.000 0.454 207 D N -0.801 119.590 120.400 -0.014 0.000 2.312 207 D HA 0.246 4.888 4.640 0.003 0.000 0.248 207 D C 0.762 177.052 176.300 -0.017 0.000 1.086 207 D CA -0.530 53.461 54.000 -0.014 0.000 0.948 207 D CB 0.880 41.673 40.800 -0.012 0.000 1.162 207 D HN 0.429 nan 8.370 nan 0.000 0.446 208 Q N -0.163 119.626 119.800 -0.018 0.000 2.217 208 Q HA -0.243 4.099 4.340 0.003 0.000 0.209 208 Q C 1.248 177.236 176.000 -0.020 0.000 0.988 208 Q CA 1.809 57.599 55.803 -0.022 0.000 0.878 208 Q CB -0.063 28.661 28.738 -0.023 0.000 0.909 208 Q HN 0.567 nan 8.270 nan 0.000 0.424 209 E N -1.464 118.728 120.200 -0.013 0.000 2.318 209 E HA -0.000 4.352 4.350 0.003 0.000 0.193 209 E C 1.740 178.338 176.600 -0.005 0.000 0.998 209 E CA 1.060 57.458 56.400 -0.003 0.000 0.859 209 E CB 0.055 29.755 29.700 0.000 0.000 0.812 209 E HN 0.358 nan 8.360 nan 0.000 0.492 210 T N 0.875 115.421 114.554 -0.014 0.000 2.896 210 T HA 0.034 4.386 4.350 0.003 0.000 0.263 210 T C 1.929 176.611 174.700 -0.031 0.000 1.050 210 T CA 1.041 63.129 62.100 -0.020 0.000 1.140 210 T CB 0.020 68.877 68.868 -0.019 0.000 0.877 210 T HN 0.214 nan 8.240 nan 0.000 0.457 211 A N 1.555 124.355 122.820 -0.034 0.000 1.930 211 A HA 0.227 4.549 4.320 0.003 0.000 0.217 211 A C 2.617 180.159 177.584 -0.070 0.000 1.175 211 A CA 1.665 53.672 52.037 -0.051 0.000 0.627 211 A CB -1.041 17.930 19.000 -0.048 0.000 0.815 211 A HN 0.477 nan 8.150 nan 0.000 0.443 212 A N 0.026 122.823 122.820 -0.039 0.000 1.883 212 A HA -0.196 4.126 4.320 0.003 0.000 0.217 212 A C 2.263 179.821 177.584 -0.042 0.000 1.186 212 A CA 1.626 53.666 52.037 0.004 0.000 0.624 212 A CB -0.495 18.559 19.000 0.089 0.000 0.822 212 A HN 0.548 nan 8.150 nan 0.000 0.444 213 R N -0.801 119.675 120.500 -0.040 0.000 2.092 213 R HA -0.130 4.212 4.340 0.003 0.000 0.231 213 R C 2.340 178.570 176.300 -0.117 0.000 1.119 213 R CA 1.418 57.471 56.100 -0.078 0.000 0.970 213 R CB -0.294 29.980 30.300 -0.043 0.000 0.864 213 R HN 0.814 nan 8.270 nan 0.000 0.440 214 E N 1.298 121.439 120.200 -0.098 0.000 2.028 214 E HA -0.198 4.154 4.350 0.003 0.000 0.191 214 E C 2.081 178.601 176.600 -0.133 0.000 0.988 214 E CA 0.892 57.234 56.400 -0.096 0.000 0.799 214 E CB -0.070 29.588 29.700 -0.069 0.000 0.755 214 E HN 0.259 nan 8.360 nan 0.000 0.447 215 L N 0.710 121.820 121.223 -0.187 0.000 2.127 215 L HA -0.180 4.162 4.340 0.003 0.000 0.211 215 L C 2.383 179.029 176.870 -0.373 0.000 1.089 215 L CA 0.959 55.625 54.840 -0.290 0.000 0.757 215 L CB -0.171 41.608 42.059 -0.467 0.000 0.899 215 L HN 0.249 nan 8.230 nan 0.000 0.434 216 L N -0.395 120.585 121.223 -0.404 0.000 2.044 216 L HA -0.127 4.215 4.340 0.003 0.000 0.205 216 L C 2.830 179.580 176.870 -0.201 0.000 1.075 216 L CA 2.038 56.637 54.840 -0.402 0.000 0.747 216 L CB -0.605 41.119 42.059 -0.559 0.000 0.903 216 L HN 0.553 nan 8.230 nan 0.000 0.435 217 S N -1.555 114.042 115.700 -0.171 0.000 2.423 217 S HA -0.216 4.256 4.470 0.003 0.000 0.231 217 S C 1.897 176.422 174.600 -0.126 0.000 1.014 217 S CA 1.027 59.149 58.200 -0.129 0.000 0.965 217 S CB -0.679 62.462 63.200 -0.099 0.000 0.785 217 S HN 0.628 nan 8.310 nan 0.000 0.495 218 E N 1.164 121.296 120.200 -0.113 0.000 2.153 218 E HA -0.173 4.179 4.350 0.003 0.000 0.194 218 E C 1.363 177.832 176.600 -0.218 0.000 0.988 218 E CA 1.031 57.368 56.400 -0.106 0.000 0.811 218 E CB 0.090 29.765 29.700 -0.041 0.000 0.746 218 E HN 0.426 nan 8.360 nan 0.000 0.466 219 K N -0.472 119.719 120.400 -0.349 0.000 2.462 219 K HA 0.107 4.429 4.320 0.003 0.000 0.201 219 K C 0.333 176.448 176.600 -0.809 0.000 1.268 219 K CA 0.056 55.787 56.287 -0.926 0.000 0.933 219 K CB 0.530 31.893 32.500 -1.895 0.000 1.162 219 K HN -0.013 nan 8.250 nan 0.000 0.527 220 Q N 1.949 121.523 119.800 -0.376 0.000 2.430 220 Q HA 0.174 4.516 4.340 0.003 0.000 0.245 220 Q C -2.160 173.774 176.000 -0.110 0.000 1.021 220 Q CA -1.990 53.716 55.803 -0.162 0.000 0.867 220 Q CB 1.788 30.508 28.738 -0.031 0.000 1.210 220 Q HN -0.159 nan 8.270 nan 0.000 0.487 221 P HA -0.229 nan 4.420 nan 0.000 0.215 221 P C 1.011 178.288 177.300 -0.038 0.000 1.157 221 P CA 1.600 64.671 63.100 -0.050 0.000 0.868 221 P CB 0.188 31.875 31.700 -0.022 0.000 0.788 222 S N -0.535 115.153 115.700 -0.020 0.000 2.493 222 S HA -0.137 4.335 4.470 0.003 0.000 0.243 222 S C 1.271 175.850 174.600 -0.034 0.000 0.991 222 S CA 0.697 58.889 58.200 -0.014 0.000 0.957 222 S CB -1.470 61.734 63.200 0.007 0.000 0.756 222 S HN 0.105 nan 8.310 nan 0.000 0.521 223 L N -0.805 120.377 121.223 -0.068 0.000 4.179 223 L HA -0.211 4.131 4.340 0.003 0.000 0.418 223 L C 0.021 176.817 176.870 -0.122 0.000 1.168 223 L CA 0.655 55.430 54.840 -0.109 0.000 0.972 223 L CB -1.732 40.280 42.059 -0.078 0.000 2.005 223 L HN 0.529 nan 8.230 nan 0.000 0.935 224 Q N -0.308 119.436 119.800 -0.094 0.000 2.323 224 Q HA 0.563 4.905 4.340 0.003 0.000 0.271 224 Q C -0.433 175.564 176.000 -0.004 0.000 1.048 224 Q CA -0.470 55.313 55.803 -0.034 0.000 0.792 224 Q CB 1.287 30.047 28.738 0.036 0.000 1.280 224 Q HN 0.086 nan 8.270 nan 0.000 0.441 225 F N 1.549 121.553 119.950 0.091 0.000 2.545 225 F HA 0.176 4.706 4.527 0.005 0.000 0.348 225 F C 0.586 176.458 175.800 0.120 0.000 1.163 225 F CA -0.009 58.071 58.000 0.133 0.000 1.331 225 F CB 0.494 39.558 39.000 0.106 0.000 1.138 225 F HN 0.241 nan 8.300 nan 0.000 0.602 226 V N 1.019 121.144 119.914 0.352 0.000 2.953 226 V HA 0.366 4.488 4.120 0.003 0.000 0.304 226 V C 0.241 176.456 176.094 0.202 0.000 1.073 226 V CA -0.535 61.899 62.300 0.223 0.000 1.064 226 V CB 1.584 33.520 31.823 0.188 0.000 1.047 226 V HN 0.892 nan 8.190 nan 0.000 0.478 227 T N 0.408 115.044 114.554 0.136 0.000 2.912 227 T HA 0.462 4.814 4.350 0.003 0.000 0.288 227 T C -2.239 172.510 174.700 0.082 0.000 1.030 227 T CA -2.106 60.056 62.100 0.103 0.000 1.020 227 T CB 2.149 71.066 68.868 0.082 0.000 1.056 227 T HN 0.354 nan 8.240 nan 0.000 0.480 228 P HA -0.105 nan 4.420 nan 0.000 0.217 228 P C 1.549 178.879 177.300 0.050 0.000 1.150 228 P CA 0.921 64.055 63.100 0.057 0.000 0.832 228 P CB 0.162 31.890 31.700 0.048 0.000 0.787 229 E N 0.281 120.510 120.200 0.048 0.000 2.051 229 E HA -0.226 4.126 4.350 0.003 0.000 0.192 229 E C 2.027 178.654 176.600 0.046 0.000 0.991 229 E CA 1.305 57.732 56.400 0.044 0.000 0.799 229 E CB -1.166 28.559 29.700 0.042 0.000 0.748 229 E HN 0.376 nan 8.360 nan 0.000 0.449 230 Q N 0.582 120.413 119.800 0.052 0.000 2.096 230 Q HA -0.063 4.279 4.340 0.003 0.000 0.204 230 Q C 2.535 178.567 176.000 0.052 0.000 0.982 230 Q CA 1.255 57.089 55.803 0.051 0.000 0.850 230 Q CB -0.186 28.587 28.738 0.059 0.000 0.901 230 Q HN 0.263 nan 8.270 nan 0.000 0.422 231 L N -0.631 120.625 121.223 0.056 0.000 2.141 231 L HA -0.107 4.235 4.340 0.003 0.000 0.209 231 L C 2.310 179.209 176.870 0.049 0.000 1.094 231 L CA 0.949 55.820 54.840 0.053 0.000 0.763 231 L CB -0.645 41.447 42.059 0.054 0.000 0.908 231 L HN 0.355 nan 8.230 nan 0.000 0.437 232 G N -0.278 108.549 108.800 0.045 0.000 2.402 232 G HA2 -0.170 3.792 3.960 0.003 0.000 0.216 232 G HA3 -0.170 3.792 3.960 0.003 0.000 0.216 232 G C 1.601 176.529 174.900 0.047 0.000 1.162 232 G CA 0.663 45.786 45.100 0.038 0.000 0.777 232 G HN 0.465 nan 8.290 nan 0.000 0.539 233 G N 0.287 109.117 108.800 0.051 0.000 2.442 233 G HA2 -0.154 3.808 3.960 0.003 0.000 0.219 233 G HA3 -0.154 3.808 3.960 0.003 0.000 0.219 233 G C 1.829 176.787 174.900 0.097 0.000 1.141 233 G CA 1.754 46.891 45.100 0.062 0.000 0.763 233 G HN 0.387 nan 8.290 nan 0.000 0.554 234 T N 1.552 116.160 114.554 0.091 0.000 2.777 234 T HA 0.074 4.426 4.350 0.003 0.000 0.266 234 T C 2.827 177.610 174.700 0.140 0.000 1.040 234 T CA 1.366 63.545 62.100 0.131 0.000 1.141 234 T CB -0.328 68.595 68.868 0.091 0.000 0.868 234 T HN 0.365 nan 8.240 nan 0.000 0.444 235 A N 1.033 123.902 122.820 0.082 0.000 1.902 235 A HA -0.043 4.279 4.320 0.003 0.000 0.217 235 A C 2.574 180.186 177.584 0.048 0.000 1.181 235 A CA 1.261 53.328 52.037 0.050 0.000 0.623 235 A CB -1.016 18.003 19.000 0.031 0.000 0.818 235 A HN 0.349 nan 8.150 nan 0.000 0.443 236 V N -1.023 118.932 119.914 0.068 0.000 2.343 236 V HA -0.234 3.888 4.120 0.003 0.000 0.247 236 V C 2.271 178.420 176.094 0.091 0.000 1.051 236 V CA 2.111 64.450 62.300 0.065 0.000 1.036 236 V CB -0.955 30.908 31.823 0.067 0.000 0.654 236 V HN 0.657 nan 8.190 nan 0.000 0.451 237 F N 0.766 120.722 119.950 0.011 0.000 2.069 237 F HA -0.187 4.342 4.527 0.003 0.000 0.298 237 F C 2.044 177.852 175.800 0.014 0.000 1.113 237 F CA 1.678 59.686 58.000 0.012 0.000 1.214 237 F CB -0.533 38.472 39.000 0.009 0.000 0.978 237 F HN 0.038 nan 8.300 nan 0.000 0.474 238 L N 0.034 121.102 121.223 -0.258 0.000 2.187 238 L HA -0.215 4.127 4.340 0.003 0.000 0.213 238 L C 2.679 179.393 176.870 -0.260 0.000 1.100 238 L CA 1.108 55.739 54.840 -0.349 0.000 0.765 238 L CB -1.169 40.821 42.059 -0.115 0.000 0.904 238 L HN 0.317 nan 8.230 nan 0.000 0.437 239 A N -0.961 121.776 122.820 -0.138 0.000 2.016 239 A HA -0.011 4.311 4.320 0.003 0.000 0.217 239 A C 1.625 179.189 177.584 -0.034 0.000 1.162 239 A CA 0.382 52.389 52.037 -0.050 0.000 0.662 239 A CB -0.237 18.769 19.000 0.009 0.000 0.812 239 A HN 0.336 nan 8.150 nan 0.000 0.450 240 S N 0.560 116.197 115.700 -0.105 0.000 2.589 240 S HA 0.008 4.480 4.470 0.003 0.000 0.256 240 S C 0.608 175.167 174.600 -0.068 0.000 1.383 240 S CA 0.224 58.384 58.200 -0.067 0.000 0.983 240 S CB 0.196 63.366 63.200 -0.049 0.000 0.908 240 S HN 0.519 nan 8.310 nan 0.000 0.572 241 D N 0.690 121.082 120.400 -0.013 0.000 2.289 241 D HA 0.057 4.699 4.640 0.003 0.000 0.207 241 D C 1.807 178.098 176.300 -0.015 0.000 0.966 241 D CA 0.702 54.706 54.000 0.007 0.000 0.868 241 D CB -0.202 40.613 40.800 0.025 0.000 0.943 241 D HN 0.510 nan 8.370 nan 0.000 0.514 242 A N 1.067 123.880 122.820 -0.012 0.000 2.067 242 A HA 0.077 4.399 4.320 0.003 0.000 0.219 242 A C 1.994 179.546 177.584 -0.053 0.000 1.158 242 A CA 1.354 53.422 52.037 0.052 0.000 0.661 242 A CB -0.092 19.066 19.000 0.262 0.000 0.801 242 A HN 0.188 nan 8.150 nan 0.000 0.452 243 A N -0.949 121.694 122.820 -0.296 0.000 2.507 243 A HA 0.628 4.950 4.320 0.003 0.000 0.270 243 A C 1.773 179.246 177.584 -0.185 0.000 1.318 243 A CA 0.790 52.609 52.037 -0.363 0.000 0.924 243 A CB -0.591 17.948 19.000 -0.768 0.000 1.061 243 A HN 0.760 nan 8.150 nan 0.000 0.516 244 A N -0.569 122.191 122.820 -0.100 0.000 1.978 244 A HA -0.129 4.193 4.320 0.003 0.000 0.220 244 A C 1.681 179.231 177.584 -0.056 0.000 1.170 244 A CA 1.270 53.272 52.037 -0.057 0.000 0.636 244 A CB -0.114 18.881 19.000 -0.009 0.000 0.810 244 A HN 0.394 nan 8.150 nan 0.000 0.448 245 Q N -0.701 119.073 119.800 -0.043 0.000 2.189 245 Q HA 0.374 4.716 4.340 0.003 0.000 0.221 245 Q C -0.676 175.305 176.000 -0.032 0.000 0.848 245 Q CA 0.157 55.941 55.803 -0.031 0.000 1.007 245 Q CB 0.390 29.121 28.738 -0.011 0.000 1.116 245 Q HN 0.651 nan 8.270 nan 0.000 0.481 246 I N 0.938 121.475 120.570 -0.055 0.000 2.337 246 I HA 0.253 4.425 4.170 0.003 0.000 0.285 246 I C -0.158 175.919 176.117 -0.066 0.000 1.041 246 I CA -0.193 61.081 61.300 -0.044 0.000 1.199 246 I CB 1.443 39.415 38.000 -0.048 0.000 1.370 246 I HN -0.198 nan 8.210 nan 0.000 0.470 247 T N 3.268 117.789 114.554 -0.054 0.000 2.923 247 T HA 0.538 4.890 4.350 0.003 0.000 0.311 247 T C 0.410 175.076 174.700 -0.056 0.000 1.183 247 T CA 0.293 62.353 62.100 -0.066 0.000 1.020 247 T CB 1.557 70.380 68.868 -0.075 0.000 1.165 247 T HN 0.879 nan 8.240 nan 0.000 0.482 248 G N 2.269 111.032 108.800 -0.063 0.000 2.249 248 G HA2 -0.160 3.802 3.960 0.003 0.000 0.273 248 G HA3 -0.160 3.802 3.960 0.003 0.000 0.273 248 G C 0.189 175.061 174.900 -0.047 0.000 1.036 248 G CA 0.810 45.874 45.100 -0.061 0.000 0.824 248 G HN 1.031 nan 8.290 nan 0.000 0.504 249 T N -1.019 113.511 114.554 -0.040 0.000 2.864 249 T HA 0.815 5.167 4.350 0.003 0.000 0.289 249 T C 0.271 174.951 174.700 -0.033 0.000 1.082 249 T CA 0.626 62.707 62.100 -0.032 0.000 1.009 249 T CB 1.649 70.506 68.868 -0.019 0.000 1.234 249 T HN 1.003 nan 8.240 nan 0.000 0.526 250 T N -0.366 114.168 114.554 -0.033 0.000 2.888 250 T HA 0.734 5.086 4.350 0.003 0.000 0.284 250 T C -0.950 173.736 174.700 -0.023 0.000 1.017 250 T CA -0.664 61.412 62.100 -0.040 0.000 1.022 250 T CB 1.343 70.171 68.868 -0.067 0.000 1.013 250 T HN 0.344 nan 8.240 nan 0.000 0.465 251 V N 2.779 122.682 119.914 -0.018 0.000 2.325 251 V HA 0.383 4.505 4.120 0.003 0.000 0.280 251 V C 0.078 176.161 176.094 -0.018 0.000 1.016 251 V CA -0.789 61.513 62.300 0.002 0.000 0.818 251 V CB 1.297 33.143 31.823 0.039 0.000 1.019 251 V HN 1.086 nan 8.190 nan 0.000 0.434 252 S N 3.829 119.513 115.700 -0.028 0.000 2.474 252 S HA 0.371 4.843 4.470 0.003 0.000 0.276 252 S C 0.201 174.792 174.600 -0.015 0.000 1.227 252 S CA -0.338 57.835 58.200 -0.044 0.000 1.050 252 S CB 1.180 64.348 63.200 -0.055 0.000 0.939 252 S HN 0.488 nan 8.310 nan 0.000 0.490 253 V N 3.931 123.838 119.914 -0.013 0.000 2.326 253 V HA 0.226 4.348 4.120 0.003 0.000 0.254 253 V C -0.164 175.951 176.094 0.036 0.000 1.022 253 V CA -0.586 61.725 62.300 0.019 0.000 1.074 253 V CB 0.099 31.940 31.823 0.029 0.000 1.305 253 V HN 0.934 nan 8.190 nan 0.000 0.506 254 D N 0.293 120.721 120.400 0.047 0.000 2.535 254 D HA 0.216 4.858 4.640 0.003 0.000 0.229 254 D C 1.359 177.756 176.300 0.161 0.000 1.238 254 D CA 0.178 54.248 54.000 0.117 0.000 0.824 254 D CB 0.484 41.335 40.800 0.086 0.000 1.045 254 D HN 0.446 nan 8.370 nan 0.000 0.500 255 G N 0.408 109.268 108.800 0.100 0.000 2.366 255 G HA2 0.013 3.975 3.960 0.003 0.000 0.299 255 G HA3 0.013 3.975 3.960 0.003 0.000 0.299 255 G C 1.223 176.166 174.900 0.073 0.000 1.020 255 G CA 0.504 45.649 45.100 0.076 0.000 1.026 255 G HN 1.403 nan 8.290 nan 0.000 0.512 256 G N -1.961 106.888 108.800 0.082 0.000 2.176 256 G HA2 -0.350 3.612 3.960 0.003 0.000 0.253 256 G HA3 -0.350 3.612 3.960 0.003 0.000 0.253 256 G C 1.305 176.283 174.900 0.129 0.000 0.979 256 G CA 0.936 46.082 45.100 0.077 0.000 0.641 256 G HN 1.217 nan 8.290 nan 0.000 0.530 257 W N 2.129 123.397 121.300 -0.054 0.000 2.315 257 W HA -0.189 4.477 4.660 0.010 0.000 0.323 257 W C 2.355 178.834 176.519 -0.066 0.000 1.233 257 W CA 3.407 60.705 57.345 -0.079 0.000 1.267 257 W CB -1.086 28.286 29.460 -0.146 0.000 1.160 257 W HN 0.642 nan 8.180 nan 0.000 0.474 258 T N -1.573 113.141 114.554 0.268 0.000 3.148 258 T HA 0.325 4.677 4.350 0.003 0.000 0.253 258 T C 1.738 176.493 174.700 0.092 0.000 1.134 258 T CA 0.769 62.949 62.100 0.134 0.000 1.051 258 T CB -0.258 68.607 68.868 -0.005 0.000 0.959 258 T HN 0.089 nan 8.240 nan 0.000 0.525 259 A N 2.171 125.044 122.820 0.089 0.000 2.016 259 A HA 0.219 4.541 4.320 0.003 0.000 0.217 259 A C 1.567 179.181 177.584 0.050 0.000 1.162 259 A CA 0.121 52.191 52.037 0.054 0.000 0.662 259 A CB -0.229 18.797 19.000 0.043 0.000 0.812 259 A HN 0.761 nan 8.150 nan 0.000 0.450 260 R N 0.000 120.536 120.500 0.060 0.000 2.786 260 R HA 0.000 4.342 4.340 0.003 0.000 0.208 260 R CA 0.000 56.126 56.100 0.044 0.000 0.921 260 R CB 0.000 30.314 30.300 0.023 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535