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 3hbn_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVLFRSDSSS QIGFGHIKRD LVLAKQYSDV SFACLPLEGS LIDEIPYPVY DATA SEQUENCE ELSSESIYEL INLIKEEKFE LLIIDHYGIS VDDEKLIKLE TGVKILSFDD DATA SEQUENCE EIKPHHCDIL LNVNAYAKAS DYEGLVPFKC EVRCGFSYAL IREEFYQEAK DATA SEQUENCE ENRKKKYDFF ICXGGTDIKN LSLQIASELP KTKIISIATS SSNPNLKKLQ DATA SEQUENCE KFAKLHNNIR LFIDHENIAK LXNESNKLII SASSLVNEAL LLKANFKAIC DATA SEQUENCE YVKNQESTAT WLAKKGYEVE YKYLEHHHHH H 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.698 176.600 0.164 0.000 0.988 2 K CA 0.000 56.348 56.287 0.101 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 V N 4.387 124.368 119.914 0.112 0.000 2.555 3 V HA 0.571 4.695 4.120 0.006 0.000 0.302 3 V C -0.764 175.184 176.094 -0.243 0.000 1.038 3 V CA -0.933 61.268 62.300 -0.164 0.000 0.887 3 V CB 1.498 33.031 31.823 -0.484 0.000 0.991 3 V HN 0.640 nan 8.190 nan 0.000 0.434 4 L N 4.704 125.561 121.223 -0.610 0.000 2.341 4 L HA 0.680 5.023 4.340 0.006 0.000 0.278 4 L C -1.115 175.331 176.870 -0.707 0.000 1.005 4 L CA 0.004 54.331 54.840 -0.855 0.000 0.818 4 L CB 1.351 42.496 42.059 -1.523 0.000 1.259 4 L HN 0.454 nan 8.230 nan 0.000 0.418 5 F N 3.927 123.430 119.950 -0.744 0.000 2.410 5 F HA 0.553 5.084 4.527 0.007 0.000 0.349 5 F C 0.351 175.878 175.800 -0.455 0.000 1.117 5 F CA -0.340 57.225 58.000 -0.725 0.000 1.104 5 F CB 1.109 39.258 39.000 -1.418 0.000 1.122 5 F HN 0.408 nan 8.300 nan 0.000 0.483 6 R N 2.677 123.098 120.500 -0.133 0.000 2.215 6 R HA 0.598 4.942 4.340 0.006 0.000 0.337 6 R C -1.151 175.191 176.300 0.070 0.000 1.010 6 R CA -0.155 55.926 56.100 -0.032 0.000 0.871 6 R CB 0.975 31.227 30.300 -0.080 0.000 1.134 6 R HN 0.580 nan 8.270 nan 0.000 0.477 7 S N 2.842 118.628 115.700 0.144 0.000 2.542 7 S HA 0.449 4.923 4.470 0.006 0.000 0.276 7 S C -1.903 172.759 174.600 0.103 0.000 1.148 7 S CA -0.853 57.408 58.200 0.102 0.000 0.886 7 S CB 0.966 64.234 63.200 0.114 0.000 1.109 7 S HN 0.607 nan 8.310 nan 0.000 0.458 8 D N 1.719 122.073 120.400 -0.076 0.000 2.350 8 D HA 0.747 5.391 4.640 0.006 0.000 0.238 8 D C -0.695 175.563 176.300 -0.070 0.000 0.989 8 D CA -0.136 53.835 54.000 -0.049 0.000 0.921 8 D CB 2.058 42.838 40.800 -0.034 0.000 1.297 8 D HN 0.605 nan 8.370 nan 0.000 0.490 9 S N -0.786 114.916 115.700 0.004 0.000 2.564 9 S HA 0.861 5.335 4.470 0.006 0.000 0.274 9 S C -0.681 173.981 174.600 0.104 0.000 1.124 9 S CA -0.608 57.635 58.200 0.073 0.000 0.869 9 S CB 1.892 65.120 63.200 0.047 0.000 1.105 9 S HN 0.558 nan 8.310 nan 0.000 0.472 10 S N 0.427 116.230 115.700 0.171 0.000 2.643 10 S HA 0.508 4.982 4.470 0.006 0.000 0.266 10 S C 0.536 175.212 174.600 0.126 0.000 1.130 10 S CA -0.259 58.029 58.200 0.146 0.000 0.817 10 S CB 0.425 63.676 63.200 0.085 0.000 1.107 10 S HN 0.667 nan 8.310 nan 0.000 0.471 11 S N 0.768 116.517 115.700 0.082 0.000 2.374 11 S HA -0.158 4.316 4.470 0.006 0.000 0.227 11 S C 1.827 176.424 174.600 -0.005 0.000 1.037 11 S CA 1.738 59.944 58.200 0.009 0.000 1.024 11 S CB -0.501 62.713 63.200 0.023 0.000 0.861 11 S HN 0.639 nan 8.310 nan 0.000 0.456 12 Q N 0.335 120.156 119.800 0.034 0.000 2.083 12 Q HA 0.153 4.496 4.340 0.006 0.000 0.198 12 Q C 2.235 178.262 176.000 0.046 0.000 0.969 12 Q CA 0.903 56.733 55.803 0.045 0.000 0.838 12 Q CB -0.359 28.417 28.738 0.064 0.000 0.900 12 Q HN 0.546 nan 8.270 nan 0.000 0.436 13 I N -0.240 120.363 120.570 0.054 0.000 2.500 13 I HA -0.058 4.116 4.170 0.006 0.000 0.252 13 I C 1.179 177.339 176.117 0.072 0.000 1.142 13 I CA 0.796 62.137 61.300 0.069 0.000 1.451 13 I CB -0.125 37.895 38.000 0.032 0.000 1.093 13 I HN 0.236 nan 8.210 nan 0.000 0.430 14 G N 0.158 108.977 108.800 0.031 0.000 2.685 14 G HA2 -0.231 3.733 3.960 0.006 0.000 0.387 14 G HA3 -0.231 3.733 3.960 0.006 0.000 0.387 14 G C -0.177 174.850 174.900 0.212 0.000 1.324 14 G CA -0.509 44.570 45.100 -0.035 0.000 0.878 14 G HN -0.025 nan 8.290 nan 0.000 0.527 15 F N 1.524 121.434 119.950 -0.067 0.000 2.720 15 F HA 0.296 4.824 4.527 0.003 0.000 0.301 15 F C 2.577 178.319 175.800 -0.096 0.000 1.103 15 F CA 0.821 58.783 58.000 -0.062 0.000 1.291 15 F CB -0.308 38.660 39.000 -0.053 0.000 1.086 15 F HN 0.720 nan 8.300 nan 0.000 0.592 16 G N 0.339 109.150 108.800 0.019 0.000 2.440 16 G HA2 -0.234 3.730 3.960 0.006 0.000 0.218 16 G HA3 -0.234 3.730 3.960 0.006 0.000 0.218 16 G C 1.616 176.380 174.900 -0.225 0.000 1.154 16 G CA 0.972 45.987 45.100 -0.142 0.000 0.767 16 G HN 0.345 nan 8.290 nan 0.000 0.552 17 H N 0.291 119.268 119.070 -0.154 0.000 2.293 17 H HA -0.015 4.544 4.556 0.006 0.000 0.300 17 H C 2.764 177.977 175.328 -0.192 0.000 1.082 17 H CA 1.160 57.049 56.048 -0.265 0.000 1.308 17 H CB -0.201 29.367 29.762 -0.323 0.000 1.375 17 H HN 0.183 nan 8.280 nan 0.000 0.495 18 I N 1.513 122.092 120.570 0.015 0.000 2.226 18 I HA -0.213 3.961 4.170 0.006 0.000 0.245 18 I C 2.298 178.364 176.117 -0.084 0.000 1.100 18 I CA 1.031 62.306 61.300 -0.041 0.000 1.374 18 I CB -0.583 37.347 38.000 -0.117 0.000 1.057 18 I HN 0.170 nan 8.210 nan 0.000 0.413 19 K N 0.979 121.334 120.400 -0.075 0.000 2.026 19 K HA -0.175 4.149 4.320 0.006 0.000 0.208 19 K C 2.047 178.633 176.600 -0.024 0.000 1.048 19 K CA 1.355 57.610 56.287 -0.052 0.000 0.929 19 K CB -0.454 32.042 32.500 -0.006 0.000 0.713 19 K HN 0.510 nan 8.250 nan 0.000 0.439 20 R N 0.924 121.401 120.500 -0.039 0.000 2.115 20 R HA -0.078 4.266 4.340 0.006 0.000 0.226 20 R C 1.204 177.537 176.300 0.054 0.000 1.100 20 R CA 1.483 57.588 56.100 0.007 0.000 0.980 20 R CB -0.381 29.916 30.300 -0.004 0.000 0.875 20 R HN -0.007 nan 8.270 nan 0.000 0.445 21 D N 1.598 121.986 120.400 -0.020 0.000 2.144 21 D HA -0.111 4.532 4.640 0.006 0.000 0.199 21 D C 2.113 178.359 176.300 -0.090 0.000 0.984 21 D CA 1.073 55.065 54.000 -0.013 0.000 0.834 21 D CB -0.172 40.588 40.800 -0.066 0.000 0.955 21 D HN 0.254 nan 8.370 nan 0.000 0.465 22 L N 0.243 121.450 121.223 -0.027 0.000 2.141 22 L HA -0.122 4.222 4.340 0.006 0.000 0.209 22 L C 2.406 179.328 176.870 0.088 0.000 1.094 22 L CA 0.416 55.269 54.840 0.021 0.000 0.763 22 L CB -0.172 41.871 42.059 -0.028 0.000 0.908 22 L HN -0.043 nan 8.230 nan 0.000 0.437 23 V N -0.381 119.589 119.914 0.093 0.000 2.323 23 V HA -0.264 3.860 4.120 0.006 0.000 0.244 23 V C 2.328 178.519 176.094 0.161 0.000 1.041 23 V CA 1.381 63.754 62.300 0.122 0.000 1.025 23 V CB -0.399 31.494 31.823 0.118 0.000 0.656 23 V HN 0.293 nan 8.190 nan 0.000 0.451 24 L N 1.227 122.587 121.223 0.228 0.000 2.079 24 L HA -0.121 4.223 4.340 0.006 0.000 0.210 24 L C 2.444 179.567 176.870 0.421 0.000 1.081 24 L CA 2.291 57.337 54.840 0.343 0.000 0.752 24 L CB -1.021 41.363 42.059 0.542 0.000 0.896 24 L HN 0.250 nan 8.230 nan 0.000 0.433 25 A N -0.876 122.142 122.820 0.331 0.000 2.024 25 A HA -0.248 4.075 4.320 0.006 0.000 0.220 25 A C 2.245 180.003 177.584 0.291 0.000 1.164 25 A CA 1.826 54.039 52.037 0.294 0.000 0.643 25 A CB -0.576 18.363 19.000 -0.101 0.000 0.806 25 A HN 0.546 nan 8.150 nan 0.000 0.451 26 K N -0.457 120.078 120.400 0.224 0.000 2.442 26 K HA -0.067 4.257 4.320 0.006 0.000 0.198 26 K C 1.556 178.198 176.600 0.069 0.000 1.042 26 K CA 0.746 57.132 56.287 0.164 0.000 0.958 26 K CB 0.022 32.592 32.500 0.117 0.000 0.766 26 K HN 0.443 nan 8.250 nan 0.000 0.474 27 Q N -0.502 119.300 119.800 0.005 0.000 2.435 27 Q HA 0.001 4.345 4.340 0.006 0.000 0.207 27 Q C -0.167 175.545 176.000 -0.480 0.000 0.956 27 Q CA 0.949 56.578 55.803 -0.290 0.000 0.917 27 Q CB 0.235 28.681 28.738 -0.486 0.000 0.997 27 Q HN 0.295 nan 8.270 nan 0.000 0.497 28 Y N -0.950 119.402 120.300 0.086 0.000 2.536 28 Y HA 0.167 4.721 4.550 0.006 0.000 0.347 28 Y C 1.232 177.188 175.900 0.094 0.000 1.000 28 Y CA -0.598 57.545 58.100 0.071 0.000 1.051 28 Y CB 1.638 40.134 38.460 0.060 0.000 1.259 28 Y HN -0.118 nan 8.280 nan 0.000 0.468 29 S N -1.299 114.548 115.700 0.244 0.000 2.483 29 S HA 0.037 4.511 4.470 0.006 0.000 0.221 29 S C 0.106 174.825 174.600 0.199 0.000 1.030 29 S CA 0.414 58.727 58.200 0.188 0.000 0.925 29 S CB 0.234 63.511 63.200 0.128 0.000 0.795 29 S HN 0.627 nan 8.310 nan 0.000 0.511 30 D N 1.760 122.275 120.400 0.192 0.000 2.458 30 D HA 0.466 5.110 4.640 0.006 0.000 0.258 30 D C -1.311 175.098 176.300 0.182 0.000 1.134 30 D CA -0.341 53.765 54.000 0.177 0.000 0.915 30 D CB 1.159 42.040 40.800 0.134 0.000 1.028 30 D HN 0.064 nan 8.370 nan 0.000 0.508 31 V N 2.052 122.077 119.914 0.186 0.000 2.513 31 V HA 0.618 4.741 4.120 0.006 0.000 0.299 31 V C 0.171 176.376 176.094 0.185 0.000 1.035 31 V CA -0.535 61.807 62.300 0.071 0.000 0.889 31 V CB 1.924 33.585 31.823 -0.271 0.000 0.988 31 V HN 0.435 nan 8.190 nan 0.000 0.440 32 S N 3.130 118.952 115.700 0.204 0.000 2.599 32 S HA 0.802 5.276 4.470 0.006 0.000 0.287 32 S C -1.130 173.593 174.600 0.205 0.000 1.105 32 S CA -0.459 57.945 58.200 0.340 0.000 0.899 32 S CB 1.827 65.360 63.200 0.555 0.000 1.100 32 S HN 0.448 nan 8.310 nan 0.000 0.482 33 F N 0.853 120.896 119.950 0.155 0.000 2.546 33 F HA 0.718 5.250 4.527 0.008 0.000 0.320 33 F C 0.191 176.086 175.800 0.159 0.000 1.076 33 F CA -0.778 57.292 58.000 0.117 0.000 0.928 33 F CB 1.667 40.700 39.000 0.056 0.000 1.189 33 F HN 0.643 nan 8.300 nan 0.000 0.465 34 A N 2.285 125.242 122.820 0.228 0.000 2.311 34 A HA 0.738 5.061 4.320 0.006 0.000 0.306 34 A C -1.400 176.289 177.584 0.174 0.000 1.189 34 A CA -0.449 51.704 52.037 0.194 0.000 0.791 34 A CB 0.407 19.438 19.000 0.052 0.000 1.172 34 A HN 0.811 nan 8.150 nan 0.000 0.481 35 C N 2.168 121.569 119.300 0.169 0.000 2.797 35 C HA 0.597 5.061 4.460 0.006 0.000 0.306 35 C C 0.004 175.055 174.990 0.102 0.000 1.207 35 C CA -0.756 58.344 59.018 0.136 0.000 1.507 35 C CB 1.183 28.994 27.740 0.120 0.000 2.028 35 C HN 0.851 nan 8.230 nan 0.000 0.475 36 L N 4.257 125.536 121.223 0.093 0.000 2.349 36 L HA 0.344 4.688 4.340 0.006 0.000 0.275 36 L C -1.932 174.975 176.870 0.062 0.000 1.115 36 L CA -1.107 53.778 54.840 0.075 0.000 0.820 36 L CB 0.714 42.821 42.059 0.079 0.000 1.135 36 L HN 0.447 nan 8.230 nan 0.000 0.445 37 P HA 0.261 nan 4.420 nan 0.000 0.276 37 P C -1.063 176.263 177.300 0.044 0.000 1.253 37 P CA 0.098 63.223 63.100 0.041 0.000 0.766 37 P CB 0.659 32.380 31.700 0.035 0.000 0.845 38 L N 1.463 122.711 121.223 0.043 0.000 2.393 38 L HA 0.415 4.758 4.340 0.006 0.000 0.260 38 L C 0.411 177.311 176.870 0.050 0.000 1.002 38 L CA -1.315 53.555 54.840 0.050 0.000 0.818 38 L CB 2.112 44.205 42.059 0.058 0.000 1.369 38 L HN 0.195 nan 8.230 nan 0.000 0.412 39 E N 1.125 121.356 120.200 0.051 0.000 2.417 39 E HA 0.321 4.675 4.350 0.006 0.000 0.261 39 E C 0.931 177.573 176.600 0.070 0.000 1.000 39 E CA 1.322 57.753 56.400 0.052 0.000 0.919 39 E CB 0.471 30.199 29.700 0.047 0.000 0.955 39 E HN 0.697 nan 8.360 nan 0.000 0.455 40 G N 3.278 112.124 108.800 0.078 0.000 2.159 40 G HA2 -0.317 3.647 3.960 0.006 0.000 0.256 40 G HA3 -0.317 3.647 3.960 0.006 0.000 0.256 40 G C 0.334 175.341 174.900 0.178 0.000 0.977 40 G CA 0.484 45.659 45.100 0.126 0.000 0.652 40 G HN 1.075 nan 8.290 nan 0.000 0.531 41 S N -0.769 114.989 115.700 0.096 0.000 2.580 41 S HA 0.490 4.964 4.470 0.006 0.000 0.266 41 S C 1.235 175.797 174.600 -0.063 0.000 1.354 41 S CA 0.164 58.391 58.200 0.045 0.000 1.008 41 S CB 0.983 64.190 63.200 0.013 0.000 0.898 41 S HN 0.641 nan 8.310 nan 0.000 0.555 42 L N 1.619 122.727 121.223 -0.192 0.000 2.685 42 L HA 0.289 4.633 4.340 0.006 0.000 0.233 42 L C 1.567 178.299 176.870 -0.229 0.000 1.173 42 L CA -0.108 54.544 54.840 -0.314 0.000 0.961 42 L CB -0.538 41.213 42.059 -0.512 0.000 1.217 42 L HN 0.741 nan 8.230 nan 0.000 0.478 43 I N 0.288 120.768 120.570 -0.150 0.000 2.194 43 I HA -0.322 3.852 4.170 0.006 0.000 0.246 43 I C 1.637 177.669 176.117 -0.143 0.000 1.093 43 I CA 1.348 62.568 61.300 -0.134 0.000 1.355 43 I CB -0.149 37.810 38.000 -0.069 0.000 1.046 43 I HN 0.369 nan 8.210 nan 0.000 0.413 44 D N 0.500 120.826 120.400 -0.122 0.000 2.350 44 D HA -0.110 4.534 4.640 0.006 0.000 0.216 44 D C 1.784 177.999 176.300 -0.141 0.000 0.968 44 D CA 0.769 54.701 54.000 -0.112 0.000 0.894 44 D CB -0.129 40.622 40.800 -0.082 0.000 0.909 44 D HN 0.382 nan 8.370 nan 0.000 0.520 45 E N -0.122 119.967 120.200 -0.184 0.000 2.474 45 E HA 0.136 4.490 4.350 0.006 0.000 0.195 45 E C 0.617 177.073 176.600 -0.240 0.000 1.039 45 E CA -0.136 56.144 56.400 -0.202 0.000 0.881 45 E CB 0.881 30.445 29.700 -0.227 0.000 0.970 45 E HN 0.356 nan 8.360 nan 0.000 0.486 46 I N 4.278 124.685 120.570 -0.272 0.000 2.308 46 I HA 0.079 4.253 4.170 0.006 0.000 0.293 46 I C -1.755 174.197 176.117 -0.277 0.000 1.078 46 I CA -1.520 59.576 61.300 -0.341 0.000 1.292 46 I CB 0.984 38.687 38.000 -0.496 0.000 1.423 46 I HN -0.251 nan 8.210 nan 0.000 0.493 47 P HA 0.185 nan 4.420 nan 0.000 0.228 47 P C -1.158 175.758 177.300 -0.641 0.000 1.764 47 P CA 0.129 62.950 63.100 -0.465 0.000 0.929 47 P CB -0.239 31.156 31.700 -0.509 0.000 1.675 48 Y N -0.755 119.510 120.300 -0.058 0.000 2.609 48 Y HA 0.461 5.014 4.550 0.006 0.000 0.342 48 Y C -2.179 173.735 175.900 0.023 0.000 1.058 48 Y CA -2.991 55.135 58.100 0.042 0.000 1.055 48 Y CB 0.248 38.818 38.460 0.182 0.000 1.292 48 Y HN -0.188 nan 8.280 nan 0.000 0.476 49 P HA 0.069 nan 4.420 nan 0.000 0.261 49 P C -1.058 176.272 177.300 0.050 0.000 1.183 49 P CA 0.228 63.352 63.100 0.039 0.000 0.761 49 P CB 0.324 32.038 31.700 0.023 0.000 0.785 50 V N 5.724 125.598 119.914 -0.067 0.000 2.350 50 V HA 0.205 4.328 4.120 0.006 0.000 0.285 50 V C -0.398 175.637 176.094 -0.098 0.000 1.014 50 V CA -0.630 61.679 62.300 0.016 0.000 0.831 50 V CB 0.211 32.045 31.823 0.018 0.000 1.000 50 V HN 0.384 nan 8.190 nan 0.000 0.433 51 Y N 2.616 122.996 120.300 0.133 0.000 2.436 51 Y HA 0.214 4.768 4.550 0.007 0.000 0.336 51 Y C 0.880 176.827 175.900 0.080 0.000 1.049 51 Y CA 0.010 58.172 58.100 0.103 0.000 1.294 51 Y CB 0.568 39.093 38.460 0.109 0.000 1.179 51 Y HN 0.629 nan 8.280 nan 0.000 0.520 52 E N 4.724 125.026 120.200 0.170 0.000 2.105 52 E HA 0.265 4.619 4.350 0.006 0.000 0.285 52 E C -1.165 175.509 176.600 0.123 0.000 1.055 52 E CA -0.459 56.012 56.400 0.118 0.000 0.843 52 E CB 0.427 30.171 29.700 0.072 0.000 1.067 52 E HN 0.623 nan 8.360 nan 0.000 0.398 53 L N 3.898 125.185 121.223 0.106 0.000 2.367 53 L HA 0.102 4.446 4.340 0.006 0.000 0.275 53 L C 1.207 178.116 176.870 0.064 0.000 1.129 53 L CA -0.207 54.682 54.840 0.081 0.000 0.839 53 L CB 1.338 43.435 42.059 0.063 0.000 1.133 53 L HN 0.603 nan 8.230 nan 0.000 0.453 54 S N 0.179 115.913 115.700 0.057 0.000 2.478 54 S HA 0.026 4.500 4.470 0.006 0.000 0.222 54 S C 0.524 175.149 174.600 0.041 0.000 1.008 54 S CA 0.396 58.624 58.200 0.047 0.000 0.928 54 S CB 0.116 63.343 63.200 0.045 0.000 0.781 54 S HN 0.840 nan 8.310 nan 0.000 0.518 55 S N 0.069 115.792 115.700 0.038 0.000 2.638 55 S HA 0.440 4.914 4.470 0.006 0.000 0.274 55 S C -0.392 174.222 174.600 0.022 0.000 1.157 55 S CA -0.902 57.317 58.200 0.032 0.000 0.826 55 S CB 1.233 64.453 63.200 0.033 0.000 1.139 55 S HN 0.081 nan 8.310 nan 0.000 0.474 56 E N 0.755 120.965 120.200 0.016 0.000 2.502 56 E HA 0.104 4.458 4.350 0.006 0.000 0.194 56 E C 0.201 176.791 176.600 -0.017 0.000 1.062 56 E CA 0.054 56.449 56.400 -0.008 0.000 0.867 56 E CB 0.225 29.924 29.700 -0.003 0.000 0.888 56 E HN 0.532 nan 8.360 nan 0.000 0.510 57 S N 1.053 116.759 115.700 0.010 0.000 2.596 57 S HA -0.063 4.411 4.470 0.006 0.000 0.298 57 S C 1.159 175.754 174.600 -0.009 0.000 1.255 57 S CA -0.383 57.834 58.200 0.029 0.000 1.083 57 S CB 0.268 63.514 63.200 0.076 0.000 0.837 57 S HN 0.201 nan 8.310 nan 0.000 0.499 58 I N 6.388 126.922 120.570 -0.061 0.000 2.423 58 I HA -0.083 4.090 4.170 0.006 0.000 0.254 58 I C 1.196 177.192 176.117 -0.202 0.000 1.151 58 I CA 1.671 62.871 61.300 -0.166 0.000 1.421 58 I CB -0.408 37.442 38.000 -0.250 0.000 1.079 58 I HN 0.856 nan 8.210 nan 0.000 0.431 59 Y N 0.342 120.624 120.300 -0.030 0.000 2.373 59 Y HA -0.161 4.393 4.550 0.006 0.000 0.293 59 Y C 2.497 178.383 175.900 -0.023 0.000 1.129 59 Y CA 1.505 59.590 58.100 -0.025 0.000 1.226 59 Y CB -0.443 38.005 38.460 -0.020 0.000 1.000 59 Y HN 0.336 nan 8.280 nan 0.000 0.549 60 E N 0.158 120.421 120.200 0.105 0.000 2.072 60 E HA -0.222 4.131 4.350 0.006 0.000 0.191 60 E C 2.068 178.676 176.600 0.015 0.000 0.985 60 E CA 1.087 57.521 56.400 0.057 0.000 0.801 60 E CB -0.264 29.463 29.700 0.044 0.000 0.750 60 E HN 0.369 nan 8.360 nan 0.000 0.452 61 L N 1.037 122.246 121.223 -0.023 0.000 2.046 61 L HA -0.112 4.232 4.340 0.006 0.000 0.208 61 L C 2.109 178.946 176.870 -0.056 0.000 1.077 61 L CA 1.537 56.341 54.840 -0.059 0.000 0.747 61 L CB -0.378 41.624 42.059 -0.095 0.000 0.896 61 L HN 0.259 nan 8.230 nan 0.000 0.432 62 I N -0.066 120.472 120.570 -0.053 0.000 2.208 62 I HA -0.348 3.826 4.170 0.006 0.000 0.245 62 I C 2.303 178.430 176.117 0.016 0.000 1.097 62 I CA 1.729 63.011 61.300 -0.030 0.000 1.363 62 I CB -0.498 37.477 38.000 -0.042 0.000 1.051 62 I HN 0.464 nan 8.210 nan 0.000 0.413 63 N N 1.180 119.904 118.700 0.041 0.000 2.104 63 N HA -0.238 4.506 4.740 0.006 0.000 0.190 63 N C 1.785 177.299 175.510 0.007 0.000 1.024 63 N CA 1.371 54.442 53.050 0.034 0.000 0.853 63 N CB -0.204 38.309 38.487 0.043 0.000 1.008 63 N HN 0.212 nan 8.380 nan 0.000 0.424 64 L N 0.385 121.601 121.223 -0.011 0.000 2.046 64 L HA 0.065 4.408 4.340 0.006 0.000 0.208 64 L C 1.902 178.802 176.870 0.049 0.000 1.077 64 L CA 1.407 56.222 54.840 -0.042 0.000 0.747 64 L CB -0.555 41.438 42.059 -0.111 0.000 0.896 64 L HN 0.306 nan 8.230 nan 0.000 0.432 65 I N -0.580 120.031 120.570 0.069 0.000 2.179 65 I HA -0.322 3.851 4.170 0.006 0.000 0.242 65 I C 2.434 178.602 176.117 0.085 0.000 1.088 65 I CA 1.503 62.903 61.300 0.165 0.000 1.357 65 I CB -0.355 37.676 38.000 0.050 0.000 1.051 65 I HN 0.239 nan 8.210 nan 0.000 0.409 66 K N 0.300 120.715 120.400 0.026 0.000 2.025 66 K HA -0.150 4.173 4.320 0.006 0.000 0.207 66 K C 2.131 178.711 176.600 -0.032 0.000 1.049 66 K CA 1.112 57.398 56.287 -0.002 0.000 0.933 66 K CB -0.073 32.431 32.500 0.005 0.000 0.714 66 K HN 0.192 nan 8.250 nan 0.000 0.438 67 E N 0.811 120.990 120.200 -0.035 0.000 2.072 67 E HA -0.145 4.209 4.350 0.006 0.000 0.191 67 E C 1.668 178.201 176.600 -0.110 0.000 0.985 67 E CA 1.069 57.436 56.400 -0.055 0.000 0.801 67 E CB 0.082 29.759 29.700 -0.037 0.000 0.750 67 E HN 0.241 nan 8.360 nan 0.000 0.452 68 E N 0.437 120.524 120.200 -0.188 0.000 2.479 68 E HA 0.019 4.372 4.350 0.006 0.000 0.193 68 E C -0.194 176.102 176.600 -0.507 0.000 1.049 68 E CA -0.040 56.123 56.400 -0.396 0.000 0.870 68 E CB 0.196 29.496 29.700 -0.667 0.000 0.944 68 E HN 0.197 nan 8.360 nan 0.000 0.492 69 K N 0.451 120.676 120.400 -0.291 0.000 3.150 69 K HA -0.188 4.136 4.320 0.006 0.000 0.267 69 K C -0.551 175.909 176.600 -0.232 0.000 1.028 69 K CA 0.172 56.339 56.287 -0.200 0.000 0.753 69 K CB -2.048 30.361 32.500 -0.152 0.000 1.288 69 K HN 0.015 nan 8.250 nan 0.000 0.473 70 F N 1.030 120.933 119.950 -0.077 0.000 2.518 70 F HA -0.000 4.530 4.527 0.006 0.000 0.359 70 F C 1.872 177.615 175.800 -0.094 0.000 1.118 70 F CA 0.264 58.209 58.000 -0.093 0.000 1.287 70 F CB 0.512 39.438 39.000 -0.124 0.000 1.132 70 F HN 0.085 nan 8.300 nan 0.000 0.587 71 E N 1.031 121.288 120.200 0.095 0.000 2.340 71 E HA 0.126 4.480 4.350 0.006 0.000 0.198 71 E C -0.586 175.991 176.600 -0.038 0.000 0.961 71 E CA 0.111 56.517 56.400 0.011 0.000 0.905 71 E CB 0.592 30.290 29.700 -0.004 0.000 0.884 71 E HN 0.274 nan 8.360 nan 0.000 0.491 72 L N 1.342 122.517 121.223 -0.081 0.000 2.409 72 L HA 0.427 4.771 4.340 0.006 0.000 0.272 72 L C -1.690 175.007 176.870 -0.287 0.000 0.980 72 L CA -1.034 53.685 54.840 -0.201 0.000 0.826 72 L CB 1.784 43.659 42.059 -0.306 0.000 1.268 72 L HN -0.086 nan 8.230 nan 0.000 0.407 73 L N 6.190 127.243 121.223 -0.284 0.000 2.313 73 L HA 0.638 4.982 4.340 0.006 0.000 0.283 73 L C -1.123 175.519 176.870 -0.381 0.000 1.013 73 L CA -0.005 54.627 54.840 -0.346 0.000 0.816 73 L CB 1.222 43.139 42.059 -0.238 0.000 1.236 73 L HN 0.570 nan 8.230 nan 0.000 0.419 74 I N 6.697 126.948 120.570 -0.531 0.000 2.328 74 I HA 0.362 4.536 4.170 0.006 0.000 0.287 74 I C -0.524 175.447 176.117 -0.244 0.000 1.012 74 I CA -0.305 60.709 61.300 -0.477 0.000 1.195 74 I CB 1.126 38.564 38.000 -0.936 0.000 1.350 74 I HN 0.508 nan 8.210 nan 0.000 0.464 75 I N 5.754 126.281 120.570 -0.072 0.000 2.321 75 I HA 0.255 4.429 4.170 0.006 0.000 0.291 75 I C -0.376 175.827 176.117 0.144 0.000 0.998 75 I CA -0.103 61.206 61.300 0.015 0.000 1.227 75 I CB 1.219 39.230 38.000 0.020 0.000 1.368 75 I HN 0.488 nan 8.210 nan 0.000 0.466 76 D N 5.902 126.346 120.400 0.073 0.000 2.443 76 D HA 0.219 4.863 4.640 0.006 0.000 0.281 76 D C -1.123 175.080 176.300 -0.161 0.000 1.210 76 D CA -0.137 53.838 54.000 -0.042 0.000 0.875 76 D CB 0.355 40.939 40.800 -0.360 0.000 1.125 76 D HN 0.418 nan 8.370 nan 0.000 0.503 77 H N 2.777 121.739 119.070 -0.180 0.000 3.179 77 H HA 0.064 4.623 4.556 0.006 0.000 0.331 77 H C -0.250 175.053 175.328 -0.041 0.000 1.013 77 H CA -0.327 55.550 56.048 -0.284 0.000 1.430 77 H CB 0.678 30.346 29.762 -0.156 0.000 1.895 77 H HN 0.096 nan 8.280 nan 0.000 0.468 78 Y N 2.367 122.712 120.300 0.075 0.000 2.574 78 Y HA 0.012 4.566 4.550 0.006 0.000 0.294 78 Y C 2.292 178.324 175.900 0.221 0.000 1.142 78 Y CA 1.367 59.569 58.100 0.171 0.000 1.314 78 Y CB -0.057 38.476 38.460 0.121 0.000 0.991 78 Y HN 0.707 nan 8.280 nan 0.000 0.555 79 G N -0.794 108.341 108.800 0.558 0.000 3.042 79 G HA2 0.136 4.100 3.960 0.006 0.000 0.212 79 G HA3 0.136 4.100 3.960 0.006 0.000 0.212 79 G C 0.448 175.371 174.900 0.040 0.000 1.166 79 G CA -0.042 45.217 45.100 0.264 0.000 0.767 79 G HN 0.031 nan 8.290 nan 0.000 0.546 80 I N 2.664 123.269 120.570 0.058 0.000 2.307 80 I HA 0.237 4.411 4.170 0.006 0.000 0.289 80 I C 0.606 176.752 176.117 0.049 0.000 1.021 80 I CA -0.646 60.646 61.300 -0.014 0.000 1.224 80 I CB 0.783 38.763 38.000 -0.034 0.000 1.376 80 I HN 0.082 nan 8.210 nan 0.000 0.470 81 S N 5.211 120.912 115.700 0.002 0.000 2.669 81 S HA 0.260 4.734 4.470 0.006 0.000 0.270 81 S C 1.216 175.796 174.600 -0.033 0.000 1.225 81 S CA -0.547 57.643 58.200 -0.016 0.000 0.991 81 S CB 2.089 65.274 63.200 -0.026 0.000 0.987 81 S HN 0.451 nan 8.310 nan 0.000 0.552 82 V N 0.859 120.730 119.914 -0.073 0.000 2.324 82 V HA -0.198 3.926 4.120 0.006 0.000 0.250 82 V C 1.767 177.832 176.094 -0.048 0.000 1.060 82 V CA 2.607 64.875 62.300 -0.053 0.000 1.042 82 V CB -1.085 30.697 31.823 -0.068 0.000 0.650 82 V HN 0.918 nan 8.190 nan 0.000 0.450 83 D N -0.248 120.114 120.400 -0.063 0.000 2.144 83 D HA -0.154 4.490 4.640 0.006 0.000 0.199 83 D C 1.875 178.116 176.300 -0.098 0.000 0.984 83 D CA 1.624 55.574 54.000 -0.084 0.000 0.834 83 D CB -0.329 40.431 40.800 -0.067 0.000 0.955 83 D HN 0.531 nan 8.370 nan 0.000 0.465 84 D N 1.079 121.429 120.400 -0.083 0.000 2.117 84 D HA -0.126 4.518 4.640 0.006 0.000 0.197 84 D C 1.985 178.227 176.300 -0.097 0.000 0.987 84 D CA 0.807 54.744 54.000 -0.105 0.000 0.829 84 D CB -0.183 40.563 40.800 -0.090 0.000 0.961 84 D HN 0.382 nan 8.370 nan 0.000 0.460 85 E N 0.686 120.859 120.200 -0.045 0.000 2.051 85 E HA -0.147 4.206 4.350 0.006 0.000 0.192 85 E C 2.088 178.671 176.600 -0.028 0.000 0.991 85 E CA 0.844 57.244 56.400 0.000 0.000 0.799 85 E CB 0.055 29.810 29.700 0.092 0.000 0.748 85 E HN 0.239 nan 8.360 nan 0.000 0.449 86 K N 0.437 120.757 120.400 -0.133 0.000 2.032 86 K HA -0.189 4.135 4.320 0.006 0.000 0.209 86 K C 2.237 178.715 176.600 -0.203 0.000 1.048 86 K CA 1.012 57.094 56.287 -0.342 0.000 0.927 86 K CB -0.223 32.029 32.500 -0.414 0.000 0.712 86 K HN 0.046 nan 8.250 nan 0.000 0.441 87 L N 1.573 122.699 121.223 -0.162 0.000 2.056 87 L HA -0.126 4.217 4.340 0.006 0.000 0.207 87 L C 1.957 178.742 176.870 -0.140 0.000 1.078 87 L CA 1.441 56.189 54.840 -0.153 0.000 0.749 87 L CB -0.254 41.685 42.059 -0.200 0.000 0.901 87 L HN 0.136 nan 8.230 nan 0.000 0.433 88 I N -0.463 120.026 120.570 -0.136 0.000 2.163 88 I HA -0.350 3.823 4.170 0.006 0.000 0.243 88 I C 2.530 178.612 176.117 -0.058 0.000 1.085 88 I CA 1.610 62.848 61.300 -0.103 0.000 1.347 88 I CB -0.388 37.556 38.000 -0.093 0.000 1.044 88 I HN 0.250 nan 8.210 nan 0.000 0.408 89 K N 1.194 121.574 120.400 -0.033 0.000 2.009 89 K HA -0.221 4.103 4.320 0.006 0.000 0.210 89 K C 2.029 178.622 176.600 -0.012 0.000 1.049 89 K CA 1.615 57.904 56.287 0.004 0.000 0.929 89 K CB -0.574 31.979 32.500 0.089 0.000 0.714 89 K HN 0.177 nan 8.250 nan 0.000 0.440 90 L N 0.850 122.051 121.223 -0.037 0.000 2.042 90 L HA -0.152 4.192 4.340 0.006 0.000 0.210 90 L C 1.770 178.632 176.870 -0.014 0.000 1.076 90 L CA 1.888 56.710 54.840 -0.029 0.000 0.749 90 L CB -0.336 41.694 42.059 -0.048 0.000 0.893 90 L HN 0.221 nan 8.230 nan 0.000 0.432 91 E N -0.888 119.301 120.200 -0.018 0.000 2.230 91 E HA -0.065 4.289 4.350 0.006 0.000 0.192 91 E C 2.004 178.606 176.600 0.004 0.000 0.987 91 E CA 1.424 57.827 56.400 0.006 0.000 0.841 91 E CB -0.015 29.696 29.700 0.017 0.000 0.783 91 E HN 0.781 nan 8.360 nan 0.000 0.481 92 T N -4.544 110.004 114.554 -0.009 0.000 2.964 92 T HA 0.290 4.644 4.350 0.006 0.000 0.249 92 T C 1.605 176.301 174.700 -0.007 0.000 1.000 92 T CA 0.758 62.854 62.100 -0.007 0.000 0.992 92 T CB 0.644 69.505 68.868 -0.012 0.000 1.087 92 T HN 0.154 nan 8.240 nan 0.000 0.489 93 G N 1.312 110.107 108.800 -0.008 0.000 2.175 93 G HA2 -0.247 3.717 3.960 0.006 0.000 0.265 93 G HA3 -0.247 3.717 3.960 0.006 0.000 0.265 93 G C 0.286 175.178 174.900 -0.014 0.000 0.979 93 G CA 0.310 45.406 45.100 -0.007 0.000 0.663 93 G HN 0.963 nan 8.290 nan 0.000 0.533 94 V N 0.522 120.424 119.914 -0.019 0.000 2.843 94 V HA 0.421 4.545 4.120 0.006 0.000 0.305 94 V C 1.165 177.231 176.094 -0.046 0.000 1.065 94 V CA 0.402 62.684 62.300 -0.030 0.000 1.116 94 V CB 1.244 33.047 31.823 -0.034 0.000 0.968 94 V HN 0.455 nan 8.190 nan 0.000 0.487 95 K N 5.558 125.921 120.400 -0.061 0.000 2.298 95 K HA 0.411 4.734 4.320 0.006 0.000 0.280 95 K C -0.864 175.668 176.600 -0.113 0.000 1.032 95 K CA -0.291 55.948 56.287 -0.079 0.000 0.958 95 K CB 0.514 32.967 32.500 -0.080 0.000 0.978 95 K HN 0.666 nan 8.250 nan 0.000 0.472 96 I N 5.657 126.158 120.570 -0.115 0.000 2.436 96 I HA 0.260 4.434 4.170 0.006 0.000 0.289 96 I C -0.710 175.310 176.117 -0.161 0.000 1.010 96 I CA -0.849 60.371 61.300 -0.133 0.000 1.098 96 I CB 1.722 39.671 38.000 -0.086 0.000 1.266 96 I HN 0.536 nan 8.210 nan 0.000 0.434 97 L N 5.940 127.042 121.223 -0.201 0.000 2.287 97 L HA 0.546 4.890 4.340 0.006 0.000 0.287 97 L C -0.615 176.132 176.870 -0.204 0.000 1.022 97 L CA 0.051 54.753 54.840 -0.231 0.000 0.814 97 L CB 1.208 43.108 42.059 -0.265 0.000 1.217 97 L HN 0.549 nan 8.230 nan 0.000 0.420 98 S N 4.523 120.083 115.700 -0.233 0.000 2.449 98 S HA 0.514 4.988 4.470 0.006 0.000 0.310 98 S C -0.546 173.881 174.600 -0.289 0.000 1.096 98 S CA -0.398 57.678 58.200 -0.208 0.000 1.095 98 S CB 0.946 63.977 63.200 -0.281 0.000 1.007 98 S HN 0.405 nan 8.310 nan 0.000 0.474 99 F N 2.237 122.059 119.950 -0.214 0.000 2.471 99 F HA 0.322 4.854 4.527 0.008 0.000 0.353 99 F C 0.854 176.549 175.800 -0.174 0.000 1.113 99 F CA 0.199 58.111 58.000 -0.146 0.000 1.262 99 F CB 0.737 39.733 39.000 -0.007 0.000 1.146 99 F HN 0.468 nan 8.300 nan 0.000 0.578 100 D N 0.978 121.432 120.400 0.089 0.000 2.857 100 D HA 0.272 4.915 4.640 0.006 0.000 0.227 100 D C -0.655 175.846 176.300 0.335 0.000 1.192 100 D CA -0.421 53.724 54.000 0.242 0.000 0.857 100 D CB 1.405 42.335 40.800 0.216 0.000 1.645 100 D HN 0.398 nan 8.370 nan 0.000 0.482 101 D N 1.923 122.572 120.400 0.415 0.000 2.498 101 D HA 0.068 4.712 4.640 0.006 0.000 0.223 101 D C 0.367 176.892 176.300 0.375 0.000 1.125 101 D CA 0.277 54.507 54.000 0.383 0.000 0.835 101 D CB 0.833 41.872 40.800 0.397 0.000 1.086 101 D HN 0.525 nan 8.370 nan 0.000 0.510 102 E N 0.490 120.868 120.200 0.298 0.000 2.511 102 E HA 0.233 4.587 4.350 0.006 0.000 0.209 102 E C -0.048 176.644 176.600 0.153 0.000 0.986 102 E CA -0.091 56.414 56.400 0.175 0.000 0.974 102 E CB 1.480 31.212 29.700 0.054 0.000 1.030 102 E HN 0.069 nan 8.360 nan 0.000 0.490 103 I N 2.051 122.751 120.570 0.217 0.000 6.907 103 I HA -0.277 3.897 4.170 0.006 0.000 0.126 103 I C -0.732 175.403 176.117 0.031 0.000 1.831 103 I CA 0.650 61.937 61.300 -0.022 0.000 2.040 103 I CB -1.054 36.849 38.000 -0.162 0.000 3.562 103 I HN 0.036 nan 8.210 nan 0.000 0.170 104 K N 4.672 125.193 120.400 0.201 0.000 2.443 104 K HA 0.684 5.007 4.320 0.006 0.000 0.251 104 K C -2.497 174.216 176.600 0.188 0.000 0.972 104 K CA -1.738 54.625 56.287 0.128 0.000 0.833 104 K CB 2.324 34.874 32.500 0.083 0.000 1.317 104 K HN -0.019 nan 8.250 nan 0.000 0.441 105 P HA 0.122 nan 4.420 nan 0.000 0.275 105 P C -1.112 176.094 177.300 -0.156 0.000 1.228 105 P CA 0.075 63.207 63.100 0.053 0.000 0.786 105 P CB 0.782 32.489 31.700 0.011 0.000 0.927 106 H N 0.339 119.466 119.070 0.095 0.000 2.930 106 H HA 0.212 4.772 4.556 0.006 0.000 0.371 106 H C -0.775 174.578 175.328 0.041 0.000 1.169 106 H CA -0.358 55.728 56.048 0.063 0.000 1.157 106 H CB 1.755 31.537 29.762 0.033 0.000 1.789 106 H HN 0.578 nan 8.280 nan 0.000 0.547 107 H N 2.099 121.208 119.070 0.064 0.000 2.741 107 H HA 0.387 4.946 4.556 0.006 0.000 0.261 107 H C -0.642 174.681 175.328 -0.009 0.000 1.365 107 H CA -0.364 55.681 56.048 -0.005 0.000 1.266 107 H CB -0.406 29.331 29.762 -0.041 0.000 1.485 107 H HN 0.607 nan 8.280 nan 0.000 0.529 108 C N 1.661 120.857 119.300 -0.174 0.000 3.236 108 C HA 0.435 4.899 4.460 0.006 0.000 0.312 108 C C 0.830 175.700 174.990 -0.200 0.000 1.374 108 C CA -0.827 58.105 59.018 -0.142 0.000 1.455 108 C CB 1.970 29.645 27.740 -0.108 0.000 1.834 108 C HN 0.646 nan 8.230 nan 0.000 0.460 109 D N 0.210 120.512 120.400 -0.164 0.000 2.301 109 D HA 0.211 4.855 4.640 0.006 0.000 0.206 109 D C 0.141 176.347 176.300 -0.156 0.000 0.979 109 D CA 1.333 55.243 54.000 -0.150 0.000 0.874 109 D CB 0.498 41.227 40.800 -0.119 0.000 0.968 109 D HN 0.588 nan 8.370 nan 0.000 0.510 110 I N 1.629 122.086 120.570 -0.187 0.000 2.569 110 I HA 0.156 4.330 4.170 0.006 0.000 0.290 110 I C -1.053 174.888 176.117 -0.293 0.000 1.088 110 I CA -0.706 60.456 61.300 -0.230 0.000 1.047 110 I CB 3.244 41.106 38.000 -0.230 0.000 1.237 110 I HN -0.185 nan 8.210 nan 0.000 0.421 111 L N 7.237 128.249 121.223 -0.351 0.000 2.296 111 L HA 0.584 4.928 4.340 0.006 0.000 0.286 111 L C -1.570 174.980 176.870 -0.533 0.000 1.023 111 L CA -0.655 53.914 54.840 -0.452 0.000 0.812 111 L CB 1.585 43.336 42.059 -0.513 0.000 1.223 111 L HN 0.533 nan 8.230 nan 0.000 0.421 112 L N 6.524 127.410 121.223 -0.562 0.000 2.343 112 L HA 0.506 4.850 4.340 0.006 0.000 0.278 112 L C -0.815 175.784 176.870 -0.452 0.000 0.996 112 L CA -0.010 54.468 54.840 -0.603 0.000 0.831 112 L CB 1.178 42.748 42.059 -0.815 0.000 1.232 112 L HN 0.647 nan 8.230 nan 0.000 0.413 113 N N 3.824 122.319 118.700 -0.341 0.000 2.564 113 N HA 0.172 4.916 4.740 0.006 0.000 0.248 113 N C 0.485 175.919 175.510 -0.126 0.000 0.986 113 N CA -0.252 52.704 53.050 -0.156 0.000 0.921 113 N CB 1.697 40.131 38.487 -0.088 0.000 1.136 113 N HN 0.523 nan 8.380 nan 0.000 0.509 114 V N 0.226 120.116 119.914 -0.039 0.000 3.573 114 V HA 0.268 4.392 4.120 0.006 0.000 0.270 114 V C 0.391 176.464 176.094 -0.036 0.000 1.221 114 V CA -0.111 62.186 62.300 -0.005 0.000 1.163 114 V CB -0.770 31.098 31.823 0.075 0.000 0.847 114 V HN 0.394 nan 8.190 nan 0.000 0.468 115 N N 1.173 119.808 118.700 -0.107 0.000 2.518 115 N HA 0.458 5.202 4.740 0.006 0.000 0.283 115 N C 1.329 176.661 175.510 -0.296 0.000 1.119 115 N CA 0.573 53.529 53.050 -0.156 0.000 0.983 115 N CB 1.951 40.352 38.487 -0.144 0.000 1.139 115 N HN 0.325 nan 8.380 nan 0.000 0.465 116 A N 2.347 125.024 122.820 -0.238 0.000 1.978 116 A HA -0.240 4.084 4.320 0.006 0.000 0.220 116 A C 1.738 178.791 177.584 -0.885 0.000 1.170 116 A CA 1.464 53.237 52.037 -0.440 0.000 0.636 116 A CB -0.989 17.679 19.000 -0.553 0.000 0.810 116 A HN 0.846 nan 8.150 nan 0.000 0.448 117 Y N -0.716 118.978 120.300 -1.010 0.000 2.403 117 Y HA 0.388 4.941 4.550 0.006 0.000 0.291 117 Y C 1.117 176.803 175.900 -0.357 0.000 1.143 117 Y CA -0.401 57.069 58.100 -1.050 0.000 1.257 117 Y CB -0.991 37.162 38.460 -0.511 0.000 0.984 117 Y HN 0.290 nan 8.280 nan 0.000 0.550 118 A N 1.695 124.023 122.820 -0.819 0.000 2.388 118 A HA 0.488 4.812 4.320 0.006 0.000 0.257 118 A C -0.168 177.346 177.584 -0.116 0.000 1.095 118 A CA -0.676 51.051 52.037 -0.518 0.000 0.791 118 A CB 0.321 18.972 19.000 -0.582 0.000 1.029 118 A HN 0.486 nan 8.150 nan 0.000 0.489 119 K N 1.302 121.724 120.400 0.037 0.000 2.371 119 K HA 0.540 4.864 4.320 0.006 0.000 0.251 119 K C 0.812 177.503 176.600 0.151 0.000 0.934 119 K CA -0.224 56.116 56.287 0.089 0.000 0.798 119 K CB 2.125 34.687 32.500 0.103 0.000 1.204 119 K HN 0.662 nan 8.250 nan 0.000 0.427 120 A N 1.237 124.133 122.820 0.127 0.000 1.978 120 A HA -0.198 4.126 4.320 0.006 0.000 0.220 120 A C 1.991 179.685 177.584 0.183 0.000 1.170 120 A CA 2.373 54.498 52.037 0.146 0.000 0.636 120 A CB -0.725 18.317 19.000 0.071 0.000 0.810 120 A HN 0.804 nan 8.150 nan 0.000 0.448 121 S N 0.246 116.023 115.700 0.128 0.000 2.419 121 S HA -0.187 4.287 4.470 0.006 0.000 0.233 121 S C 1.242 175.891 174.600 0.081 0.000 1.016 121 S CA 1.311 59.572 58.200 0.101 0.000 0.974 121 S CB -0.541 62.706 63.200 0.078 0.000 0.786 121 S HN 0.549 nan 8.310 nan 0.000 0.492 122 D N 0.861 121.302 120.400 0.068 0.000 2.221 122 D HA -0.103 4.541 4.640 0.006 0.000 0.204 122 D C 0.706 176.856 176.300 -0.251 0.000 0.982 122 D CA 1.161 55.105 54.000 -0.093 0.000 0.857 122 D CB -0.336 40.366 40.800 -0.165 0.000 0.934 122 D HN 0.649 nan 8.370 nan 0.000 0.475 123 Y N 0.755 121.086 120.300 0.052 0.000 2.524 123 Y HA 0.178 4.731 4.550 0.006 0.000 0.266 123 Y C 0.393 176.322 175.900 0.048 0.000 1.180 123 Y CA -0.336 57.794 58.100 0.050 0.000 1.244 123 Y CB 0.026 38.505 38.460 0.032 0.000 1.125 123 Y HN -0.198 nan 8.280 nan 0.000 0.524 124 E N 0.516 120.794 120.200 0.130 0.000 2.493 124 E HA 0.141 4.494 4.350 0.006 0.000 0.255 124 E C 1.138 177.797 176.600 0.098 0.000 0.999 124 E CA 0.923 57.387 56.400 0.107 0.000 0.934 124 E CB 0.236 29.982 29.700 0.076 0.000 0.940 124 E HN 0.606 nan 8.360 nan 0.000 0.473 125 G N 3.160 112.031 108.800 0.120 0.000 2.179 125 G HA2 -0.299 3.665 3.960 0.006 0.000 0.260 125 G HA3 -0.299 3.665 3.960 0.006 0.000 0.260 125 G C 0.644 175.604 174.900 0.100 0.000 0.977 125 G CA 0.246 45.415 45.100 0.115 0.000 0.641 125 G HN 0.544 nan 8.290 nan 0.000 0.533 126 L N 0.072 121.369 121.223 0.124 0.000 2.693 126 L HA 0.405 4.749 4.340 0.006 0.000 0.235 126 L C 1.110 178.067 176.870 0.145 0.000 1.127 126 L CA 0.575 55.498 54.840 0.138 0.000 0.914 126 L CB 0.541 42.712 42.059 0.187 0.000 1.193 126 L HN 0.383 nan 8.230 nan 0.000 0.502 127 V N -4.706 115.272 119.914 0.106 0.000 3.102 127 V HA 0.682 4.806 4.120 0.006 0.000 0.312 127 V C -2.664 173.392 176.094 -0.063 0.000 1.135 127 V CA -2.209 60.108 62.300 0.029 0.000 1.022 127 V CB 1.232 33.063 31.823 0.014 0.000 1.056 127 V HN -0.161 nan 8.190 nan 0.000 0.436 128 P HA 0.371 nan 4.420 nan 0.000 0.273 128 P C 0.230 177.455 177.300 -0.125 0.000 1.250 128 P CA -0.249 62.654 63.100 -0.328 0.000 0.793 128 P CB 0.218 31.629 31.700 -0.480 0.000 1.011 129 F N -0.459 119.464 119.950 -0.045 0.000 2.269 129 F HA -0.076 4.455 4.527 0.007 0.000 0.301 129 F C 1.639 177.414 175.800 -0.041 0.000 1.082 129 F CA 1.384 59.367 58.000 -0.028 0.000 1.360 129 F CB -0.869 38.124 39.000 -0.011 0.000 1.041 129 F HN 0.123 nan 8.300 nan 0.000 0.512 130 K N -0.223 120.230 120.400 0.089 0.000 2.576 130 K HA 0.138 4.462 4.320 0.006 0.000 0.209 130 K C -0.317 176.264 176.600 -0.031 0.000 1.049 130 K CA -0.038 56.266 56.287 0.029 0.000 1.140 130 K CB -0.102 32.408 32.500 0.018 0.000 0.871 130 K HN 0.120 nan 8.250 nan 0.000 0.479 131 C N 2.356 121.629 119.300 -0.045 0.000 2.415 131 C HA 0.252 4.716 4.460 0.006 0.000 0.369 131 C C 0.496 175.435 174.990 -0.084 0.000 1.279 131 C CA -0.595 58.368 59.018 -0.091 0.000 1.886 131 C CB -0.401 27.270 27.740 -0.115 0.000 2.468 131 C HN 0.594 nan 8.230 nan 0.000 0.553 132 E N 4.543 124.675 120.200 -0.113 0.000 2.152 132 E HA 0.443 4.797 4.350 0.006 0.000 0.285 132 E C -1.005 175.479 176.600 -0.193 0.000 1.043 132 E CA -0.309 56.017 56.400 -0.124 0.000 0.839 132 E CB 0.806 30.435 29.700 -0.118 0.000 1.069 132 E HN 0.603 nan 8.360 nan 0.000 0.399 133 V N 6.357 126.163 119.914 -0.180 0.000 2.370 133 V HA 0.360 4.484 4.120 0.006 0.000 0.279 133 V C 0.043 175.951 176.094 -0.310 0.000 1.029 133 V CA -0.527 61.618 62.300 -0.257 0.000 0.870 133 V CB 1.063 32.785 31.823 -0.168 0.000 0.984 133 V HN 0.696 nan 8.190 nan 0.000 0.451 134 R N 3.710 123.910 120.500 -0.499 0.000 2.371 134 R HA 0.633 4.977 4.340 0.006 0.000 0.312 134 R C -1.375 174.525 176.300 -0.666 0.000 0.980 134 R CA -0.285 55.303 56.100 -0.854 0.000 0.867 134 R CB 1.470 30.971 30.300 -1.332 0.000 1.163 134 R HN 0.646 nan 8.270 nan 0.000 0.492 135 C N 1.879 121.031 119.300 -0.245 0.000 2.547 135 C HA 0.919 5.382 4.460 0.006 0.000 0.313 135 C C 0.569 175.645 174.990 0.143 0.000 1.191 135 C CA -0.212 58.775 59.018 -0.051 0.000 1.474 135 C CB 1.331 29.060 27.740 -0.018 0.000 2.081 135 C HN 1.083 nan 8.230 nan 0.000 0.476 136 G N 1.412 110.238 108.800 0.043 0.000 2.498 136 G HA2 -0.098 3.866 3.960 0.006 0.000 0.651 136 G HA3 -0.098 3.866 3.960 0.006 0.000 0.651 136 G C -0.084 174.864 174.900 0.079 0.000 1.284 136 G CA -0.076 45.036 45.100 0.020 0.000 0.950 136 G HN 0.705 nan 8.290 nan 0.000 0.511 137 F N 1.377 121.276 119.950 -0.086 0.000 2.451 137 F HA 0.016 4.547 4.527 0.006 0.000 0.299 137 F C 2.878 178.625 175.800 -0.088 0.000 1.101 137 F CA 2.250 60.207 58.000 -0.071 0.000 1.436 137 F CB 0.135 39.106 39.000 -0.048 0.000 1.074 137 F HN 0.668 nan 8.300 nan 0.000 0.553 138 S N -1.251 114.385 115.700 -0.106 0.000 2.474 138 S HA -0.210 4.264 4.470 0.006 0.000 0.235 138 S C 0.970 175.183 174.600 -0.645 0.000 0.997 138 S CA 0.843 58.819 58.200 -0.373 0.000 0.949 138 S CB -0.902 62.029 63.200 -0.448 0.000 0.766 138 S HN 0.534 nan 8.310 nan 0.000 0.517 139 Y N 1.724 121.945 120.300 -0.133 0.000 2.681 139 Y HA 0.617 5.170 4.550 0.006 0.000 0.267 139 Y C 1.122 176.916 175.900 -0.177 0.000 1.166 139 Y CA -0.638 57.374 58.100 -0.146 0.000 1.209 139 Y CB -0.294 38.079 38.460 -0.145 0.000 1.161 139 Y HN 0.333 nan 8.280 nan 0.000 0.534 140 A N 1.213 123.897 122.820 -0.227 0.000 2.540 140 A HA 0.297 4.621 4.320 0.006 0.000 0.239 140 A C -0.292 177.214 177.584 -0.130 0.000 1.061 140 A CA 0.147 52.005 52.037 -0.298 0.000 0.758 140 A CB 0.032 18.544 19.000 -0.813 0.000 0.991 140 A HN 0.498 nan 8.150 nan 0.000 0.502 141 L N 3.716 124.910 121.223 -0.048 0.000 2.301 141 L HA 0.475 4.818 4.340 0.006 0.000 0.278 141 L C -0.724 176.145 176.870 -0.002 0.000 1.022 141 L CA 0.124 54.985 54.840 0.035 0.000 0.854 141 L CB 0.419 42.555 42.059 0.128 0.000 1.226 141 L HN 0.588 nan 8.230 nan 0.000 0.429 142 I N 2.540 123.135 120.570 0.042 0.000 2.582 142 I HA 0.417 4.590 4.170 0.006 0.000 0.292 142 I C 0.069 176.319 176.117 0.222 0.000 1.066 142 I CA -0.811 60.479 61.300 -0.016 0.000 1.053 142 I CB 2.291 40.153 38.000 -0.231 0.000 1.241 142 I HN 0.489 nan 8.210 nan 0.000 0.421 143 R N 2.512 123.166 120.500 0.256 0.000 2.734 143 R HA -0.010 4.334 4.340 0.006 0.000 0.266 143 R C 0.998 177.566 176.300 0.446 0.000 1.044 143 R CA -0.215 56.093 56.100 0.347 0.000 1.128 143 R CB 0.622 31.134 30.300 0.354 0.000 1.010 143 R HN 0.556 nan 8.270 nan 0.000 0.461 144 E N 2.431 122.817 120.200 0.309 0.000 2.130 144 E HA -0.253 4.101 4.350 0.006 0.000 0.196 144 E C 1.513 178.263 176.600 0.250 0.000 0.998 144 E CA 2.024 58.604 56.400 0.300 0.000 0.806 144 E CB 0.060 29.838 29.700 0.130 0.000 0.738 144 E HN 0.635 nan 8.360 nan 0.000 0.459 145 E N -0.250 120.010 120.200 0.099 0.000 2.209 145 E HA -0.218 4.136 4.350 0.006 0.000 0.196 145 E C 1.922 178.427 176.600 -0.158 0.000 0.993 145 E CA 1.095 57.446 56.400 -0.082 0.000 0.819 145 E CB -0.766 28.799 29.700 -0.224 0.000 0.745 145 E HN 0.417 nan 8.360 nan 0.000 0.477 146 F N 0.466 120.406 119.950 -0.017 0.000 2.206 146 F HA -0.041 4.490 4.527 0.006 0.000 0.298 146 F C 2.134 177.843 175.800 -0.151 0.000 1.090 146 F CA 0.990 58.914 58.000 -0.127 0.000 1.323 146 F CB -0.578 38.283 39.000 -0.231 0.000 1.028 146 F HN -0.069 nan 8.300 nan 0.000 0.492 147 Y N 0.117 120.522 120.300 0.175 0.000 2.200 147 Y HA -0.205 4.349 4.550 0.006 0.000 0.290 147 Y C 2.454 178.386 175.900 0.054 0.000 1.137 147 Y CA 1.250 59.410 58.100 0.101 0.000 1.163 147 Y CB -0.828 37.676 38.460 0.073 0.000 0.988 147 Y HN 0.055 nan 8.280 nan 0.000 0.518 148 Q N -0.372 119.536 119.800 0.180 0.000 2.170 148 Q HA -0.225 4.119 4.340 0.006 0.000 0.203 148 Q C 1.914 177.934 176.000 0.035 0.000 0.976 148 Q CA 1.626 57.477 55.803 0.081 0.000 0.858 148 Q CB -0.031 28.730 28.738 0.039 0.000 0.907 148 Q HN 0.337 nan 8.270 nan 0.000 0.433 149 E N 0.350 120.554 120.200 0.006 0.000 2.190 149 E HA 0.018 4.372 4.350 0.006 0.000 0.191 149 E C 1.547 178.147 176.600 0.001 0.000 0.978 149 E CA 0.878 57.259 56.400 -0.031 0.000 0.839 149 E CB -0.081 29.553 29.700 -0.110 0.000 0.787 149 E HN 0.287 nan 8.360 nan 0.000 0.473 150 A N 0.605 123.444 122.820 0.033 0.000 2.216 150 A HA -0.099 4.225 4.320 0.006 0.000 0.214 150 A C 1.848 179.461 177.584 0.048 0.000 1.160 150 A CA 0.969 53.034 52.037 0.047 0.000 0.725 150 A CB -0.271 18.767 19.000 0.063 0.000 0.784 150 A HN -0.005 nan 8.150 nan 0.000 0.472 151 K N 0.091 120.519 120.400 0.046 0.000 2.242 151 K HA 0.103 4.427 4.320 0.006 0.000 0.200 151 K C 0.255 176.868 176.600 0.021 0.000 1.050 151 K CA 0.301 56.612 56.287 0.039 0.000 0.981 151 K CB 0.145 32.672 32.500 0.045 0.000 0.795 151 K HN 0.611 nan 8.250 nan 0.000 0.477 152 E N 1.630 121.837 120.200 0.011 0.000 2.343 152 E HA 0.095 4.449 4.350 0.006 0.000 0.269 152 E C -0.347 176.251 176.600 -0.003 0.000 1.047 152 E CA -0.269 56.131 56.400 0.000 0.000 0.874 152 E CB 0.700 30.394 29.700 -0.010 0.000 1.033 152 E HN -0.023 nan 8.360 nan 0.000 0.409 153 N N 2.864 121.561 118.700 -0.005 0.000 2.437 153 N HA 0.193 4.937 4.740 0.006 0.000 0.259 153 N C -0.857 174.644 175.510 -0.015 0.000 0.983 153 N CA -0.132 52.914 53.050 -0.008 0.000 0.937 153 N CB 0.856 39.341 38.487 -0.005 0.000 1.122 153 N HN 0.242 nan 8.380 nan 0.000 0.499 154 R N 1.713 122.201 120.500 -0.020 0.000 2.589 154 R HA 0.345 4.689 4.340 0.006 0.000 0.293 154 R C 0.008 176.288 176.300 -0.033 0.000 0.963 154 R CA -0.757 55.326 56.100 -0.029 0.000 0.905 154 R CB 2.179 32.458 30.300 -0.036 0.000 1.144 154 R HN 0.255 nan 8.270 nan 0.000 0.459 155 K N 2.414 122.790 120.400 -0.039 0.000 2.350 155 K HA 0.073 4.397 4.320 0.006 0.000 0.279 155 K C -0.109 176.449 176.600 -0.070 0.000 1.027 155 K CA -0.140 56.118 56.287 -0.049 0.000 0.969 155 K CB 0.624 33.094 32.500 -0.050 0.000 0.954 155 K HN 0.105 nan 8.250 nan 0.000 0.474 156 K N 3.377 123.736 120.400 -0.069 0.000 2.368 156 K HA 0.020 4.344 4.320 0.006 0.000 0.282 156 K C 0.529 177.033 176.600 -0.160 0.000 1.035 156 K CA 0.324 56.559 56.287 -0.087 0.000 0.973 156 K CB 0.888 33.354 32.500 -0.056 0.000 0.957 156 K HN 0.524 nan 8.250 nan 0.000 0.474 157 K N 1.726 121.942 120.400 -0.307 0.000 2.350 157 K HA 0.081 4.404 4.320 0.006 0.000 0.196 157 K C -0.062 176.178 176.600 -0.600 0.000 1.084 157 K CA 0.566 56.501 56.287 -0.586 0.000 0.967 157 K CB 0.477 32.339 32.500 -1.064 0.000 0.950 157 K HN 0.432 nan 8.250 nan 0.000 0.512 158 Y N 0.505 120.837 120.300 0.055 0.000 2.446 158 Y HA 0.195 4.749 4.550 0.007 0.000 0.345 158 Y C 0.696 176.611 175.900 0.025 0.000 0.984 158 Y CA -1.076 57.075 58.100 0.085 0.000 1.058 158 Y CB 1.535 40.088 38.460 0.156 0.000 1.220 158 Y HN -0.128 nan 8.280 nan 0.000 0.455 159 D N 1.601 122.100 120.400 0.165 0.000 2.149 159 D HA -0.035 4.609 4.640 0.006 0.000 0.201 159 D C -0.391 175.698 176.300 -0.352 0.000 0.972 159 D CA 1.653 55.596 54.000 -0.097 0.000 0.835 159 D CB 0.257 41.044 40.800 -0.021 0.000 0.966 159 D HN 0.261 nan 8.370 nan 0.000 0.476 160 F N -0.704 119.368 119.950 0.203 0.000 2.565 160 F HA 0.368 4.898 4.527 0.006 0.000 0.313 160 F C -0.567 175.365 175.800 0.221 0.000 1.091 160 F CA -1.258 56.851 58.000 0.182 0.000 0.915 160 F CB 2.042 41.107 39.000 0.108 0.000 1.208 160 F HN -0.318 nan 8.300 nan 0.000 0.453 161 F N 4.395 124.485 119.950 0.234 0.000 2.467 161 F HA 0.759 5.289 4.527 0.006 0.000 0.336 161 F C -1.303 174.562 175.800 0.109 0.000 1.123 161 F CA -0.749 57.312 58.000 0.102 0.000 0.964 161 F CB 0.759 39.792 39.000 0.054 0.000 1.136 161 F HN 0.282 nan 8.300 nan 0.000 0.447 162 I N 7.070 127.288 120.570 -0.588 0.000 2.378 162 I HA 0.453 4.627 4.170 0.006 0.000 0.291 162 I C -0.563 175.071 176.117 -0.805 0.000 0.992 162 I CA -0.551 60.450 61.300 -0.499 0.000 1.154 162 I CB 1.549 39.390 38.000 -0.264 0.000 1.315 162 I HN 0.748 nan 8.210 nan 0.000 0.448 166 G N -1.287 107.320 108.800 -0.322 0.000 2.421 166 G HA2 0.244 4.208 3.960 0.006 0.000 0.217 166 G HA3 0.244 4.208 3.960 0.006 0.000 0.217 166 G C 1.439 175.933 174.900 -0.676 0.000 1.143 166 G CA 2.979 47.722 45.100 -0.595 0.000 0.784 166 G HN 1.632 nan 8.290 nan 0.000 0.541 167 T N -3.837 110.398 114.554 -0.533 0.000 2.992 167 T HA 0.154 4.507 4.350 0.006 0.000 0.255 167 T C 0.613 175.178 174.700 -0.226 0.000 0.938 167 T CA 0.832 62.694 62.100 -0.396 0.000 0.895 167 T CB 0.260 68.894 68.868 -0.390 0.000 1.221 167 T HN 0.116 nan 8.240 nan 0.000 0.512 168 D N 1.961 122.212 120.400 -0.247 0.000 2.802 168 D HA -0.176 4.468 4.640 0.006 0.000 0.229 168 D C 0.893 177.214 176.300 0.034 0.000 1.203 168 D CA 0.713 54.647 54.000 -0.110 0.000 0.712 168 D CB -1.718 39.030 40.800 -0.087 0.000 0.973 168 D HN 0.816 nan 8.370 nan 0.000 0.407 169 I N -1.636 118.972 120.570 0.064 0.000 2.454 169 I HA -0.217 3.957 4.170 0.006 0.000 0.254 169 I C 1.778 177.944 176.117 0.082 0.000 1.156 169 I CA 0.954 62.300 61.300 0.076 0.000 1.433 169 I CB -0.275 37.768 38.000 0.071 0.000 1.082 169 I HN 0.042 nan 8.210 nan 0.000 0.432 170 K N 1.111 121.585 120.400 0.124 0.000 2.487 170 K HA -0.005 4.319 4.320 0.006 0.000 0.192 170 K C 0.435 177.089 176.600 0.090 0.000 1.027 170 K CA 0.379 56.665 56.287 -0.001 0.000 1.054 170 K CB -0.373 32.049 32.500 -0.130 0.000 0.824 170 K HN 0.310 nan 8.250 nan 0.000 0.510 171 N N 1.276 120.010 118.700 0.057 0.000 2.727 171 N HA -0.187 4.557 4.740 0.006 0.000 0.249 171 N C 0.242 175.658 175.510 -0.156 0.000 1.048 171 N CA 0.284 53.326 53.050 -0.013 0.000 0.714 171 N CB -1.374 37.126 38.487 0.021 0.000 0.959 171 N HN 0.247 nan 8.380 nan 0.000 0.544 172 L N -1.238 119.837 121.223 -0.247 0.000 2.275 172 L HA -0.111 4.233 4.340 0.006 0.000 0.215 172 L C 2.058 178.661 176.870 -0.446 0.000 1.119 172 L CA 1.207 55.711 54.840 -0.559 0.000 0.790 172 L CB -0.437 41.218 42.059 -0.672 0.000 0.919 172 L HN 0.224 nan 8.230 nan 0.000 0.443 173 S N 0.463 115.996 115.700 -0.278 0.000 2.368 173 S HA -0.194 4.280 4.470 0.006 0.000 0.225 173 S C 1.935 176.360 174.600 -0.291 0.000 1.030 173 S CA 1.302 59.355 58.200 -0.245 0.000 0.999 173 S CB -0.253 62.843 63.200 -0.174 0.000 0.844 173 S HN 0.360 nan 8.310 nan 0.000 0.459 174 L N 1.339 122.346 121.223 -0.360 0.000 2.027 174 L HA -0.186 4.158 4.340 0.006 0.000 0.206 174 L C 2.622 179.147 176.870 -0.575 0.000 1.074 174 L CA 1.812 56.288 54.840 -0.606 0.000 0.745 174 L CB -0.457 41.237 42.059 -0.608 0.000 0.898 174 L HN 0.273 nan 8.230 nan 0.000 0.433 175 Q N 0.437 119.949 119.800 -0.481 0.000 2.061 175 Q HA -0.247 4.097 4.340 0.006 0.000 0.204 175 Q C 1.908 177.729 176.000 -0.299 0.000 0.984 175 Q CA 2.429 57.983 55.803 -0.415 0.000 0.846 175 Q CB -0.494 27.821 28.738 -0.705 0.000 0.902 175 Q HN 0.657 nan 8.270 nan 0.000 0.421 176 I N 0.219 120.591 120.570 -0.331 0.000 2.202 176 I HA -0.217 3.956 4.170 0.006 0.000 0.242 176 I C 2.317 178.318 176.117 -0.193 0.000 1.091 176 I CA 0.926 62.085 61.300 -0.235 0.000 1.368 176 I CB -0.559 37.290 38.000 -0.251 0.000 1.058 176 I HN 0.370 nan 8.210 nan 0.000 0.410 177 A N 0.703 123.418 122.820 -0.176 0.000 1.933 177 A HA -0.241 4.082 4.320 0.006 0.000 0.218 177 A C 2.474 180.043 177.584 -0.025 0.000 1.175 177 A CA 2.171 54.162 52.037 -0.076 0.000 0.628 177 A CB -0.873 18.169 19.000 0.071 0.000 0.814 177 A HN 0.534 nan 8.150 nan 0.000 0.444 178 S N -0.159 115.517 115.700 -0.040 0.000 2.442 178 S HA -0.161 4.313 4.470 0.006 0.000 0.236 178 S C 1.456 176.039 174.600 -0.029 0.000 1.007 178 S CA 1.430 59.641 58.200 0.018 0.000 0.965 178 S CB -0.422 62.757 63.200 -0.036 0.000 0.773 178 S HN 0.684 nan 8.310 nan 0.000 0.504 179 E N 0.386 120.544 120.200 -0.070 0.000 2.371 179 E HA 0.218 4.572 4.350 0.006 0.000 0.194 179 E C 0.014 176.559 176.600 -0.092 0.000 1.012 179 E CA 0.030 56.391 56.400 -0.065 0.000 0.860 179 E CB -0.006 29.653 29.700 -0.068 0.000 0.811 179 E HN 0.562 nan 8.360 nan 0.000 0.502 180 L N 1.913 123.054 121.223 -0.136 0.000 2.399 180 L HA 0.285 4.629 4.340 0.006 0.000 0.266 180 L C -2.107 174.717 176.870 -0.077 0.000 1.114 180 L CA -2.301 52.431 54.840 -0.180 0.000 0.804 180 L CB 0.136 41.995 42.059 -0.334 0.000 1.146 180 L HN -0.223 nan 8.230 nan 0.000 0.451 181 P HA 0.003 nan 4.420 nan 0.000 0.266 181 P C -0.018 177.299 177.300 0.028 0.000 1.195 181 P CA -0.247 62.865 63.100 0.021 0.000 0.768 181 P CB 0.412 32.148 31.700 0.061 0.000 0.838 182 K N 0.517 120.933 120.400 0.027 0.000 2.442 182 K HA -0.090 4.233 4.320 0.006 0.000 0.198 182 K C 0.829 177.461 176.600 0.054 0.000 1.044 182 K CA 1.546 57.854 56.287 0.035 0.000 0.948 182 K CB -0.690 31.840 32.500 0.050 0.000 0.762 182 K HN 0.457 nan 8.250 nan 0.000 0.472 183 T N -1.891 112.701 114.554 0.063 0.000 3.086 183 T HA 0.174 4.527 4.350 0.006 0.000 0.250 183 T C 0.330 175.089 174.700 0.099 0.000 1.074 183 T CA -0.493 61.650 62.100 0.070 0.000 0.988 183 T CB 0.168 69.072 68.868 0.060 0.000 0.988 183 T HN -0.070 nan 8.240 nan 0.000 0.530 184 K N 1.921 122.399 120.400 0.131 0.000 2.201 184 K HA 0.462 4.786 4.320 0.006 0.000 0.278 184 K C -0.184 176.543 176.600 0.212 0.000 1.027 184 K CA -0.605 55.809 56.287 0.210 0.000 0.909 184 K CB 1.521 34.233 32.500 0.353 0.000 1.062 184 K HN 0.376 nan 8.250 nan 0.000 0.465 185 I N 4.710 125.413 120.570 0.223 0.000 2.371 185 I HA 0.229 4.403 4.170 0.006 0.000 0.290 185 I C 0.234 176.551 176.117 0.334 0.000 1.028 185 I CA -0.304 61.141 61.300 0.243 0.000 1.345 185 I CB 0.340 38.475 38.000 0.225 0.000 1.407 185 I HN 0.287 nan 8.210 nan 0.000 0.501 186 I N 5.901 126.631 120.570 0.268 0.000 2.410 186 I HA 0.217 4.391 4.170 0.006 0.000 0.286 186 I C 0.060 176.231 176.117 0.090 0.000 1.009 186 I CA -0.368 61.065 61.300 0.221 0.000 1.111 186 I CB 1.787 39.867 38.000 0.133 0.000 1.262 186 I HN 0.555 nan 8.210 nan 0.000 0.443 187 S N 6.905 122.591 115.700 -0.023 0.000 2.554 187 S HA 0.778 5.252 4.470 0.006 0.000 0.278 187 S C -0.526 174.029 174.600 -0.075 0.000 1.242 187 S CA -0.628 57.486 58.200 -0.144 0.000 1.051 187 S CB 1.392 64.305 63.200 -0.477 0.000 0.986 187 S HN 0.469 nan 8.310 nan 0.000 0.502 188 I N 1.728 122.272 120.570 -0.043 0.000 2.466 188 I HA 0.578 4.751 4.170 0.006 0.000 0.289 188 I C -0.200 175.906 176.117 -0.018 0.000 1.026 188 I CA -0.940 60.278 61.300 -0.136 0.000 1.078 188 I CB 1.946 39.891 38.000 -0.091 0.000 1.249 188 I HN 0.851 nan 8.210 nan 0.000 0.429 189 A N 4.278 127.016 122.820 -0.137 0.000 2.303 189 A HA 0.861 5.185 4.320 0.006 0.000 0.320 189 A C -0.374 177.200 177.584 -0.017 0.000 1.192 189 A CA -0.401 51.661 52.037 0.042 0.000 0.821 189 A CB 1.576 20.672 19.000 0.160 0.000 1.188 189 A HN 0.661 nan 8.150 nan 0.000 0.492 190 T N 0.190 114.767 114.554 0.038 0.000 2.787 190 T HA 0.665 5.018 4.350 0.006 0.000 0.297 190 T C -0.106 174.618 174.700 0.040 0.000 1.221 190 T CA 0.225 62.320 62.100 -0.008 0.000 1.006 190 T CB 1.359 70.197 68.868 -0.050 0.000 1.328 190 T HN 1.488 nan 8.240 nan 0.000 0.509 191 S N 0.230 115.925 115.700 -0.007 0.000 2.722 191 S HA 0.440 4.914 4.470 0.006 0.000 0.292 191 S C 1.447 176.079 174.600 0.054 0.000 1.135 191 S CA 0.212 58.457 58.200 0.076 0.000 1.003 191 S CB 1.243 64.538 63.200 0.158 0.000 1.067 191 S HN 1.012 nan 8.310 nan 0.000 0.546 192 S N 0.576 116.337 115.700 0.101 0.000 2.595 192 S HA -0.024 4.450 4.470 0.006 0.000 0.235 192 S C 1.169 175.812 174.600 0.072 0.000 0.974 192 S CA 0.626 58.871 58.200 0.075 0.000 0.942 192 S CB -0.764 62.481 63.200 0.075 0.000 0.766 192 S HN 0.601 nan 8.310 nan 0.000 0.536 193 S N 1.999 117.753 115.700 0.090 0.000 2.593 193 S HA 0.182 4.655 4.470 0.006 0.000 0.217 193 S C 0.562 175.136 174.600 -0.042 0.000 0.966 193 S CA -0.406 57.830 58.200 0.060 0.000 0.914 193 S CB -0.450 62.856 63.200 0.176 0.000 0.776 193 S HN 0.632 nan 8.310 nan 0.000 0.523 194 N N 3.576 122.233 118.700 -0.071 0.000 2.434 194 N HA 0.036 4.780 4.740 0.006 0.000 0.268 194 N C -1.746 173.749 175.510 -0.026 0.000 1.256 194 N CA -1.386 51.619 53.050 -0.074 0.000 0.914 194 N CB 1.113 39.558 38.487 -0.070 0.000 1.088 194 N HN 0.088 nan 8.380 nan 0.000 0.478 195 P HA 0.002 nan 4.420 nan 0.000 0.237 195 P C -0.188 177.117 177.300 0.007 0.000 1.178 195 P CA 0.686 63.790 63.100 0.007 0.000 0.766 195 P CB 0.407 32.121 31.700 0.024 0.000 0.876 196 N N -0.344 118.357 118.700 0.002 0.000 2.235 196 N HA 0.037 4.781 4.740 0.006 0.000 0.209 196 N C 1.418 176.927 175.510 -0.002 0.000 1.122 196 N CA -0.198 52.852 53.050 -0.000 0.000 0.845 196 N CB 0.033 38.520 38.487 -0.001 0.000 1.004 196 N HN 0.078 nan 8.380 nan 0.000 0.499 197 L N 1.953 123.176 121.223 0.001 0.000 2.042 197 L HA -0.136 4.207 4.340 0.006 0.000 0.210 197 L C 2.335 179.215 176.870 0.016 0.000 1.076 197 L CA 1.866 56.710 54.840 0.007 0.000 0.749 197 L CB -0.397 41.668 42.059 0.010 0.000 0.893 197 L HN 0.032 nan 8.230 nan 0.000 0.432 198 K N -0.668 119.741 120.400 0.015 0.000 2.057 198 K HA -0.272 4.052 4.320 0.006 0.000 0.207 198 K C 2.284 178.902 176.600 0.030 0.000 1.049 198 K CA 1.712 58.011 56.287 0.019 0.000 0.931 198 K CB -0.109 32.399 32.500 0.013 0.000 0.714 198 K HN 0.131 nan 8.250 nan 0.000 0.440 199 K N 1.062 121.477 120.400 0.025 0.000 2.057 199 K HA -0.136 4.188 4.320 0.006 0.000 0.207 199 K C 1.975 178.619 176.600 0.073 0.000 1.049 199 K CA 1.168 57.478 56.287 0.039 0.000 0.931 199 K CB -0.532 31.975 32.500 0.013 0.000 0.714 199 K HN 0.182 nan 8.250 nan 0.000 0.440 200 L N 1.239 122.492 121.223 0.049 0.000 2.083 200 L HA -0.155 4.189 4.340 0.006 0.000 0.209 200 L C 2.087 179.040 176.870 0.138 0.000 1.083 200 L CA 1.759 56.648 54.840 0.082 0.000 0.752 200 L CB -0.457 41.615 42.059 0.023 0.000 0.899 200 L HN 0.337 nan 8.230 nan 0.000 0.433 201 Q N -0.826 119.022 119.800 0.080 0.000 2.079 201 Q HA -0.249 4.095 4.340 0.006 0.000 0.200 201 Q C 2.222 178.262 176.000 0.066 0.000 0.974 201 Q CA 1.707 57.545 55.803 0.058 0.000 0.840 201 Q CB -0.191 28.565 28.738 0.030 0.000 0.898 201 Q HN 0.495 nan 8.270 nan 0.000 0.430 202 K N 0.565 121.014 120.400 0.081 0.000 2.026 202 K HA -0.200 4.123 4.320 0.006 0.000 0.208 202 K C 1.904 178.568 176.600 0.107 0.000 1.048 202 K CA 1.302 57.633 56.287 0.073 0.000 0.929 202 K CB -0.241 32.303 32.500 0.072 0.000 0.713 202 K HN 0.130 nan 8.250 nan 0.000 0.439 203 F N 1.208 121.175 119.950 0.028 0.000 2.069 203 F HA -0.232 4.298 4.527 0.005 0.000 0.298 203 F C 2.067 177.945 175.800 0.130 0.000 1.113 203 F CA 1.893 59.943 58.000 0.084 0.000 1.214 203 F CB -0.477 38.565 39.000 0.070 0.000 0.978 203 F HN 0.132 nan 8.300 nan 0.000 0.474 204 A N 0.091 122.967 122.820 0.093 0.000 1.908 204 A HA -0.256 4.068 4.320 0.006 0.000 0.218 204 A C 2.262 179.789 177.584 -0.095 0.000 1.181 204 A CA 1.915 53.932 52.037 -0.032 0.000 0.627 204 A CB -0.895 18.129 19.000 0.041 0.000 0.818 204 A HN 0.488 nan 8.150 nan 0.000 0.445 205 K N -0.677 119.681 120.400 -0.070 0.000 2.280 205 K HA -0.002 4.321 4.320 0.006 0.000 0.202 205 K C 1.469 177.980 176.600 -0.150 0.000 1.047 205 K CA 0.937 57.173 56.287 -0.086 0.000 0.942 205 K CB -0.243 32.225 32.500 -0.053 0.000 0.739 205 K HN 0.526 nan 8.250 nan 0.000 0.457 206 L N -0.056 121.018 121.223 -0.249 0.000 2.492 206 L HA -0.024 4.320 4.340 0.006 0.000 0.223 206 L C 0.287 176.768 176.870 -0.648 0.000 1.132 206 L CA 0.250 54.833 54.840 -0.429 0.000 0.850 206 L CB 0.045 41.795 42.059 -0.514 0.000 0.966 206 L HN 0.141 nan 8.230 nan 0.000 0.454 207 H N 0.031 118.943 119.070 -0.263 0.000 2.887 207 H HA 0.144 4.704 4.556 0.006 0.000 0.300 207 H C 0.247 175.488 175.328 -0.146 0.000 1.038 207 H CA -0.377 55.530 56.048 -0.236 0.000 1.352 207 H CB 0.970 30.504 29.762 -0.380 0.000 1.473 207 H HN 0.135 nan 8.280 nan 0.000 0.503 208 N N 2.101 120.794 118.700 -0.011 0.000 2.520 208 N HA -0.180 4.564 4.740 0.006 0.000 0.185 208 N C 0.851 176.377 175.510 0.027 0.000 1.068 208 N CA 0.566 53.613 53.050 -0.005 0.000 0.911 208 N CB -0.023 38.458 38.487 -0.010 0.000 0.961 208 N HN 0.476 nan 8.380 nan 0.000 0.446 209 N N 0.542 119.270 118.700 0.047 0.000 2.461 209 N HA -0.038 4.706 4.740 0.006 0.000 0.188 209 N C -0.143 175.411 175.510 0.073 0.000 1.134 209 N CA 0.114 53.205 53.050 0.068 0.000 0.878 209 N CB 0.163 38.693 38.487 0.071 0.000 0.972 209 N HN 0.328 nan 8.380 nan 0.000 0.456 210 I N 1.046 121.636 120.570 0.034 0.000 2.354 210 I HA 0.252 4.426 4.170 0.006 0.000 0.292 210 I C -0.088 176.012 176.117 -0.028 0.000 0.989 210 I CA -1.004 60.304 61.300 0.013 0.000 1.188 210 I CB 1.490 39.482 38.000 -0.014 0.000 1.342 210 I HN -0.132 nan 8.210 nan 0.000 0.457 211 R N 6.270 126.731 120.500 -0.064 0.000 2.360 211 R HA 0.503 4.847 4.340 0.006 0.000 0.318 211 R C -1.677 174.392 176.300 -0.385 0.000 0.950 211 R CA -0.633 55.323 56.100 -0.241 0.000 0.837 211 R CB 1.042 31.204 30.300 -0.230 0.000 1.165 211 R HN 0.524 nan 8.270 nan 0.000 0.458 212 L N 5.574 126.573 121.223 -0.374 0.000 2.275 212 L HA 0.569 4.913 4.340 0.006 0.000 0.288 212 L C -1.556 175.083 176.870 -0.385 0.000 1.046 212 L CA -0.006 54.682 54.840 -0.253 0.000 0.805 212 L CB 0.487 42.486 42.059 -0.100 0.000 1.193 212 L HN 0.618 nan 8.230 nan 0.000 0.426 213 F N 6.198 126.151 119.950 0.006 0.000 2.375 213 F HA 0.506 5.037 4.527 0.006 0.000 0.361 213 F C 0.022 175.869 175.800 0.079 0.000 1.117 213 F CA -0.477 57.561 58.000 0.062 0.000 1.037 213 F CB 1.066 40.090 39.000 0.040 0.000 1.192 213 F HN 0.270 nan 8.300 nan 0.000 0.452 214 I N 3.858 124.568 120.570 0.234 0.000 2.331 214 I HA 0.211 4.385 4.170 0.006 0.000 0.292 214 I C -0.303 175.925 176.117 0.185 0.000 0.998 214 I CA -0.504 60.895 61.300 0.165 0.000 1.267 214 I CB 0.997 39.056 38.000 0.098 0.000 1.386 214 I HN 0.578 nan 8.210 nan 0.000 0.476 215 D N 2.993 123.497 120.400 0.174 0.000 2.708 215 D HA -0.260 4.384 4.640 0.006 0.000 0.236 215 D C 0.116 176.510 176.300 0.156 0.000 1.146 215 D CA 0.875 54.969 54.000 0.156 0.000 0.662 215 D CB -1.414 39.451 40.800 0.108 0.000 1.059 215 D HN 0.622 nan 8.370 nan 0.000 0.428 216 H N 0.283 119.419 119.070 0.110 0.000 2.815 216 H HA 0.116 4.676 4.556 0.006 0.000 0.350 216 H C 1.368 176.709 175.328 0.022 0.000 1.080 216 H CA 0.779 56.866 56.048 0.066 0.000 1.433 216 H CB 0.694 30.473 29.762 0.028 0.000 1.432 216 H HN 0.059 nan 8.280 nan 0.000 0.592 217 E N 2.087 122.115 120.200 -0.287 0.000 2.474 217 E HA -0.028 4.325 4.350 0.006 0.000 0.194 217 E C -0.141 176.411 176.600 -0.081 0.000 1.041 217 E CA 0.106 56.420 56.400 -0.143 0.000 0.874 217 E CB 0.400 29.997 29.700 -0.172 0.000 0.914 217 E HN 0.376 nan 8.360 nan 0.000 0.498 218 N N 0.957 119.685 118.700 0.047 0.000 2.707 218 N HA 0.078 4.822 4.740 0.006 0.000 0.249 218 N C 0.369 175.885 175.510 0.009 0.000 1.299 218 N CA -0.081 52.975 53.050 0.009 0.000 0.769 218 N CB 0.362 38.812 38.487 -0.060 0.000 1.236 218 N HN -0.063 nan 8.380 nan 0.000 0.524 219 I N 0.895 121.413 120.570 -0.087 0.000 2.361 219 I HA -0.158 4.016 4.170 0.006 0.000 0.251 219 I C 2.234 178.124 176.117 -0.379 0.000 1.133 219 I CA 0.872 62.089 61.300 -0.139 0.000 1.413 219 I CB -1.221 36.861 38.000 0.137 0.000 1.073 219 I HN 0.436 nan 8.210 nan 0.000 0.424 220 A N 0.992 123.374 122.820 -0.730 0.000 1.883 220 A HA -0.275 4.049 4.320 0.006 0.000 0.217 220 A C 2.483 179.838 177.584 -0.382 0.000 1.186 220 A CA 2.114 53.708 52.037 -0.739 0.000 0.624 220 A CB -0.614 17.723 19.000 -1.106 0.000 0.822 220 A HN 0.397 nan 8.150 nan 0.000 0.444 221 K N -0.441 119.768 120.400 -0.320 0.000 2.032 221 K HA -0.073 4.251 4.320 0.006 0.000 0.209 221 K C 0.778 177.231 176.600 -0.245 0.000 1.048 221 K CA 0.660 56.821 56.287 -0.209 0.000 0.927 221 K CB -0.435 31.990 32.500 -0.125 0.000 0.712 221 K HN 0.494 nan 8.250 nan 0.000 0.441 225 E N -0.071 120.108 120.200 -0.035 0.000 2.502 225 E HA 0.218 4.572 4.350 0.006 0.000 0.194 225 E C -0.517 176.140 176.600 0.096 0.000 1.062 225 E CA 0.325 56.734 56.400 0.017 0.000 0.867 225 E CB 0.384 30.118 29.700 0.058 0.000 0.888 225 E HN 0.097 nan 8.360 nan 0.000 0.510 226 S N 0.532 116.296 115.700 0.106 0.000 2.503 226 S HA 0.226 4.700 4.470 0.006 0.000 0.301 226 S C 0.543 175.184 174.600 0.067 0.000 1.087 226 S CA -0.856 57.445 58.200 0.168 0.000 1.042 226 S CB 1.514 64.859 63.200 0.241 0.000 1.043 226 S HN 0.095 nan 8.310 nan 0.000 0.489 227 N N 1.746 120.454 118.700 0.014 0.000 2.106 227 N HA -0.011 4.733 4.740 0.006 0.000 0.188 227 N C 0.281 175.766 175.510 -0.042 0.000 1.029 227 N CA 1.155 54.174 53.050 -0.051 0.000 0.848 227 N CB 0.026 38.432 38.487 -0.134 0.000 1.007 227 N HN 0.545 nan 8.380 nan 0.000 0.423 228 K N 0.138 120.497 120.400 -0.069 0.000 2.468 228 K HA 0.412 4.735 4.320 0.006 0.000 0.252 228 K C -1.355 175.382 176.600 0.228 0.000 0.932 228 K CA -0.467 55.843 56.287 0.038 0.000 0.794 228 K CB 1.387 33.833 32.500 -0.090 0.000 1.241 228 K HN -0.134 nan 8.250 nan 0.000 0.428 229 L N 4.700 126.124 121.223 0.335 0.000 2.334 229 L HA 0.577 4.921 4.340 0.006 0.000 0.275 229 L C -0.278 176.822 176.870 0.384 0.000 1.036 229 L CA -1.077 54.014 54.840 0.417 0.000 0.807 229 L CB 1.362 43.668 42.059 0.412 0.000 1.231 229 L HN 0.526 nan 8.230 nan 0.000 0.438 230 I N 4.215 124.954 120.570 0.283 0.000 2.420 230 I HA 0.431 4.605 4.170 0.006 0.000 0.282 230 I C -0.399 175.765 176.117 0.078 0.000 1.019 230 I CA -0.286 61.121 61.300 0.179 0.000 1.130 230 I CB 1.330 39.389 38.000 0.099 0.000 1.262 230 I HN 0.507 nan 8.210 nan 0.000 0.454 231 I N 2.226 122.855 120.570 0.098 0.000 2.828 231 I HA 0.648 4.822 4.170 0.006 0.000 0.302 231 I C 0.242 176.374 176.117 0.025 0.000 1.101 231 I CA -0.756 60.558 61.300 0.023 0.000 1.031 231 I CB 2.199 40.191 38.000 -0.013 0.000 1.231 231 I HN 0.470 nan 8.210 nan 0.000 0.427 232 S N 2.538 118.236 115.700 -0.003 0.000 2.584 232 S HA 0.499 4.973 4.470 0.006 0.000 0.270 232 S C 0.546 175.153 174.600 0.012 0.000 1.346 232 S CA -0.264 57.953 58.200 0.029 0.000 1.018 232 S CB 1.280 64.460 63.200 -0.033 0.000 0.899 232 S HN 1.009 nan 8.310 nan 0.000 0.542 233 A N 1.768 124.617 122.820 0.049 0.000 3.118 233 A HA 0.520 4.844 4.320 0.006 0.000 0.256 233 A C 0.854 178.469 177.584 0.050 0.000 1.667 233 A CA -0.294 51.778 52.037 0.057 0.000 1.338 233 A CB -1.432 17.616 19.000 0.079 0.000 1.127 233 A HN 1.002 nan 8.150 nan 0.000 0.634 234 S N -1.271 114.431 115.700 0.003 0.000 3.379 234 S HA 0.410 4.884 4.470 0.006 0.000 0.273 234 S C 1.192 175.773 174.600 -0.032 0.000 1.027 234 S CA 0.383 58.577 58.200 -0.011 0.000 1.098 234 S CB 0.204 63.369 63.200 -0.059 0.000 1.317 234 S HN 0.217 nan 8.310 nan 0.000 0.715 235 S N 0.976 116.640 115.700 -0.060 0.000 2.419 235 S HA -0.013 4.460 4.470 0.006 0.000 0.235 235 S C 1.775 176.300 174.600 -0.126 0.000 1.019 235 S CA 1.260 59.411 58.200 -0.082 0.000 0.982 235 S CB -0.972 62.175 63.200 -0.089 0.000 0.789 235 S HN 0.488 nan 8.310 nan 0.000 0.490 236 L N 0.905 122.058 121.223 -0.117 0.000 2.127 236 L HA -0.115 4.229 4.340 0.006 0.000 0.211 236 L C 2.249 178.974 176.870 -0.242 0.000 1.089 236 L CA 0.708 55.461 54.840 -0.145 0.000 0.757 236 L CB -0.692 41.319 42.059 -0.081 0.000 0.899 236 L HN 0.208 nan 8.230 nan 0.000 0.434 237 V N -0.134 119.646 119.914 -0.223 0.000 2.295 237 V HA -0.277 3.847 4.120 0.006 0.000 0.246 237 V C 2.195 178.189 176.094 -0.167 0.000 1.049 237 V CA 1.937 64.061 62.300 -0.293 0.000 1.024 237 V CB -0.615 31.152 31.823 -0.093 0.000 0.648 237 V HN 0.481 nan 8.190 nan 0.000 0.447 238 N N 0.058 118.727 118.700 -0.050 0.000 2.166 238 N HA -0.155 4.588 4.740 0.006 0.000 0.186 238 N C 1.834 177.345 175.510 0.002 0.000 1.019 238 N CA 1.384 54.503 53.050 0.114 0.000 0.856 238 N CB -0.234 38.282 38.487 0.047 0.000 0.993 238 N HN 0.609 nan 8.380 nan 0.000 0.426 239 E N 0.428 120.465 120.200 -0.270 0.000 2.051 239 E HA -0.086 4.268 4.350 0.006 0.000 0.192 239 E C 1.956 178.429 176.600 -0.212 0.000 0.991 239 E CA 1.254 57.346 56.400 -0.514 0.000 0.799 239 E CB -0.142 29.030 29.700 -0.880 0.000 0.748 239 E HN 0.354 nan 8.360 nan 0.000 0.449 240 A N 1.132 123.825 122.820 -0.213 0.000 1.933 240 A HA -0.161 4.163 4.320 0.006 0.000 0.218 240 A C 2.208 179.794 177.584 0.003 0.000 1.175 240 A CA 1.081 53.018 52.037 -0.166 0.000 0.628 240 A CB -0.665 17.994 19.000 -0.568 0.000 0.814 240 A HN 0.130 nan 8.150 nan 0.000 0.444 241 L N -1.202 120.027 121.223 0.010 0.000 2.046 241 L HA -0.181 4.162 4.340 0.006 0.000 0.208 241 L C 2.543 179.442 176.870 0.049 0.000 1.077 241 L CA 1.186 56.066 54.840 0.068 0.000 0.747 241 L CB -0.520 41.494 42.059 -0.075 0.000 0.896 241 L HN 0.449 nan 8.230 nan 0.000 0.432 242 L N -0.215 121.097 121.223 0.149 0.000 2.083 242 L HA -0.172 4.172 4.340 0.006 0.000 0.209 242 L C 2.082 179.009 176.870 0.094 0.000 1.083 242 L CA 1.687 56.633 54.840 0.178 0.000 0.752 242 L CB -0.251 41.854 42.059 0.077 0.000 0.899 242 L HN 0.145 nan 8.230 nan 0.000 0.433 243 L N -0.650 120.626 121.223 0.088 0.000 2.599 243 L HA -0.004 4.340 4.340 0.006 0.000 0.230 243 L C 0.801 177.727 176.870 0.093 0.000 1.141 243 L CA 0.100 54.993 54.840 0.088 0.000 0.877 243 L CB -0.426 41.690 42.059 0.094 0.000 1.009 243 L HN 0.243 nan 8.230 nan 0.000 0.447 244 K N -0.236 120.231 120.400 0.112 0.000 3.035 244 K HA -0.198 4.126 4.320 0.006 0.000 0.262 244 K C 0.402 177.099 176.600 0.161 0.000 1.024 244 K CA 0.345 56.709 56.287 0.129 0.000 0.748 244 K CB -1.627 30.923 32.500 0.084 0.000 1.247 244 K HN 0.389 nan 8.250 nan 0.000 0.482 245 A N 1.227 124.180 122.820 0.221 0.000 2.332 245 A HA 0.299 4.623 4.320 0.006 0.000 0.258 245 A C 0.307 178.105 177.584 0.357 0.000 1.087 245 A CA -0.296 51.893 52.037 0.252 0.000 0.802 245 A CB 0.456 19.598 19.000 0.236 0.000 1.042 245 A HN 0.359 nan 8.150 nan 0.000 0.489 246 N N 0.473 119.322 118.700 0.249 0.000 2.422 246 N HA 0.531 5.275 4.740 0.006 0.000 0.264 246 N C -1.018 174.691 175.510 0.331 0.000 1.063 246 N CA -0.162 53.007 53.050 0.198 0.000 0.959 246 N CB -0.096 38.440 38.487 0.082 0.000 1.087 246 N HN 0.488 nan 8.380 nan 0.000 0.483 247 F N 0.586 120.678 119.950 0.238 0.000 2.645 247 F HA 0.565 5.096 4.527 0.007 0.000 0.310 247 F C -0.706 175.230 175.800 0.227 0.000 1.102 247 F CA -1.228 56.896 58.000 0.207 0.000 0.952 247 F CB 1.253 40.343 39.000 0.150 0.000 1.326 247 F HN 0.246 nan 8.300 nan 0.000 0.456 248 K N 2.098 122.722 120.400 0.374 0.000 2.182 248 K HA 0.851 5.175 4.320 0.006 0.000 0.262 248 K C -1.276 175.524 176.600 0.333 0.000 0.957 248 K CA -0.770 55.670 56.287 0.255 0.000 0.842 248 K CB 1.764 34.377 32.500 0.189 0.000 1.099 248 K HN 1.046 nan 8.250 nan 0.000 0.438 249 A N 4.512 127.481 122.820 0.249 0.000 2.324 249 A HA 0.576 4.900 4.320 0.006 0.000 0.330 249 A C -0.846 176.778 177.584 0.067 0.000 1.165 249 A CA -0.884 51.270 52.037 0.195 0.000 0.813 249 A CB 0.618 19.742 19.000 0.207 0.000 1.197 249 A HN 0.605 nan 8.150 nan 0.000 0.484 250 I N 1.463 122.071 120.570 0.063 0.000 2.339 250 I HA 0.206 4.380 4.170 0.006 0.000 0.290 250 I C 0.029 176.172 176.117 0.044 0.000 0.994 250 I CA -0.832 60.499 61.300 0.051 0.000 1.191 250 I CB 0.797 38.846 38.000 0.083 0.000 1.343 250 I HN 0.646 nan 8.210 nan 0.000 0.458 251 C N 7.456 126.728 119.300 -0.048 0.000 2.345 251 C HA 0.144 4.608 4.460 0.006 0.000 0.349 251 C C 1.605 176.664 174.990 0.116 0.000 1.130 251 C CA -0.273 58.750 59.018 0.009 0.000 1.574 251 C CB -1.469 26.216 27.740 -0.091 0.000 2.108 251 C HN 0.774 nan 8.230 nan 0.000 0.516 252 Y N 4.659 124.976 120.300 0.030 0.000 2.184 252 Y HA 0.137 4.690 4.550 0.006 0.000 0.290 252 Y C 1.144 177.077 175.900 0.055 0.000 1.129 252 Y CA 2.272 60.390 58.100 0.029 0.000 1.144 252 Y CB 0.312 38.767 38.460 -0.010 0.000 0.995 252 Y HN 0.563 nan 8.280 nan 0.000 0.513 253 V N -4.015 116.062 119.914 0.271 0.000 3.181 253 V HA 0.353 4.477 4.120 0.006 0.000 0.308 253 V C 0.519 176.694 176.094 0.136 0.000 1.214 253 V CA -1.403 61.012 62.300 0.192 0.000 1.053 253 V CB 1.994 33.948 31.823 0.219 0.000 1.069 253 V HN -0.056 nan 8.190 nan 0.000 0.441 254 K N 1.043 121.501 120.400 0.097 0.000 2.103 254 K HA -0.179 4.144 4.320 0.006 0.000 0.207 254 K C 1.721 178.348 176.600 0.044 0.000 1.048 254 K CA 2.224 58.552 56.287 0.068 0.000 0.930 254 K CB -0.357 32.166 32.500 0.040 0.000 0.716 254 K HN 0.987 nan 8.250 nan 0.000 0.444 255 N N 0.786 119.496 118.700 0.017 0.000 2.519 255 N HA -0.193 4.551 4.740 0.006 0.000 0.186 255 N C 1.011 176.537 175.510 0.026 0.000 1.062 255 N CA 1.140 54.167 53.050 -0.039 0.000 0.910 255 N CB -0.155 38.216 38.487 -0.194 0.000 0.958 255 N HN 0.306 nan 8.380 nan 0.000 0.445 256 Q N -0.373 119.470 119.800 0.073 0.000 2.360 256 Q HA 0.113 4.457 4.340 0.006 0.000 0.202 256 Q C 0.938 176.986 176.000 0.081 0.000 0.915 256 Q CA 0.065 55.922 55.803 0.091 0.000 0.943 256 Q CB 0.147 28.952 28.738 0.112 0.000 1.064 256 Q HN 0.600 nan 8.270 nan 0.000 0.511 257 E N 0.521 120.765 120.200 0.074 0.000 2.110 257 E HA -0.147 4.206 4.350 0.006 0.000 0.193 257 E C 1.800 178.401 176.600 0.001 0.000 0.988 257 E CA 1.124 57.583 56.400 0.098 0.000 0.804 257 E CB 0.129 29.875 29.700 0.077 0.000 0.745 257 E HN 0.190 nan 8.360 nan 0.000 0.458 258 S N 0.375 115.987 115.700 -0.148 0.000 2.356 258 S HA -0.148 4.326 4.470 0.006 0.000 0.223 258 S C 2.157 176.436 174.600 -0.534 0.000 1.032 258 S CA 1.522 59.429 58.200 -0.488 0.000 1.005 258 S CB -0.373 62.311 63.200 -0.859 0.000 0.867 258 S HN 0.286 nan 8.310 nan 0.000 0.449 259 T N 2.417 116.816 114.554 -0.258 0.000 2.708 259 T HA -0.050 4.304 4.350 0.006 0.000 0.266 259 T C 2.168 176.984 174.700 0.194 0.000 1.037 259 T CA 1.253 63.414 62.100 0.101 0.000 1.146 259 T CB -0.568 68.421 68.868 0.203 0.000 0.865 259 T HN 0.461 nan 8.240 nan 0.000 0.435 260 A N 1.383 124.281 122.820 0.131 0.000 1.883 260 A HA -0.168 4.156 4.320 0.006 0.000 0.217 260 A C 2.564 180.275 177.584 0.210 0.000 1.186 260 A CA 2.290 54.409 52.037 0.136 0.000 0.624 260 A CB -1.377 17.686 19.000 0.105 0.000 0.822 260 A HN 0.487 nan 8.150 nan 0.000 0.444 261 T N -1.769 112.911 114.554 0.210 0.000 2.684 261 T HA -0.224 4.130 4.350 0.006 0.000 0.267 261 T C 1.493 176.319 174.700 0.211 0.000 1.036 261 T CA 1.617 63.832 62.100 0.192 0.000 1.148 261 T CB -0.373 68.558 68.868 0.104 0.000 0.863 261 T HN 0.744 nan 8.240 nan 0.000 0.436 262 W N 1.607 122.937 121.300 0.051 0.000 2.358 262 W HA -0.015 4.649 4.660 0.006 0.000 0.303 262 W C 1.771 178.372 176.519 0.137 0.000 1.208 262 W CA 0.801 58.210 57.345 0.107 0.000 1.274 262 W CB -0.505 29.058 29.460 0.172 0.000 1.138 262 W HN 0.157 nan 8.180 nan 0.000 0.515 263 L N 0.444 121.835 121.223 0.281 0.000 2.046 263 L HA -0.214 4.130 4.340 0.006 0.000 0.208 263 L C 2.746 179.659 176.870 0.071 0.000 1.077 263 L CA 1.461 56.368 54.840 0.112 0.000 0.747 263 L CB -1.407 40.752 42.059 0.167 0.000 0.896 263 L HN 0.105 nan 8.230 nan 0.000 0.432 264 A N 0.077 122.946 122.820 0.083 0.000 1.877 264 A HA -0.271 4.052 4.320 0.006 0.000 0.216 264 A C 2.397 179.971 177.584 -0.016 0.000 1.186 264 A CA 2.018 54.090 52.037 0.060 0.000 0.620 264 A CB -0.534 18.539 19.000 0.122 0.000 0.822 264 A HN 0.321 nan 8.150 nan 0.000 0.443 265 K N -0.453 119.921 120.400 -0.044 0.000 2.113 265 K HA -0.186 4.138 4.320 0.006 0.000 0.208 265 K C 1.215 177.698 176.600 -0.195 0.000 1.047 265 K CA 1.570 57.796 56.287 -0.102 0.000 0.928 265 K CB -0.064 32.381 32.500 -0.092 0.000 0.716 265 K HN 0.211 nan 8.250 nan 0.000 0.446 266 K N -0.726 119.490 120.400 -0.306 0.000 2.487 266 K HA 0.028 4.352 4.320 0.006 0.000 0.192 266 K C 0.836 177.264 176.600 -0.287 0.000 1.027 266 K CA 0.860 56.939 56.287 -0.346 0.000 1.054 266 K CB 0.677 32.845 32.500 -0.552 0.000 0.824 266 K HN 0.508 nan 8.250 nan 0.000 0.510 267 G N 1.061 109.736 108.800 -0.208 0.000 2.131 267 G HA2 -0.269 3.695 3.960 0.006 0.000 0.223 267 G HA3 -0.269 3.695 3.960 0.006 0.000 0.223 267 G C -0.301 174.412 174.900 -0.313 0.000 0.990 267 G CA -0.233 44.723 45.100 -0.240 0.000 0.671 267 G HN 0.251 nan 8.290 nan 0.000 0.521 268 Y N 1.089 121.262 120.300 -0.211 0.000 2.301 268 Y HA 0.477 5.031 4.550 0.007 0.000 0.325 268 Y C 1.137 176.954 175.900 -0.139 0.000 1.203 268 Y CA -0.457 57.499 58.100 -0.240 0.000 1.255 268 Y CB 0.646 38.899 38.460 -0.346 0.000 1.232 268 Y HN 0.260 nan 8.280 nan 0.000 0.501 269 E N 1.518 121.742 120.200 0.040 0.000 2.376 269 E HA 0.321 4.674 4.350 0.006 0.000 0.266 269 E C -1.196 175.430 176.600 0.044 0.000 1.009 269 E CA -0.197 56.225 56.400 0.037 0.000 0.902 269 E CB 0.734 30.457 29.700 0.039 0.000 0.972 269 E HN 0.211 nan 8.360 nan 0.000 0.439 270 V N 2.929 122.843 119.914 0.000 0.000 2.525 270 V HA 0.183 4.307 4.120 0.006 0.000 0.299 270 V C -0.558 175.417 176.094 -0.198 0.000 1.034 270 V CA -0.841 61.391 62.300 -0.114 0.000 0.863 270 V CB 1.776 33.491 31.823 -0.179 0.000 0.999 270 V HN 0.618 nan 8.190 nan 0.000 0.423 271 E N 2.893 122.966 120.200 -0.212 0.000 2.134 271 E HA 0.432 4.786 4.350 0.006 0.000 0.278 271 E C -0.734 175.705 176.600 -0.269 0.000 0.959 271 E CA -0.123 56.179 56.400 -0.163 0.000 0.783 271 E CB 1.050 30.720 29.700 -0.050 0.000 1.095 271 E HN 0.567 nan 8.360 nan 0.000 0.399 272 Y N 3.602 123.879 120.300 -0.038 0.000 2.444 272 Y HA 0.109 4.662 4.550 0.006 0.000 0.249 272 Y C 1.704 177.541 175.900 -0.105 0.000 1.134 272 Y CA 0.014 58.093 58.100 -0.036 0.000 1.261 272 Y CB 0.349 38.800 38.460 -0.015 0.000 1.143 272 Y HN 0.562 nan 8.280 nan 0.000 0.523 273 K N -0.175 120.149 120.400 -0.127 0.000 2.209 273 K HA -0.203 4.121 4.320 0.006 0.000 0.204 273 K C 0.738 177.179 176.600 -0.266 0.000 1.048 273 K CA 1.811 57.964 56.287 -0.223 0.000 0.940 273 K CB -0.765 31.530 32.500 -0.341 0.000 0.729 273 K HN 0.372 nan 8.250 nan 0.000 0.451 274 Y N 1.507 121.707 120.300 -0.167 0.000 2.616 274 Y HA 0.059 4.614 4.550 0.007 0.000 0.296 274 Y C 1.851 177.669 175.900 -0.137 0.000 1.154 274 Y CA 0.041 57.981 58.100 -0.266 0.000 1.325 274 Y CB -0.137 38.068 38.460 -0.425 0.000 1.007 274 Y HN -0.057 nan 8.280 nan 0.000 0.542 275 L N -0.295 120.961 121.223 0.054 0.000 2.191 275 L HA -0.135 4.209 4.340 0.006 0.000 0.212 275 L C 0.883 177.782 176.870 0.049 0.000 1.103 275 L CA 0.695 55.572 54.840 0.062 0.000 0.769 275 L CB -0.308 41.810 42.059 0.098 0.000 0.908 275 L HN 0.155 nan 8.230 nan 0.000 0.438 276 E N -0.692 119.525 120.200 0.028 0.000 2.383 276 E HA -0.084 4.269 4.350 0.006 0.000 0.264 276 E C 0.560 177.123 176.600 -0.062 0.000 1.050 276 E CA 0.117 56.518 56.400 0.002 0.000 0.896 276 E CB 0.737 30.444 29.700 0.011 0.000 0.982 276 E HN 0.104 nan 8.360 nan 0.000 0.424 277 H N 2.629 121.661 119.070 -0.064 0.000 2.456 277 H HA -0.129 4.431 4.556 0.006 0.000 0.296 277 H C 1.815 177.075 175.328 -0.113 0.000 1.079 277 H CA 2.150 58.137 56.048 -0.101 0.000 1.322 277 H CB 0.133 29.827 29.762 -0.113 0.000 1.388 277 H HN 0.558 nan 8.280 nan 0.000 0.538 278 H N -2.141 116.843 119.070 -0.143 0.000 2.545 278 H HA -0.071 4.489 4.556 0.006 0.000 0.282 278 H C 0.614 175.814 175.328 -0.213 0.000 1.020 278 H CA 1.064 56.992 56.048 -0.199 0.000 1.243 278 H CB -0.339 29.301 29.762 -0.204 0.000 1.377 278 H HN 0.523 nan 8.280 nan 0.000 0.581 279 H N 1.464 120.332 119.070 -0.336 0.000 2.519 279 H HA -0.001 4.558 4.556 0.006 0.000 0.289 279 H C 1.673 176.895 175.328 -0.176 0.000 1.040 279 H CA 0.431 56.378 56.048 -0.168 0.000 1.165 279 H CB -0.057 29.738 29.762 0.056 0.000 1.462 279 H HN 0.699 nan 8.280 nan 0.000 0.555 280 H N -0.609 118.239 119.070 -0.369 0.000 2.491 280 H HA -0.022 4.538 4.556 0.007 0.000 0.290 280 H C -0.213 174.699 175.328 -0.693 0.000 1.050 280 H CA 0.849 56.606 56.048 -0.484 0.000 1.309 280 H CB 0.132 29.543 29.762 -0.585 0.000 1.392 280 H HN 0.288 nan 8.280 nan 0.000 0.554 281 H N -0.616 118.095 119.070 -0.597 0.000 3.012 281 H HA 0.446 5.006 4.556 0.007 0.000 0.367 281 H C -0.616 174.312 175.328 -0.666 0.000 1.211 281 H CA -0.663 55.078 56.048 -0.512 0.000 1.139 281 H CB 1.873 31.285 29.762 -0.583 0.000 1.838 281 H HN 0.326 nan 8.280 nan 0.000 0.550 282 H N 0.000 119.064 119.070 -0.010 0.000 2.539 282 H HA 0.000 4.559 4.556 0.006 0.000 0.296 282 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 282 H CB 0.000 29.715 29.762 -0.078 0.000 1.292 282 H HN 0.000 nan 8.280 nan 0.000 0.496