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 1q8f_1_A DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVADNIH GDTGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDIMNF TLKTQFENYG LAGGPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGYI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.626 176.600 0.044 0.000 0.988 3 K CA 0.000 56.316 56.287 0.048 0.000 0.838 3 K CB 0.000 32.528 32.500 0.047 0.000 1.064 4 R N 2.445 122.977 120.500 0.052 0.000 2.202 4 R HA 0.225 4.563 4.340 -0.004 0.000 0.334 4 R C -0.465 175.867 176.300 0.053 0.000 1.036 4 R CA -0.433 55.696 56.100 0.048 0.000 0.878 4 R CB 0.661 30.992 30.300 0.051 0.000 1.067 4 R HN 0.448 nan 8.270 nan 0.000 0.457 5 K N 3.989 124.415 120.400 0.043 0.000 2.368 5 K HA 0.274 4.592 4.320 -0.004 0.000 0.282 5 K C 0.614 177.243 176.600 0.048 0.000 1.035 5 K CA 0.093 56.407 56.287 0.045 0.000 0.973 5 K CB 0.645 33.165 32.500 0.033 0.000 0.957 5 K HN 0.558 nan 8.250 nan 0.000 0.474 6 I N -0.493 120.113 120.570 0.060 0.000 2.865 6 I HA 0.522 4.689 4.170 -0.004 0.000 0.302 6 I C -1.014 175.149 176.117 0.077 0.000 1.140 6 I CA -1.234 60.104 61.300 0.062 0.000 1.021 6 I CB 1.797 39.840 38.000 0.072 0.000 1.233 6 I HN 0.421 nan 8.210 nan 0.000 0.427 7 I N 4.888 125.500 120.570 0.070 0.000 2.362 7 I HA 0.340 4.507 4.170 -0.004 0.000 0.289 7 I C -0.947 175.224 176.117 0.089 0.000 0.994 7 I CA -0.762 60.602 61.300 0.106 0.000 1.158 7 I CB 1.881 39.937 38.000 0.093 0.000 1.315 7 I HN 0.430 nan 8.210 nan 0.000 0.451 8 L N 6.719 128.002 121.223 0.100 0.000 2.257 8 L HA 0.402 4.739 4.340 -0.004 0.000 0.290 8 L C -0.652 176.262 176.870 0.075 0.000 1.044 8 L CA 0.181 55.070 54.840 0.081 0.000 0.810 8 L CB 0.941 43.050 42.059 0.082 0.000 1.193 8 L HN 0.497 nan 8.230 nan 0.000 0.425 9 D N 4.450 124.885 120.400 0.058 0.000 2.303 9 D HA 0.620 5.257 4.640 -0.004 0.000 0.236 9 D C -0.852 175.471 176.300 0.039 0.000 1.068 9 D CA -0.196 53.832 54.000 0.047 0.000 0.830 9 D CB 0.796 41.617 40.800 0.035 0.000 1.109 9 D HN 0.810 nan 8.370 nan 0.000 0.496 10 C N 2.400 121.719 119.300 0.031 0.000 3.318 10 C HA 0.749 5.206 4.460 -0.004 0.000 0.322 10 C C -1.558 173.439 174.990 0.012 0.000 1.398 10 C CA -0.863 58.172 59.018 0.028 0.000 1.339 10 C CB 1.757 29.517 27.740 0.032 0.000 1.668 10 C HN 0.662 nan 8.230 nan 0.000 0.462 11 D N -1.064 119.341 120.400 0.008 0.000 2.772 11 D HA 0.332 4.969 4.640 -0.004 0.000 0.326 11 D C -3.012 173.256 176.300 -0.054 0.000 1.207 11 D CA -1.172 52.824 54.000 -0.007 0.000 0.777 11 D CB 0.126 40.944 40.800 0.031 0.000 1.169 11 D HN 0.385 nan 8.370 nan 0.000 0.506 12 P HA 0.376 nan 4.420 nan 0.000 0.267 12 P C 0.645 177.860 177.300 -0.143 0.000 1.209 12 P CA 0.916 63.961 63.100 -0.092 0.000 0.763 12 P CB 0.715 32.367 31.700 -0.080 0.000 0.816 13 G N 2.612 111.287 108.800 -0.208 0.000 3.439 13 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.686 13 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.686 13 G C 0.298 175.169 174.900 -0.048 0.000 1.075 13 G CA -0.628 44.334 45.100 -0.229 0.000 0.926 13 G HN 0.526 nan 8.290 nan 0.000 0.485 14 H N 1.367 120.529 119.070 0.154 0.000 2.267 14 H HA -0.100 4.453 4.556 -0.005 0.000 0.297 14 H C 2.500 177.898 175.328 0.117 0.000 1.080 14 H CA 2.485 58.634 56.048 0.168 0.000 1.278 14 H CB 0.184 30.093 29.762 0.244 0.000 1.365 14 H HN 0.693 nan 8.280 nan 0.000 0.489 15 D N 0.403 120.982 120.400 0.298 0.000 2.224 15 D HA -0.118 4.519 4.640 -0.004 0.000 0.205 15 D C 1.109 177.507 176.300 0.164 0.000 0.965 15 D CA 1.074 55.205 54.000 0.217 0.000 0.852 15 D CB -0.554 40.400 40.800 0.256 0.000 0.947 15 D HN 0.401 nan 8.370 nan 0.000 0.494 16 D N 1.548 122.025 120.400 0.128 0.000 2.123 16 D HA -0.106 4.532 4.640 -0.004 0.000 0.196 16 D C 2.190 178.530 176.300 0.067 0.000 0.992 16 D CA 2.154 56.203 54.000 0.082 0.000 0.833 16 D CB -0.217 40.603 40.800 0.033 0.000 0.954 16 D HN 0.356 nan 8.370 nan 0.000 0.455 17 A N 0.602 123.453 122.820 0.050 0.000 1.930 17 A HA -0.135 4.183 4.320 -0.004 0.000 0.217 17 A C 1.997 179.624 177.584 0.071 0.000 1.175 17 A CA 0.856 52.916 52.037 0.037 0.000 0.627 17 A CB -0.427 18.582 19.000 0.015 0.000 0.815 17 A HN 0.118 nan 8.150 nan 0.000 0.443 18 I N 0.081 120.712 120.570 0.102 0.000 2.315 18 I HA -0.188 3.979 4.170 -0.004 0.000 0.248 18 I C 2.881 179.094 176.117 0.159 0.000 1.117 18 I CA 1.245 62.639 61.300 0.156 0.000 1.404 18 I CB -1.776 36.344 38.000 0.199 0.000 1.071 18 I HN 0.341 nan 8.210 nan 0.000 0.419 19 A N 1.303 124.211 122.820 0.145 0.000 1.902 19 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 19 A C 2.412 180.069 177.584 0.122 0.000 1.181 19 A CA 1.476 53.595 52.037 0.137 0.000 0.623 19 A CB -0.809 18.268 19.000 0.127 0.000 0.818 19 A HN 0.360 nan 8.150 nan 0.000 0.443 20 I N -0.839 119.792 120.570 0.101 0.000 2.179 20 I HA -0.293 3.874 4.170 -0.004 0.000 0.242 20 I C 2.758 178.950 176.117 0.124 0.000 1.088 20 I CA 1.655 63.011 61.300 0.093 0.000 1.357 20 I CB -0.292 37.742 38.000 0.057 0.000 1.051 20 I HN 0.407 nan 8.210 nan 0.000 0.409 21 M N 0.475 120.143 119.600 0.115 0.000 2.082 21 M HA -0.264 4.213 4.480 -0.004 0.000 0.258 21 M C 2.343 178.803 176.300 0.266 0.000 1.069 21 M CA 2.156 57.540 55.300 0.140 0.000 1.102 21 M CB -0.370 32.261 32.600 0.051 0.000 1.336 21 M HN 0.214 nan 8.290 nan 0.000 0.404 22 M N -0.558 119.161 119.600 0.198 0.000 2.123 22 M HA -0.093 4.384 4.480 -0.004 0.000 0.263 22 M C 2.292 178.699 176.300 0.179 0.000 1.069 22 M CA 1.635 57.044 55.300 0.182 0.000 1.133 22 M CB -0.631 32.038 32.600 0.115 0.000 1.356 22 M HN 0.400 nan 8.290 nan 0.000 0.415 23 A N 0.406 123.319 122.820 0.155 0.000 1.933 23 A HA -0.039 4.278 4.320 -0.004 0.000 0.218 23 A C 2.257 179.925 177.584 0.141 0.000 1.175 23 A CA 1.905 54.025 52.037 0.138 0.000 0.628 23 A CB -0.826 18.245 19.000 0.119 0.000 0.814 23 A HN 0.507 nan 8.150 nan 0.000 0.444 24 A N -1.595 121.321 122.820 0.160 0.000 2.169 24 A HA 0.145 4.462 4.320 -0.004 0.000 0.212 24 A C 1.916 179.557 177.584 0.095 0.000 1.153 24 A CA 1.845 53.966 52.037 0.141 0.000 0.756 24 A CB -0.126 18.981 19.000 0.179 0.000 0.813 24 A HN 0.391 nan 8.150 nan 0.000 0.471 25 K N -0.915 119.543 120.400 0.098 0.000 2.367 25 K HA 0.074 4.392 4.320 -0.004 0.000 0.198 25 K C 0.628 177.218 176.600 -0.017 0.000 1.132 25 K CA 0.073 56.331 56.287 -0.049 0.000 0.941 25 K CB -0.210 32.218 32.500 -0.121 0.000 1.052 25 K HN 0.420 nan 8.250 nan 0.000 0.507 26 H N 2.791 121.864 119.070 0.006 0.000 2.803 26 H HA 0.071 4.624 4.556 -0.004 0.000 0.330 26 H C -1.792 173.541 175.328 0.008 0.000 1.057 26 H CA -1.273 54.778 56.048 0.007 0.000 1.458 26 H CB 1.496 31.275 29.762 0.028 0.000 1.470 26 H HN 0.050 nan 8.280 nan 0.000 0.560 27 P HA -0.093 nan 4.420 nan 0.000 0.225 27 P C 0.810 178.172 177.300 0.103 0.000 1.148 27 P CA 1.054 64.111 63.100 -0.072 0.000 0.779 27 P CB 0.128 31.727 31.700 -0.167 0.000 0.780 28 A N -0.765 122.270 122.820 0.358 0.000 2.208 28 A HA 0.117 4.434 4.320 -0.004 0.000 0.209 28 A C 1.085 178.767 177.584 0.163 0.000 1.161 28 A CA 0.425 52.612 52.037 0.250 0.000 0.782 28 A CB -0.368 18.788 19.000 0.260 0.000 0.816 28 A HN 0.051 nan 8.150 nan 0.000 0.477 29 I N 0.373 121.048 120.570 0.174 0.000 2.404 29 I HA 0.293 4.460 4.170 -0.004 0.000 0.293 29 I C -1.181 174.992 176.117 0.093 0.000 0.992 29 I CA -0.701 60.670 61.300 0.118 0.000 1.149 29 I CB 1.478 39.553 38.000 0.125 0.000 1.315 29 I HN 0.035 nan 8.210 nan 0.000 0.446 30 D N 6.287 126.733 120.400 0.076 0.000 2.472 30 D HA 0.243 4.881 4.640 -0.004 0.000 0.234 30 D C -0.839 175.506 176.300 0.074 0.000 1.088 30 D CA -0.491 53.549 54.000 0.066 0.000 0.882 30 D CB 0.726 41.558 40.800 0.054 0.000 1.037 30 D HN 0.261 nan 8.370 nan 0.000 0.520 31 L N 5.189 126.460 121.223 0.081 0.000 2.342 31 L HA 0.250 4.588 4.340 -0.004 0.000 0.285 31 L C 0.467 177.397 176.870 0.100 0.000 1.095 31 L CA 0.103 54.997 54.840 0.091 0.000 0.843 31 L CB 0.304 42.419 42.059 0.093 0.000 1.201 31 L HN 0.533 nan 8.230 nan 0.000 0.445 32 L N 4.519 125.814 121.223 0.120 0.000 2.131 32 L HA 0.330 4.667 4.340 -0.004 0.000 0.206 32 L C 1.117 178.112 176.870 0.209 0.000 1.087 32 L CA 0.625 55.558 54.840 0.155 0.000 0.767 32 L CB -0.537 41.619 42.059 0.162 0.000 0.917 32 L HN 0.798 nan 8.230 nan 0.000 0.441 33 G N -0.354 108.575 108.800 0.215 0.000 2.616 33 G HA2 0.521 4.478 3.960 -0.004 0.000 0.294 33 G HA3 0.521 4.478 3.960 -0.004 0.000 0.294 33 G C -1.647 173.355 174.900 0.169 0.000 1.489 33 G CA -0.573 44.648 45.100 0.202 0.000 0.836 33 G HN -0.103 nan 8.290 nan 0.000 0.527 34 I N 1.717 122.361 120.570 0.123 0.000 2.378 34 I HA 0.437 4.604 4.170 -0.004 0.000 0.291 34 I C 0.411 176.601 176.117 0.122 0.000 0.992 34 I CA -0.664 60.694 61.300 0.098 0.000 1.154 34 I CB 2.217 40.243 38.000 0.043 0.000 1.315 34 I HN 0.575 nan 8.210 nan 0.000 0.448 35 T N 4.736 119.357 114.554 0.112 0.000 2.859 35 T HA 0.662 5.009 4.350 -0.004 0.000 0.281 35 T C -0.349 174.375 174.700 0.041 0.000 1.005 35 T CA -0.760 61.397 62.100 0.095 0.000 1.025 35 T CB 1.774 70.704 68.868 0.104 0.000 0.977 35 T HN 0.172 nan 8.240 nan 0.000 0.458 36 I N 2.648 123.224 120.570 0.010 0.000 2.441 36 I HA 0.624 4.791 4.170 -0.004 0.000 0.295 36 I C -0.201 175.904 176.117 -0.020 0.000 0.994 36 I CA -1.123 60.170 61.300 -0.013 0.000 1.144 36 I CB 1.594 39.573 38.000 -0.035 0.000 1.314 36 I HN 0.569 nan 8.210 nan 0.000 0.445 37 V N 4.773 124.682 119.914 -0.009 0.000 3.001 37 V HA 0.792 4.909 4.120 -0.004 0.000 0.314 37 V C 0.046 176.141 176.094 0.002 0.000 1.099 37 V CA -0.610 61.687 62.300 -0.004 0.000 0.989 37 V CB 2.181 34.005 31.823 0.001 0.000 1.040 37 V HN 0.918 nan 8.190 nan 0.000 0.434 38 A N 3.070 125.893 122.820 0.006 0.000 2.445 38 A HA 0.740 5.057 4.320 -0.004 0.000 0.242 38 A C 0.900 178.503 177.584 0.032 0.000 1.075 38 A CA 0.826 52.873 52.037 0.018 0.000 0.777 38 A CB 0.236 19.245 19.000 0.015 0.000 1.013 38 A HN 1.969 nan 8.150 nan 0.000 0.493 39 G N 0.497 109.349 108.800 0.086 0.000 3.141 39 G HA2 -0.029 3.928 3.960 -0.004 0.000 0.140 39 G HA3 -0.029 3.928 3.960 -0.004 0.000 0.140 39 G C 0.771 175.888 174.900 0.362 0.000 1.162 39 G CA 0.397 45.619 45.100 0.203 0.000 1.485 39 G HN 0.588 nan 8.290 nan 0.000 0.713 40 N N 0.091 118.936 118.700 0.242 0.000 2.091 40 N HA -0.068 4.669 4.740 -0.004 0.000 0.193 40 N C 0.879 176.422 175.510 0.055 0.000 1.021 40 N CA 1.468 54.511 53.050 -0.013 0.000 0.862 40 N CB 0.046 38.347 38.487 -0.311 0.000 1.018 40 N HN 0.197 nan 8.380 nan 0.000 0.429 41 Q N -0.773 119.060 119.800 0.054 0.000 2.683 41 Q HA 0.209 4.547 4.340 -0.004 0.000 0.302 41 Q C -0.537 175.497 176.000 0.057 0.000 1.042 41 Q CA -0.462 55.379 55.803 0.064 0.000 0.773 41 Q CB 1.351 30.111 28.738 0.037 0.000 1.508 41 Q HN 0.181 nan 8.270 nan 0.000 0.459 42 T N -1.007 113.576 114.554 0.048 0.000 2.855 42 T HA 0.057 4.404 4.350 -0.004 0.000 0.314 42 T C 1.338 176.047 174.700 0.016 0.000 1.077 42 T CA -0.345 61.775 62.100 0.034 0.000 1.095 42 T CB 0.357 69.244 68.868 0.032 0.000 0.987 42 T HN 0.488 nan 8.240 nan 0.000 0.546 43 L N 1.473 122.703 121.223 0.011 0.000 2.079 43 L HA -0.095 4.242 4.340 -0.004 0.000 0.210 43 L C 2.354 179.216 176.870 -0.013 0.000 1.081 43 L CA 2.265 57.104 54.840 -0.002 0.000 0.752 43 L CB -1.161 40.898 42.059 0.001 0.000 0.896 43 L HN 0.923 nan 8.230 nan 0.000 0.433 44 D N -0.728 119.668 120.400 -0.007 0.000 2.149 44 D HA -0.275 4.362 4.640 -0.004 0.000 0.198 44 D C 1.754 178.038 176.300 -0.026 0.000 0.990 44 D CA 1.782 55.773 54.000 -0.015 0.000 0.839 44 D CB -0.280 40.516 40.800 -0.007 0.000 0.948 44 D HN 0.451 nan 8.370 nan 0.000 0.460 45 K N -0.000 120.388 120.400 -0.020 0.000 2.067 45 K HA -0.023 4.294 4.320 -0.004 0.000 0.203 45 K C 2.542 179.113 176.600 -0.049 0.000 1.048 45 K CA 1.489 57.758 56.287 -0.030 0.000 0.954 45 K CB -0.270 32.222 32.500 -0.013 0.000 0.737 45 K HN 0.311 nan 8.250 nan 0.000 0.444 46 T N 0.707 115.237 114.554 -0.041 0.000 2.833 46 T HA -0.126 4.221 4.350 -0.004 0.000 0.269 46 T C 1.907 176.566 174.700 -0.069 0.000 1.054 46 T CA 0.800 62.866 62.100 -0.055 0.000 1.135 46 T CB -0.271 68.575 68.868 -0.038 0.000 0.869 46 T HN 0.020 nan 8.240 nan 0.000 0.466 47 L N 1.018 122.204 121.223 -0.063 0.000 1.994 47 L HA 0.151 4.488 4.340 -0.004 0.000 0.208 47 L C 2.422 179.231 176.870 -0.102 0.000 1.071 47 L CA 1.469 56.263 54.840 -0.077 0.000 0.745 47 L CB -0.745 41.274 42.059 -0.067 0.000 0.892 47 L HN 0.297 nan 8.230 nan 0.000 0.431 48 I N -0.101 120.409 120.570 -0.099 0.000 2.208 48 I HA -0.321 3.846 4.170 -0.004 0.000 0.245 48 I C 2.064 178.068 176.117 -0.189 0.000 1.097 48 I CA 1.186 62.410 61.300 -0.127 0.000 1.363 48 I CB -0.484 37.460 38.000 -0.094 0.000 1.051 48 I HN 0.410 nan 8.210 nan 0.000 0.413 49 N N 1.067 119.667 118.700 -0.167 0.000 2.084 49 N HA -0.127 4.610 4.740 -0.004 0.000 0.190 49 N C 1.910 177.279 175.510 -0.234 0.000 1.030 49 N CA 1.631 54.555 53.050 -0.210 0.000 0.849 49 N CB -0.943 37.457 38.487 -0.145 0.000 1.012 49 N HN 0.411 nan 8.380 nan 0.000 0.423 50 G N 1.474 110.176 108.800 -0.163 0.000 2.446 50 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.217 50 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.217 50 G C 1.676 176.475 174.900 -0.169 0.000 1.168 50 G CA 0.510 45.528 45.100 -0.137 0.000 0.771 50 G HN 0.237 nan 8.290 nan 0.000 0.551 51 L N 0.120 121.233 121.223 -0.183 0.000 2.083 51 L HA -0.079 4.258 4.340 -0.004 0.000 0.209 51 L C 2.682 179.396 176.870 -0.260 0.000 1.083 51 L CA 1.124 55.852 54.840 -0.187 0.000 0.752 51 L CB -0.504 41.458 42.059 -0.163 0.000 0.899 51 L HN 0.280 nan 8.230 nan 0.000 0.433 52 N N -0.669 117.779 118.700 -0.419 0.000 2.084 52 N HA -0.174 4.563 4.740 -0.004 0.000 0.190 52 N C 1.855 176.940 175.510 -0.709 0.000 1.030 52 N CA 1.130 53.719 53.050 -0.769 0.000 0.849 52 N CB -0.009 37.605 38.487 -1.455 0.000 1.012 52 N HN 0.033 nan 8.380 nan 0.000 0.423 53 V N 0.758 120.377 119.914 -0.491 0.000 2.295 53 V HA -0.306 3.811 4.120 -0.004 0.000 0.246 53 V C 2.392 178.430 176.094 -0.094 0.000 1.049 53 V CA 1.385 63.580 62.300 -0.175 0.000 1.024 53 V CB -0.516 31.249 31.823 -0.096 0.000 0.648 53 V HN 0.521 nan 8.190 nan 0.000 0.447 54 C N -0.794 118.443 119.300 -0.105 0.000 2.429 54 C HA -0.194 4.263 4.460 -0.004 0.000 0.277 54 C C 2.833 177.802 174.990 -0.035 0.000 1.262 54 C CA 1.479 60.467 59.018 -0.049 0.000 1.733 54 C CB -0.952 26.753 27.740 -0.059 0.000 2.010 54 C HN 0.662 nan 8.230 nan 0.000 0.483 55 Q N 1.092 120.849 119.800 -0.071 0.000 2.050 55 Q HA -0.262 4.076 4.340 -0.004 0.000 0.202 55 Q C 2.212 178.220 176.000 0.014 0.000 0.980 55 Q CA 1.932 57.712 55.803 -0.037 0.000 0.840 55 Q CB -0.118 28.582 28.738 -0.063 0.000 0.898 55 Q HN 0.527 nan 8.270 nan 0.000 0.424 56 K N 0.443 120.866 120.400 0.037 0.000 2.057 56 K HA -0.093 4.224 4.320 -0.004 0.000 0.207 56 K C 1.575 178.213 176.600 0.062 0.000 1.049 56 K CA 1.376 57.727 56.287 0.108 0.000 0.931 56 K CB -0.200 32.459 32.500 0.266 0.000 0.714 56 K HN 0.310 nan 8.250 nan 0.000 0.440 57 L N 0.878 122.119 121.223 0.030 0.000 2.612 57 L HA 0.153 4.490 4.340 -0.004 0.000 0.230 57 L C -0.263 176.703 176.870 0.160 0.000 1.140 57 L CA 0.142 54.997 54.840 0.026 0.000 0.896 57 L CB -0.402 41.570 42.059 -0.145 0.000 1.065 57 L HN 0.285 nan 8.230 nan 0.000 0.447 58 E N 0.618 120.878 120.200 0.100 0.000 2.360 58 E HA -0.229 4.119 4.350 -0.004 0.000 0.238 58 E C -0.047 176.614 176.600 0.101 0.000 1.186 58 E CA 0.261 56.714 56.400 0.088 0.000 0.719 58 E CB -1.438 28.316 29.700 0.089 0.000 1.236 58 E HN 0.479 nan 8.360 nan 0.000 0.386 59 I N 1.437 122.065 120.570 0.097 0.000 2.396 59 I HA 0.027 4.194 4.170 -0.004 0.000 0.289 59 I C 1.257 177.400 176.117 0.044 0.000 1.056 59 I CA 0.142 61.500 61.300 0.097 0.000 1.365 59 I CB 0.613 38.678 38.000 0.108 0.000 1.407 59 I HN 0.147 nan 8.210 nan 0.000 0.509 60 N N 7.086 125.808 118.700 0.038 0.000 3.298 60 N HA 0.234 4.971 4.740 -0.004 0.000 0.292 60 N C -1.388 174.130 175.510 0.013 0.000 1.271 60 N CA -0.104 52.956 53.050 0.016 0.000 1.184 60 N CB 0.379 38.875 38.487 0.015 0.000 1.452 60 N HN 0.274 nan 8.380 nan 0.000 0.534 61 V N 2.769 122.683 119.914 0.001 0.000 2.760 61 V HA 0.445 4.563 4.120 -0.004 0.000 0.309 61 V C -2.131 173.931 176.094 -0.052 0.000 1.077 61 V CA -1.421 60.880 62.300 0.003 0.000 0.910 61 V CB 2.096 33.938 31.823 0.031 0.000 1.008 61 V HN 0.373 nan 8.190 nan 0.000 0.424 62 P HA 0.324 nan 4.420 nan 0.000 0.275 62 P C -1.010 176.097 177.300 -0.320 0.000 1.227 62 P CA -0.078 62.868 63.100 -0.257 0.000 0.781 62 P CB 1.346 32.859 31.700 -0.310 0.000 0.906 63 V N 4.055 123.703 119.914 -0.442 0.000 2.448 63 V HA 0.329 4.447 4.120 -0.004 0.000 0.295 63 V C -0.603 175.203 176.094 -0.480 0.000 1.025 63 V CA -0.482 61.634 62.300 -0.307 0.000 0.859 63 V CB 0.888 32.600 31.823 -0.185 0.000 0.988 63 V HN 0.418 nan 8.190 nan 0.000 0.431 64 Y N 2.307 122.484 120.300 -0.205 0.000 2.364 64 Y HA 0.732 5.279 4.550 -0.004 0.000 0.340 64 Y C 0.490 176.287 175.900 -0.172 0.000 0.975 64 Y CA -0.773 57.207 58.100 -0.200 0.000 1.089 64 Y CB 1.872 40.185 38.460 -0.245 0.000 1.192 64 Y HN 0.697 nan 8.280 nan 0.000 0.454 65 A N 1.979 124.763 122.820 -0.060 0.000 2.328 65 A HA 0.703 5.020 4.320 -0.004 0.000 0.284 65 A C 0.503 177.890 177.584 -0.328 0.000 1.160 65 A CA 0.375 52.333 52.037 -0.131 0.000 0.818 65 A CB 0.115 19.052 19.000 -0.104 0.000 1.087 65 A HN 0.943 nan 8.150 nan 0.000 0.504 66 G N 1.202 109.838 108.800 -0.273 0.000 3.310 66 G HA2 0.487 4.444 3.960 -0.004 0.000 0.176 66 G HA3 0.487 4.444 3.960 -0.004 0.000 0.176 66 G C 0.038 174.886 174.900 -0.086 0.000 1.307 66 G CA -0.680 44.194 45.100 -0.376 0.000 0.935 66 G HN 0.537 nan 8.290 nan 0.000 0.628 67 M N 2.510 122.155 119.600 0.076 0.000 2.217 67 M HA 0.198 4.675 4.480 -0.004 0.000 0.352 67 M C -1.635 174.698 176.300 0.054 0.000 1.376 67 M CA -2.172 53.198 55.300 0.117 0.000 1.107 67 M CB 1.129 33.779 32.600 0.084 0.000 1.723 67 M HN 0.229 nan 8.290 nan 0.000 0.461 68 P HA 0.067 nan 4.420 nan 0.000 0.251 68 P C -0.387 176.926 177.300 0.021 0.000 1.223 68 P CA 0.632 63.752 63.100 0.034 0.000 0.796 68 P CB 0.794 32.518 31.700 0.041 0.000 1.068 69 Q N 0.051 119.861 119.800 0.017 0.000 2.418 69 Q HA 0.413 4.751 4.340 -0.004 0.000 0.282 69 Q C -2.802 173.189 176.000 -0.015 0.000 1.044 69 Q CA -2.235 53.568 55.803 -0.001 0.000 0.813 69 Q CB 2.679 31.419 28.738 0.002 0.000 1.428 69 Q HN -0.042 nan 8.270 nan 0.000 0.402 70 P HA 0.105 nan 4.420 nan 0.000 0.274 70 P C 0.550 177.828 177.300 -0.038 0.000 1.256 70 P CA -0.128 62.938 63.100 -0.057 0.000 0.795 70 P CB 0.672 32.311 31.700 -0.101 0.000 1.038 71 I N -2.513 118.034 120.570 -0.038 0.000 2.676 71 I HA -0.051 4.117 4.170 -0.004 0.000 0.259 71 I C 1.776 177.882 176.117 -0.018 0.000 1.194 71 I CA 1.564 62.850 61.300 -0.022 0.000 1.473 71 I CB -0.234 37.755 38.000 -0.019 0.000 1.096 71 I HN 0.181 nan 8.210 nan 0.000 0.443 72 M N 0.756 120.344 119.600 -0.021 0.000 1.905 72 M HA 0.210 4.688 4.480 -0.004 0.000 0.222 72 M C 0.690 176.986 176.300 -0.008 0.000 1.280 72 M CA -0.134 55.161 55.300 -0.008 0.000 0.985 72 M CB 0.670 33.273 32.600 0.006 0.000 1.689 72 M HN 0.190 nan 8.290 nan 0.000 0.600 73 R N 1.430 121.923 120.500 -0.013 0.000 2.649 73 R HA 0.234 4.571 4.340 -0.004 0.000 0.270 73 R C -0.056 176.226 176.300 -0.029 0.000 1.105 73 R CA -0.412 55.684 56.100 -0.007 0.000 1.193 73 R CB 0.245 30.547 30.300 0.005 0.000 1.120 73 R HN 0.237 nan 8.270 nan 0.000 0.561 74 Q N 1.253 121.039 119.800 -0.023 0.000 2.311 74 Q HA -0.072 4.265 4.340 -0.004 0.000 0.272 74 Q C -0.560 175.420 176.000 -0.033 0.000 1.012 74 Q CA 0.018 55.811 55.803 -0.017 0.000 0.891 74 Q CB 0.867 29.606 28.738 0.001 0.000 1.201 74 Q HN 0.596 nan 8.270 nan 0.000 0.391 75 Q N 4.054 123.842 119.800 -0.020 0.000 2.337 75 Q HA 0.238 4.575 4.340 -0.004 0.000 0.270 75 Q C -0.622 175.381 176.000 0.006 0.000 1.002 75 Q CA -0.112 55.676 55.803 -0.025 0.000 0.888 75 Q CB 0.451 29.188 28.738 -0.001 0.000 1.222 75 Q HN 0.669 nan 8.270 nan 0.000 0.400 76 I N 0.848 121.410 120.570 -0.014 0.000 2.910 76 I HA 0.779 4.946 4.170 -0.004 0.000 0.310 76 I C -0.565 175.649 176.117 0.162 0.000 1.043 76 I CA -1.226 60.120 61.300 0.077 0.000 1.053 76 I CB 1.826 39.837 38.000 0.019 0.000 1.242 76 I HN 0.439 nan 8.210 nan 0.000 0.452 77 V N 0.572 120.645 119.914 0.263 0.000 3.141 77 V HA 0.909 5.027 4.120 -0.004 0.000 0.312 77 V C -0.009 176.265 176.094 0.301 0.000 1.157 77 V CA -0.426 62.051 62.300 0.296 0.000 1.041 77 V CB 1.558 33.494 31.823 0.190 0.000 1.071 77 V HN 1.057 nan 8.190 nan 0.000 0.441 78 A N 0.797 123.678 122.820 0.102 0.000 3.113 78 A HA 0.402 4.719 4.320 -0.004 0.000 0.307 78 A C 0.895 178.575 177.584 0.160 0.000 1.025 78 A CA 0.267 52.332 52.037 0.046 0.000 1.012 78 A CB -0.785 17.936 19.000 -0.465 0.000 1.085 78 A HN 1.012 nan 8.150 nan 0.000 0.519 79 D N 0.982 121.486 120.400 0.172 0.000 2.264 79 D HA -0.223 4.414 4.640 -0.004 0.000 0.208 79 D C 1.149 177.532 176.300 0.139 0.000 0.966 79 D CA 1.177 55.276 54.000 0.164 0.000 0.864 79 D CB -0.298 40.584 40.800 0.136 0.000 0.933 79 D HN 0.520 nan 8.370 nan 0.000 0.499 80 N N 1.572 120.330 118.700 0.097 0.000 2.149 80 N HA -0.186 4.552 4.740 -0.004 0.000 0.188 80 N C 1.683 177.174 175.510 -0.032 0.000 1.019 80 N CA 0.915 53.974 53.050 0.015 0.000 0.857 80 N CB -0.384 38.076 38.487 -0.045 0.000 0.997 80 N HN 0.251 nan 8.380 nan 0.000 0.426 81 I N 0.024 120.570 120.570 -0.041 0.000 2.867 81 I HA -0.009 4.158 4.170 -0.004 0.000 0.265 81 I C 0.984 176.997 176.117 -0.174 0.000 1.162 81 I CA 0.793 61.971 61.300 -0.204 0.000 1.471 81 I CB -0.972 36.833 38.000 -0.326 0.000 1.123 81 I HN 0.156 nan 8.210 nan 0.000 0.440 82 H N 0.254 119.457 119.070 0.222 0.000 2.755 82 H HA 0.461 5.014 4.556 -0.005 0.000 0.273 82 H C 0.999 176.487 175.328 0.267 0.000 1.055 82 H CA 0.500 56.742 56.048 0.323 0.000 1.191 82 H CB 0.559 30.468 29.762 0.244 0.000 1.536 82 H HN 0.343 nan 8.280 nan 0.000 0.529 83 G N 0.627 109.631 108.800 0.340 0.000 2.796 83 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.571 83 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.571 83 G C 0.382 175.351 174.900 0.115 0.000 1.370 83 G CA -0.010 45.212 45.100 0.203 0.000 0.856 83 G HN 0.353 nan 8.290 nan 0.000 0.538 84 D N -0.614 119.831 120.400 0.075 0.000 2.144 84 D HA -0.145 4.492 4.640 -0.004 0.000 0.199 84 D C 2.610 178.930 176.300 0.033 0.000 0.984 84 D CA 2.610 56.645 54.000 0.057 0.000 0.834 84 D CB -0.186 40.642 40.800 0.047 0.000 0.955 84 D HN 0.783 nan 8.370 nan 0.000 0.465 85 T N -3.380 111.174 114.554 0.000 0.000 3.055 85 T HA 0.209 4.557 4.350 -0.004 0.000 0.265 85 T C 1.732 176.425 174.700 -0.012 0.000 1.111 85 T CA 1.364 63.456 62.100 -0.014 0.000 1.118 85 T CB 0.265 69.112 68.868 -0.036 0.000 0.909 85 T HN 0.232 nan 8.240 nan 0.000 0.501 86 G N 0.812 109.624 108.800 0.020 0.000 2.225 86 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.254 86 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.254 86 G C 0.155 175.036 174.900 -0.032 0.000 0.988 86 G CA 0.254 45.375 45.100 0.036 0.000 0.625 86 G HN 0.858 nan 8.290 nan 0.000 0.527 87 L N 1.586 122.726 121.223 -0.138 0.000 2.928 87 L HA 0.496 4.833 4.340 -0.004 0.000 0.318 87 L C -0.413 176.269 176.870 -0.314 0.000 1.305 87 L CA -0.764 53.834 54.840 -0.405 0.000 0.756 87 L CB 0.464 42.362 42.059 -0.268 0.000 1.155 87 L HN 0.050 nan 8.230 nan 0.000 0.561 88 D N 0.619 120.798 120.400 -0.368 0.000 2.472 88 D HA 0.557 5.194 4.640 -0.004 0.000 0.237 88 D C 1.096 177.135 176.300 -0.435 0.000 1.141 88 D CA 1.645 55.292 54.000 -0.587 0.000 0.875 88 D CB 1.213 41.239 40.800 -1.291 0.000 1.192 88 D HN 0.541 nan 8.370 nan 0.000 0.450 89 G N 1.975 110.652 108.800 -0.205 0.000 2.483 89 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.196 89 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.196 89 G C -2.255 172.590 174.900 -0.091 0.000 2.335 89 G CA -0.429 44.656 45.100 -0.025 0.000 1.576 89 G HN 0.586 nan 8.290 nan 0.000 0.499 90 P HA 0.518 nan 4.420 nan 0.000 0.272 90 P C -0.238 176.782 177.300 -0.467 0.000 1.223 90 P CA 0.332 63.204 63.100 -0.381 0.000 0.784 90 P CB 1.585 32.939 31.700 -0.577 0.000 0.923 91 V N -0.251 119.362 119.914 -0.501 0.000 2.448 91 V HA 0.598 4.716 4.120 -0.004 0.000 0.295 91 V C -0.689 175.137 176.094 -0.447 0.000 1.025 91 V CA -0.802 61.296 62.300 -0.337 0.000 0.859 91 V CB 0.715 32.444 31.823 -0.157 0.000 0.988 91 V HN 0.218 nan 8.190 nan 0.000 0.431 92 F N 2.637 122.567 119.950 -0.034 0.000 2.470 92 F HA 0.571 5.095 4.527 -0.005 0.000 0.329 92 F C 0.863 176.648 175.800 -0.025 0.000 1.072 92 F CA -0.728 57.253 58.000 -0.032 0.000 0.989 92 F CB 1.441 40.417 39.000 -0.040 0.000 1.193 92 F HN 0.831 nan 8.300 nan 0.000 0.481 93 E N 2.056 122.362 120.200 0.177 0.000 2.422 93 E HA 0.167 4.515 4.350 -0.004 0.000 0.260 93 E C -2.556 174.096 176.600 0.087 0.000 1.108 93 E CA -1.636 54.821 56.400 0.096 0.000 0.943 93 E CB -0.191 29.549 29.700 0.068 0.000 0.961 93 E HN 0.205 nan 8.360 nan 0.000 0.443 94 P HA -0.060 nan 4.420 nan 0.000 0.262 94 P C -0.441 176.865 177.300 0.010 0.000 1.182 94 P CA 0.208 63.324 63.100 0.027 0.000 0.761 94 P CB 0.288 31.997 31.700 0.015 0.000 0.795 95 L N 3.629 124.845 121.223 -0.011 0.000 2.477 95 L HA 0.023 4.361 4.340 -0.004 0.000 0.272 95 L C 1.393 178.241 176.870 -0.037 0.000 1.157 95 L CA 0.618 55.433 54.840 -0.042 0.000 0.889 95 L CB 0.628 42.645 42.059 -0.070 0.000 1.158 95 L HN 0.579 nan 8.230 nan 0.000 0.473 96 T N 1.181 115.712 114.554 -0.039 0.000 3.000 96 T HA 0.086 4.433 4.350 -0.004 0.000 0.248 96 T C 0.836 175.508 174.700 -0.047 0.000 1.034 96 T CA -0.481 61.599 62.100 -0.035 0.000 1.060 96 T CB 0.160 69.014 68.868 -0.023 0.000 0.983 96 T HN 0.652 nan 8.240 nan 0.000 0.482 97 R N 1.991 122.455 120.500 -0.060 0.000 2.560 97 R HA 0.612 4.949 4.340 -0.004 0.000 0.270 97 R C -0.077 176.172 176.300 -0.086 0.000 1.074 97 R CA -0.845 55.212 56.100 -0.072 0.000 1.140 97 R CB 0.409 30.662 30.300 -0.078 0.000 1.073 97 R HN 0.531 nan 8.270 nan 0.000 0.527 98 Q N 0.913 120.656 119.800 -0.094 0.000 2.587 98 Q HA 0.645 4.982 4.340 -0.004 0.000 0.293 98 Q C -1.092 174.826 176.000 -0.137 0.000 1.083 98 Q CA -1.322 54.420 55.803 -0.102 0.000 0.792 98 Q CB 1.647 30.336 28.738 -0.081 0.000 1.484 98 Q HN 0.696 nan 8.270 nan 0.000 0.446 99 A N 1.082 123.818 122.820 -0.141 0.000 2.425 99 A HA 0.209 4.526 4.320 -0.004 0.000 0.242 99 A C 0.099 177.554 177.584 -0.216 0.000 1.077 99 A CA -0.375 51.546 52.037 -0.193 0.000 0.781 99 A CB 0.107 19.018 19.000 -0.149 0.000 1.020 99 A HN 0.633 nan 8.150 nan 0.000 0.494 100 E N 0.614 120.600 120.200 -0.356 0.000 2.425 100 E HA 0.050 4.397 4.350 -0.004 0.000 0.258 100 E C 1.548 178.069 176.600 -0.132 0.000 1.151 100 E CA 0.766 56.973 56.400 -0.320 0.000 0.958 100 E CB 0.425 29.726 29.700 -0.665 0.000 0.968 100 E HN 0.739 nan 8.360 nan 0.000 0.451 101 S N 0.128 115.798 115.700 -0.050 0.000 2.428 101 S HA -0.055 4.413 4.470 -0.004 0.000 0.230 101 S C 0.940 175.586 174.600 0.078 0.000 1.014 101 S CA 0.506 58.714 58.200 0.013 0.000 0.957 101 S CB -0.077 63.135 63.200 0.020 0.000 0.784 101 S HN 0.349 nan 8.310 nan 0.000 0.499 102 T N 2.337 116.976 114.554 0.142 0.000 2.884 102 T HA 0.234 4.581 4.350 -0.004 0.000 0.298 102 T C -0.231 174.637 174.700 0.279 0.000 0.998 102 T CA -0.190 62.047 62.100 0.229 0.000 1.124 102 T CB 0.437 69.489 68.868 0.305 0.000 0.931 102 T HN 0.499 nan 8.240 nan 0.000 0.531 103 H N 1.642 120.797 119.070 0.142 0.000 2.732 103 H HA 0.400 4.953 4.556 -0.005 0.000 0.351 103 H C 1.300 176.711 175.328 0.138 0.000 1.090 103 H CA 0.283 56.403 56.048 0.120 0.000 1.431 103 H CB 0.608 30.412 29.762 0.069 0.000 1.447 103 H HN 0.709 nan 8.280 nan 0.000 0.582 104 A N 4.011 126.736 122.820 -0.157 0.000 1.940 104 A HA -0.165 4.152 4.320 -0.004 0.000 0.219 104 A C 2.338 179.993 177.584 0.118 0.000 1.176 104 A CA 1.734 53.775 52.037 0.007 0.000 0.631 104 A CB -0.751 18.218 19.000 -0.053 0.000 0.814 104 A HN 0.572 nan 8.150 nan 0.000 0.446 105 V N 0.097 120.182 119.914 0.285 0.000 2.295 105 V HA -0.274 3.843 4.120 -0.004 0.000 0.246 105 V C 2.536 178.696 176.094 0.110 0.000 1.049 105 V CA 2.407 64.831 62.300 0.206 0.000 1.024 105 V CB -0.626 31.337 31.823 0.234 0.000 0.648 105 V HN 0.705 nan 8.190 nan 0.000 0.447 106 K N -0.754 119.736 120.400 0.150 0.000 2.057 106 K HA -0.256 4.061 4.320 -0.004 0.000 0.207 106 K C 2.281 178.894 176.600 0.022 0.000 1.049 106 K CA 2.021 58.353 56.287 0.074 0.000 0.931 106 K CB -0.394 32.168 32.500 0.104 0.000 0.714 106 K HN 0.523 nan 8.250 nan 0.000 0.440 107 Y N 1.437 121.666 120.300 -0.117 0.000 2.128 107 Y HA -0.223 4.325 4.550 -0.005 0.000 0.284 107 Y C 1.738 177.501 175.900 -0.229 0.000 1.154 107 Y CA 1.750 59.672 58.100 -0.296 0.000 1.149 107 Y CB -0.273 37.710 38.460 -0.795 0.000 0.976 107 Y HN 0.031 nan 8.280 nan 0.000 0.505 108 I N -0.196 120.185 120.570 -0.315 0.000 2.179 108 I HA -0.341 3.826 4.170 -0.004 0.000 0.242 108 I C 2.391 178.347 176.117 -0.268 0.000 1.088 108 I CA 1.728 62.826 61.300 -0.337 0.000 1.357 108 I CB -0.413 37.514 38.000 -0.120 0.000 1.051 108 I HN 0.245 nan 8.210 nan 0.000 0.409 109 I N 0.488 120.963 120.570 -0.158 0.000 2.113 109 I HA -0.315 3.852 4.170 -0.004 0.000 0.238 109 I C 2.130 178.166 176.117 -0.135 0.000 1.070 109 I CA 1.522 62.754 61.300 -0.114 0.000 1.332 109 I CB -0.489 37.474 38.000 -0.062 0.000 1.044 109 I HN 0.210 nan 8.210 nan 0.000 0.402 110 D N 0.361 120.677 120.400 -0.140 0.000 2.123 110 D HA -0.155 4.482 4.640 -0.004 0.000 0.196 110 D C 2.226 178.428 176.300 -0.163 0.000 0.992 110 D CA 1.628 55.557 54.000 -0.118 0.000 0.833 110 D CB -0.401 40.353 40.800 -0.077 0.000 0.954 110 D HN 0.282 nan 8.370 nan 0.000 0.455 111 T N 0.794 115.168 114.554 -0.300 0.000 2.737 111 T HA -0.042 4.305 4.350 -0.004 0.000 0.265 111 T C 2.232 176.811 174.700 -0.202 0.000 1.038 111 T CA 0.503 62.415 62.100 -0.314 0.000 1.144 111 T CB -0.285 68.211 68.868 -0.620 0.000 0.866 111 T HN 0.106 nan 8.240 nan 0.000 0.434 112 L N 0.421 121.525 121.223 -0.199 0.000 2.017 112 L HA -0.097 4.240 4.340 -0.004 0.000 0.208 112 L C 2.735 179.552 176.870 -0.089 0.000 1.073 112 L CA 0.977 55.741 54.840 -0.126 0.000 0.745 112 L CB -0.523 41.468 42.059 -0.115 0.000 0.894 112 L HN 0.251 nan 8.230 nan 0.000 0.432 113 M N -0.711 118.838 119.600 -0.086 0.000 2.213 113 M HA -0.114 4.363 4.480 -0.004 0.000 0.263 113 M C 2.283 178.554 176.300 -0.049 0.000 1.062 113 M CA 1.634 56.898 55.300 -0.059 0.000 1.105 113 M CB -1.222 31.346 32.600 -0.053 0.000 1.385 113 M HN 0.278 nan 8.290 nan 0.000 0.417 114 A N -0.029 122.757 122.820 -0.056 0.000 2.218 114 A HA 0.103 4.420 4.320 -0.004 0.000 0.209 114 A C 1.404 178.967 177.584 -0.035 0.000 1.168 114 A CA 0.465 52.479 52.037 -0.039 0.000 0.804 114 A CB -0.353 18.625 19.000 -0.037 0.000 0.834 114 A HN 0.499 nan 8.150 nan 0.000 0.482 115 S N -0.318 115.356 115.700 -0.044 0.000 2.655 115 S HA 0.280 4.748 4.470 -0.004 0.000 0.265 115 S C -0.184 174.401 174.600 -0.026 0.000 1.240 115 S CA -0.262 57.916 58.200 -0.035 0.000 0.986 115 S CB 0.657 63.829 63.200 -0.047 0.000 0.985 115 S HN 0.210 nan 8.310 nan 0.000 0.562 116 D N 0.035 120.424 120.400 -0.018 0.000 2.460 116 D HA 0.286 4.923 4.640 -0.004 0.000 0.229 116 D C 1.242 177.534 176.300 -0.014 0.000 1.170 116 D CA 0.742 54.734 54.000 -0.014 0.000 0.827 116 D CB -0.228 40.568 40.800 -0.008 0.000 0.973 116 D HN 0.968 nan 8.370 nan 0.000 0.496 117 G N 2.428 111.216 108.800 -0.019 0.000 2.143 117 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.249 117 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.249 117 G C 0.537 175.429 174.900 -0.013 0.000 0.981 117 G CA 0.402 45.491 45.100 -0.019 0.000 0.665 117 G HN 0.413 nan 8.290 nan 0.000 0.528 118 D N -0.349 120.045 120.400 -0.011 0.000 2.363 118 D HA 0.219 4.856 4.640 -0.004 0.000 0.214 118 D C 0.942 177.242 176.300 -0.000 0.000 1.093 118 D CA -0.304 53.695 54.000 -0.003 0.000 0.837 118 D CB 0.139 40.940 40.800 0.002 0.000 0.948 118 D HN 0.476 nan 8.370 nan 0.000 0.507 119 I N 0.814 121.378 120.570 -0.009 0.000 2.385 119 I HA 0.184 4.351 4.170 -0.004 0.000 0.294 119 I C 0.029 176.142 176.117 -0.006 0.000 0.988 119 I CA -0.337 60.958 61.300 -0.008 0.000 1.265 119 I CB 1.783 39.767 38.000 -0.028 0.000 1.388 119 I HN -0.269 nan 8.210 nan 0.000 0.480 120 T N 6.903 121.462 114.554 0.009 0.000 2.824 120 T HA 0.523 4.870 4.350 -0.004 0.000 0.280 120 T C -0.118 174.588 174.700 0.011 0.000 0.995 120 T CA -0.518 61.590 62.100 0.013 0.000 1.009 120 T CB 0.918 69.808 68.868 0.037 0.000 0.955 120 T HN 0.261 nan 8.240 nan 0.000 0.452 121 L N 2.966 124.186 121.223 -0.004 0.000 2.312 121 L HA 0.569 4.906 4.340 -0.004 0.000 0.281 121 L C -0.327 176.546 176.870 0.006 0.000 1.070 121 L CA -0.884 53.954 54.840 -0.003 0.000 0.805 121 L CB 1.218 43.262 42.059 -0.025 0.000 1.174 121 L HN 0.341 nan 8.230 nan 0.000 0.434 122 V N 3.604 123.532 119.914 0.024 0.000 2.315 122 V HA 0.257 4.374 4.120 -0.004 0.000 0.265 122 V C -2.375 173.737 176.094 0.030 0.000 1.019 122 V CA -1.429 60.890 62.300 0.032 0.000 0.824 122 V CB 0.925 32.783 31.823 0.058 0.000 1.072 122 V HN 0.591 nan 8.190 nan 0.000 0.448 123 P HA 0.246 nan 4.420 nan 0.000 0.287 123 P C 0.398 177.714 177.300 0.026 0.000 1.294 123 P CA -0.038 63.071 63.100 0.014 0.000 0.776 123 P CB 1.462 33.158 31.700 -0.006 0.000 0.889 124 V N 0.848 120.787 119.914 0.041 0.000 3.166 124 V HA 0.631 4.748 4.120 -0.004 0.000 0.332 124 V C 0.384 176.516 176.094 0.064 0.000 1.434 124 V CA 0.145 62.479 62.300 0.057 0.000 1.121 124 V CB 0.323 32.191 31.823 0.076 0.000 1.062 124 V HN 0.505 nan 8.190 nan 0.000 0.489 125 G N 0.202 109.030 108.800 0.047 0.000 3.211 125 G HA2 0.719 4.677 3.960 -0.004 0.000 0.262 125 G HA3 0.719 4.677 3.960 -0.004 0.000 0.262 125 G C -3.257 171.647 174.900 0.007 0.000 1.352 125 G CA -2.013 43.119 45.100 0.053 0.000 1.004 125 G HN 0.190 nan 8.290 nan 0.000 0.559 126 P HA 0.133 nan 4.420 nan 0.000 0.267 126 P C 0.395 177.662 177.300 -0.056 0.000 1.201 126 P CA 0.037 63.073 63.100 -0.107 0.000 0.775 126 P CB 0.640 32.237 31.700 -0.172 0.000 0.854 127 L N 1.099 122.289 121.223 -0.055 0.000 2.645 127 L HA 0.006 4.344 4.340 -0.004 0.000 0.234 127 L C 1.742 178.597 176.870 -0.026 0.000 1.165 127 L CA 0.372 55.196 54.840 -0.028 0.000 0.944 127 L CB -0.616 41.437 42.059 -0.009 0.000 1.149 127 L HN 0.366 nan 8.230 nan 0.000 0.446 128 S N 0.324 116.005 115.700 -0.033 0.000 2.359 128 S HA -0.193 4.275 4.470 -0.004 0.000 0.223 128 S C 1.712 176.315 174.600 0.004 0.000 1.039 128 S CA 1.620 59.808 58.200 -0.020 0.000 1.042 128 S CB -0.241 62.946 63.200 -0.022 0.000 0.915 128 S HN 0.549 nan 8.310 nan 0.000 0.439 129 N N 1.526 120.235 118.700 0.014 0.000 2.069 129 N HA -0.058 4.679 4.740 -0.004 0.000 0.191 129 N C 1.636 177.157 175.510 0.018 0.000 1.031 129 N CA 1.099 54.169 53.050 0.033 0.000 0.852 129 N CB -0.543 37.962 38.487 0.031 0.000 1.018 129 N HN 0.295 nan 8.380 nan 0.000 0.423 130 I N 1.091 121.661 120.570 0.000 0.000 2.179 130 I HA -0.138 4.029 4.170 -0.004 0.000 0.242 130 I C 2.334 178.442 176.117 -0.015 0.000 1.088 130 I CA 0.777 62.069 61.300 -0.014 0.000 1.357 130 I CB -1.671 36.313 38.000 -0.026 0.000 1.051 130 I HN 0.010 nan 8.210 nan 0.000 0.409 131 A N 0.751 123.564 122.820 -0.012 0.000 1.902 131 A HA -0.123 4.194 4.320 -0.004 0.000 0.217 131 A C 2.565 180.144 177.584 -0.007 0.000 1.181 131 A CA 1.799 53.829 52.037 -0.010 0.000 0.623 131 A CB -0.933 18.061 19.000 -0.009 0.000 0.818 131 A HN 0.257 nan 8.150 nan 0.000 0.443 132 V N -0.257 119.657 119.914 -0.001 0.000 2.358 132 V HA -0.197 3.921 4.120 -0.004 0.000 0.246 132 V C 3.044 179.136 176.094 -0.002 0.000 1.047 132 V CA 1.747 64.048 62.300 0.001 0.000 1.035 132 V CB -1.203 30.628 31.823 0.013 0.000 0.658 132 V HN 0.610 nan 8.190 nan 0.000 0.452 133 A N -0.408 122.413 122.820 0.001 0.000 1.908 133 A HA -0.264 4.053 4.320 -0.004 0.000 0.218 133 A C 2.256 179.828 177.584 -0.020 0.000 1.181 133 A CA 2.326 54.356 52.037 -0.010 0.000 0.627 133 A CB -0.501 18.489 19.000 -0.017 0.000 0.818 133 A HN 0.490 nan 8.150 nan 0.000 0.445 134 M N -1.382 118.206 119.600 -0.020 0.000 2.159 134 M HA -0.119 4.358 4.480 -0.004 0.000 0.263 134 M C 2.224 178.514 176.300 -0.017 0.000 1.063 134 M CA 1.191 56.478 55.300 -0.022 0.000 1.110 134 M CB -0.223 32.363 32.600 -0.023 0.000 1.374 134 M HN 0.234 nan 8.290 nan 0.000 0.411 135 R N -0.454 120.038 120.500 -0.014 0.000 2.161 135 R HA 0.086 4.424 4.340 -0.004 0.000 0.213 135 R C 1.900 178.192 176.300 -0.013 0.000 1.055 135 R CA 0.806 56.899 56.100 -0.011 0.000 0.996 135 R CB -0.596 29.699 30.300 -0.009 0.000 0.901 135 R HN 0.460 nan 8.270 nan 0.000 0.456 136 M N 0.159 119.750 119.600 -0.015 0.000 2.156 136 M HA -0.118 4.359 4.480 -0.004 0.000 0.264 136 M C 0.192 176.481 176.300 -0.018 0.000 1.067 136 M CA 1.503 56.793 55.300 -0.017 0.000 1.131 136 M CB 0.395 32.983 32.600 -0.019 0.000 1.368 136 M HN -0.178 nan 8.290 nan 0.000 0.416 137 Q N -0.185 119.603 119.800 -0.021 0.000 3.090 137 Q HA 0.297 4.634 4.340 -0.004 0.000 0.241 137 Q C -2.342 173.643 176.000 -0.024 0.000 0.958 137 Q CA -2.071 53.719 55.803 -0.023 0.000 0.715 137 Q CB 0.906 29.627 28.738 -0.028 0.000 1.298 137 Q HN 0.053 nan 8.270 nan 0.000 0.468 138 P HA -0.134 nan 4.420 nan 0.000 0.221 138 P C 0.624 177.912 177.300 -0.021 0.000 1.145 138 P CA 1.435 64.524 63.100 -0.018 0.000 0.795 138 P CB 0.291 31.983 31.700 -0.014 0.000 0.775 139 A N 0.039 122.846 122.820 -0.021 0.000 2.178 139 A HA -0.155 4.163 4.320 -0.004 0.000 0.218 139 A C 1.963 179.530 177.584 -0.029 0.000 1.157 139 A CA 1.091 53.114 52.037 -0.023 0.000 0.689 139 A CB -1.543 17.444 19.000 -0.022 0.000 0.787 139 A HN 0.402 nan 8.150 nan 0.000 0.465 140 I N -3.387 117.162 120.570 -0.034 0.000 2.830 140 I HA -0.122 4.046 4.170 -0.004 0.000 0.263 140 I C 1.843 177.937 176.117 -0.039 0.000 1.230 140 I CA 0.808 62.083 61.300 -0.042 0.000 1.480 140 I CB -0.333 37.636 38.000 -0.052 0.000 1.095 140 I HN 0.195 nan 8.210 nan 0.000 0.455 141 L N 1.325 122.529 121.223 -0.032 0.000 1.989 141 L HA -0.076 4.261 4.340 -0.004 0.000 0.211 141 L C 0.076 176.929 176.870 -0.028 0.000 1.071 141 L CA 1.599 56.421 54.840 -0.031 0.000 0.749 141 L CB -2.341 39.703 42.059 -0.025 0.000 0.890 141 L HN 0.267 nan 8.230 nan 0.000 0.431 142 P HA -0.147 nan 4.420 nan 0.000 0.222 142 P C 1.118 178.405 177.300 -0.023 0.000 1.147 142 P CA 1.142 64.230 63.100 -0.021 0.000 0.790 142 P CB -0.046 31.643 31.700 -0.017 0.000 0.780 143 K N -0.666 119.717 120.400 -0.029 0.000 2.365 143 K HA 0.103 4.420 4.320 -0.004 0.000 0.197 143 K C 0.929 177.508 176.600 -0.034 0.000 1.042 143 K CA 0.154 56.422 56.287 -0.033 0.000 0.987 143 K CB -0.215 32.260 32.500 -0.041 0.000 0.779 143 K HN 0.304 nan 8.250 nan 0.000 0.484 144 I N 2.031 122.580 120.570 -0.035 0.000 2.379 144 I HA 0.091 4.258 4.170 -0.004 0.000 0.290 144 I C 1.837 177.939 176.117 -0.026 0.000 1.063 144 I CA -0.143 61.136 61.300 -0.035 0.000 1.351 144 I CB 0.969 38.943 38.000 -0.043 0.000 1.410 144 I HN 0.014 nan 8.210 nan 0.000 0.505 145 R N 5.025 125.514 120.500 -0.018 0.000 2.073 145 R HA -0.026 4.312 4.340 -0.004 0.000 0.234 145 R C 0.434 176.730 176.300 -0.006 0.000 1.134 145 R CA 1.489 57.584 56.100 -0.008 0.000 0.952 145 R CB 0.335 30.635 30.300 0.001 0.000 0.850 145 R HN 0.766 nan 8.270 nan 0.000 0.433 146 E N -1.182 119.013 120.200 -0.008 0.000 2.396 146 E HA 0.284 4.632 4.350 -0.004 0.000 0.280 146 E C -1.708 174.876 176.600 -0.026 0.000 1.065 146 E CA -0.636 55.757 56.400 -0.011 0.000 0.831 146 E CB 1.341 31.054 29.700 0.022 0.000 1.272 146 E HN 0.123 nan 8.360 nan 0.000 0.443 147 I N 2.758 123.295 120.570 -0.056 0.000 2.389 147 I HA 0.342 4.509 4.170 -0.004 0.000 0.288 147 I C -0.796 175.271 176.117 -0.084 0.000 0.999 147 I CA -0.968 60.286 61.300 -0.075 0.000 1.129 147 I CB 1.814 39.738 38.000 -0.126 0.000 1.288 147 I HN 0.203 nan 8.210 nan 0.000 0.444 148 V N 7.361 127.245 119.914 -0.051 0.000 2.275 148 V HA 0.321 4.439 4.120 -0.004 0.000 0.272 148 V C -0.198 175.865 176.094 -0.053 0.000 1.028 148 V CA -0.587 61.672 62.300 -0.069 0.000 0.810 148 V CB 0.999 32.823 31.823 0.001 0.000 1.043 148 V HN 0.487 nan 8.190 nan 0.000 0.453 149 L N 2.442 123.619 121.223 -0.077 0.000 2.331 149 L HA 0.779 5.116 4.340 -0.004 0.000 0.275 149 L C -0.352 176.512 176.870 -0.011 0.000 1.022 149 L CA -0.527 54.291 54.840 -0.037 0.000 0.812 149 L CB 1.427 43.454 42.059 -0.053 0.000 1.257 149 L HN 0.465 nan 8.230 nan 0.000 0.435 150 M N 2.968 122.580 119.600 0.020 0.000 2.108 150 M HA 0.741 5.218 4.480 -0.004 0.000 0.354 150 M C -0.197 176.124 176.300 0.035 0.000 1.229 150 M CA 0.181 55.501 55.300 0.033 0.000 1.081 150 M CB -0.011 32.626 32.600 0.061 0.000 1.606 150 M HN 1.055 nan 8.290 nan 0.000 0.467 151 G N 2.314 111.134 108.800 0.034 0.000 2.355 151 G HA2 0.528 4.486 3.960 -0.004 0.000 0.296 151 G HA3 0.528 4.486 3.960 -0.004 0.000 0.296 151 G C -0.678 174.239 174.900 0.028 0.000 1.507 151 G CA 0.289 45.408 45.100 0.032 0.000 0.823 151 G HN 1.222 nan 8.290 nan 0.000 0.569 152 G N -1.162 107.628 108.800 -0.016 0.000 2.796 152 G HA2 0.547 4.504 3.960 -0.004 0.000 0.571 152 G HA3 0.547 4.504 3.960 -0.004 0.000 0.571 152 G C -0.034 174.828 174.900 -0.064 0.000 1.370 152 G CA 0.752 45.821 45.100 -0.051 0.000 0.856 152 G HN 2.764 nan 8.290 nan 0.000 0.538 153 A N -1.251 121.523 122.820 -0.076 0.000 2.532 153 A HA 0.767 5.085 4.320 -0.004 0.000 0.296 153 A C -0.060 177.485 177.584 -0.065 0.000 1.058 153 A CA 0.488 52.455 52.037 -0.116 0.000 0.729 153 A CB 0.577 19.487 19.000 -0.150 0.000 1.285 153 A HN 2.273 nan 8.150 nan 0.000 0.396 154 Y N 1.133 121.406 120.300 -0.045 0.000 2.420 154 Y HA 0.435 4.981 4.550 -0.007 0.000 0.292 154 Y C 1.191 177.071 175.900 -0.035 0.000 1.119 154 Y CA 0.830 58.904 58.100 -0.042 0.000 1.229 154 Y CB -0.445 37.997 38.460 -0.030 0.000 1.026 154 Y HN 0.668 nan 8.280 nan 0.000 0.554 155 G N 0.425 109.088 108.800 -0.228 0.000 3.434 155 G HA2 0.252 4.209 3.960 -0.004 0.000 0.192 155 G HA3 0.252 4.209 3.960 -0.004 0.000 0.192 155 G C -0.553 174.283 174.900 -0.107 0.000 1.704 155 G CA -0.189 44.836 45.100 -0.125 0.000 0.936 155 G HN 0.167 nan 8.290 nan 0.000 0.623 156 T N 0.773 115.254 114.554 -0.122 0.000 2.869 156 T HA 0.513 4.860 4.350 -0.004 0.000 0.295 156 T C 0.838 175.461 174.700 -0.128 0.000 0.987 156 T CA 0.207 62.245 62.100 -0.102 0.000 1.109 156 T CB 1.169 69.985 68.868 -0.085 0.000 0.932 156 T HN 0.587 nan 8.240 nan 0.000 0.518 157 G N 1.975 110.705 108.800 -0.117 0.000 2.570 157 G HA2 0.238 4.195 3.960 -0.004 0.000 0.276 157 G HA3 0.238 4.195 3.960 -0.004 0.000 0.276 157 G C 0.781 175.572 174.900 -0.181 0.000 1.346 157 G CA -0.499 44.521 45.100 -0.133 0.000 1.034 157 G HN 0.728 nan 8.290 nan 0.000 0.512 158 N N -1.785 116.796 118.700 -0.198 0.000 2.724 158 N HA 0.051 4.789 4.740 -0.004 0.000 0.226 158 N C 1.649 177.102 175.510 -0.094 0.000 1.030 158 N CA 0.282 53.100 53.050 -0.387 0.000 1.038 158 N CB -0.441 37.587 38.487 -0.765 0.000 1.475 158 N HN 0.360 nan 8.380 nan 0.000 0.472 159 F N 2.053 121.955 119.950 -0.081 0.000 2.171 159 F HA 0.027 4.549 4.527 -0.008 0.000 0.300 159 F C 0.900 176.598 175.800 -0.172 0.000 1.090 159 F CA 1.496 59.505 58.000 0.014 0.000 1.293 159 F CB -0.031 39.054 39.000 0.142 0.000 1.013 159 F HN 0.322 nan 8.300 nan 0.000 0.486 160 T N -4.257 110.200 114.554 -0.161 0.000 2.887 160 T HA 0.377 4.724 4.350 -0.004 0.000 0.292 160 T C -2.071 172.543 174.700 -0.143 0.000 1.087 160 T CA -1.891 60.073 62.100 -0.227 0.000 1.009 160 T CB 1.515 70.153 68.868 -0.383 0.000 1.203 160 T HN -0.342 nan 8.240 nan 0.000 0.518 161 P HA 0.029 nan 4.420 nan 0.000 0.219 161 P C 1.276 178.531 177.300 -0.076 0.000 1.146 161 P CA 0.832 63.886 63.100 -0.075 0.000 0.808 161 P CB 0.061 31.731 31.700 -0.051 0.000 0.779 162 S N -1.784 113.866 115.700 -0.082 0.000 2.492 162 S HA 0.344 4.811 4.470 -0.004 0.000 0.218 162 S C 0.916 175.471 174.600 -0.075 0.000 1.016 162 S CA 0.140 58.304 58.200 -0.059 0.000 0.916 162 S CB 0.109 63.297 63.200 -0.021 0.000 0.791 162 S HN 0.112 nan 8.310 nan 0.000 0.513 163 A N 1.328 124.077 122.820 -0.118 0.000 2.414 163 A HA 0.634 4.952 4.320 -0.004 0.000 0.306 163 A C -0.480 177.055 177.584 -0.081 0.000 1.054 163 A CA -0.588 51.391 52.037 -0.096 0.000 0.724 163 A CB 1.219 20.176 19.000 -0.070 0.000 1.267 163 A HN 0.099 nan 8.150 nan 0.000 0.418 164 E N 1.735 121.907 120.200 -0.047 0.000 2.319 164 E HA 0.188 4.536 4.350 -0.004 0.000 0.268 164 E C 0.204 176.847 176.600 0.071 0.000 1.050 164 E CA -0.472 55.919 56.400 -0.015 0.000 0.878 164 E CB 0.692 30.358 29.700 -0.057 0.000 1.066 164 E HN 0.579 nan 8.360 nan 0.000 0.406 165 F N 5.187 125.131 119.950 -0.009 0.000 2.065 165 F HA -0.287 4.239 4.527 -0.001 0.000 0.298 165 F C 1.582 177.363 175.800 -0.031 0.000 1.112 165 F CA 2.055 60.052 58.000 -0.004 0.000 1.212 165 F CB -0.243 38.768 39.000 0.019 0.000 0.975 165 F HN 0.501 nan 8.300 nan 0.000 0.476 166 N N 0.856 119.510 118.700 -0.076 0.000 2.061 166 N HA -0.215 4.522 4.740 -0.004 0.000 0.193 166 N C 1.920 177.291 175.510 -0.231 0.000 1.030 166 N CA 1.996 54.938 53.050 -0.181 0.000 0.856 166 N CB -0.523 37.959 38.487 -0.009 0.000 1.023 166 N HN 0.294 nan 8.380 nan 0.000 0.424 167 I N -0.170 120.315 120.570 -0.140 0.000 2.286 167 I HA -0.142 4.025 4.170 -0.004 0.000 0.245 167 I C 2.059 178.051 176.117 -0.208 0.000 1.104 167 I CA 0.568 61.782 61.300 -0.143 0.000 1.397 167 I CB -1.287 36.646 38.000 -0.112 0.000 1.072 167 I HN -0.019 nan 8.210 nan 0.000 0.417 168 F N 2.358 122.096 119.950 -0.355 0.000 2.216 168 F HA -0.130 4.389 4.527 -0.014 0.000 0.300 168 F C 2.453 177.965 175.800 -0.478 0.000 1.085 168 F CA 1.243 59.008 58.000 -0.391 0.000 1.326 168 F CB -0.281 38.565 39.000 -0.256 0.000 1.027 168 F HN 0.041 nan 8.300 nan 0.000 0.497 169 A N -1.454 120.981 122.820 -0.641 0.000 2.121 169 A HA -0.082 4.235 4.320 -0.004 0.000 0.218 169 A C 0.525 177.831 177.584 -0.463 0.000 1.154 169 A CA 1.605 53.226 52.037 -0.693 0.000 0.679 169 A CB -0.353 18.089 19.000 -0.930 0.000 0.795 169 A HN 0.361 nan 8.150 nan 0.000 0.458 170 D N -2.605 117.557 120.400 -0.397 0.000 2.752 170 D HA 0.243 4.881 4.640 -0.004 0.000 0.242 170 D C -2.520 173.623 176.300 -0.261 0.000 1.295 170 D CA -1.109 52.724 54.000 -0.278 0.000 0.846 170 D CB 0.850 41.540 40.800 -0.184 0.000 1.454 170 D HN -0.051 nan 8.370 nan 0.000 0.535 171 P HA -0.066 nan 4.420 nan 0.000 0.217 171 P C 0.963 178.163 177.300 -0.166 0.000 1.150 171 P CA 0.976 63.869 63.100 -0.344 0.000 0.832 171 P CB 0.686 31.975 31.700 -0.684 0.000 0.787 172 E N -0.227 119.908 120.200 -0.109 0.000 2.072 172 E HA -0.111 4.236 4.350 -0.004 0.000 0.191 172 E C 2.133 178.716 176.600 -0.028 0.000 0.985 172 E CA 1.437 57.816 56.400 -0.035 0.000 0.801 172 E CB -1.177 28.519 29.700 -0.006 0.000 0.750 172 E HN 0.124 nan 8.360 nan 0.000 0.452 173 A N 1.030 123.823 122.820 -0.044 0.000 1.902 173 A HA -0.087 4.230 4.320 -0.004 0.000 0.217 173 A C 2.371 179.959 177.584 0.007 0.000 1.181 173 A CA 1.824 53.846 52.037 -0.024 0.000 0.623 173 A CB -0.861 18.115 19.000 -0.040 0.000 0.818 173 A HN 0.285 nan 8.150 nan 0.000 0.443 174 A N -0.037 122.786 122.820 0.004 0.000 1.902 174 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 174 A C 2.163 179.845 177.584 0.164 0.000 1.181 174 A CA 2.183 54.283 52.037 0.105 0.000 0.623 174 A CB -0.460 18.556 19.000 0.026 0.000 0.818 174 A HN 0.491 nan 8.150 nan 0.000 0.443 175 R N 0.077 120.607 120.500 0.051 0.000 2.091 175 R HA -0.104 4.233 4.340 -0.004 0.000 0.238 175 R C 1.771 178.120 176.300 0.081 0.000 1.136 175 R CA 2.187 58.321 56.100 0.056 0.000 0.959 175 R CB -1.255 29.055 30.300 0.016 0.000 0.856 175 R HN 0.247 nan 8.270 nan 0.000 0.437 176 V N -0.258 119.687 119.914 0.052 0.000 2.255 176 V HA -0.254 3.863 4.120 -0.004 0.000 0.247 176 V C 2.351 178.465 176.094 0.033 0.000 1.051 176 V CA 2.007 64.327 62.300 0.034 0.000 1.018 176 V CB -0.486 31.345 31.823 0.013 0.000 0.641 176 V HN 0.232 nan 8.190 nan 0.000 0.445 177 V N -1.205 118.731 119.914 0.036 0.000 2.358 177 V HA -0.214 3.903 4.120 -0.004 0.000 0.246 177 V C 2.089 178.127 176.094 -0.093 0.000 1.047 177 V CA 2.009 64.281 62.300 -0.047 0.000 1.035 177 V CB -0.699 31.073 31.823 -0.086 0.000 0.658 177 V HN 0.478 nan 8.190 nan 0.000 0.452 178 F N 0.924 120.845 119.950 -0.048 0.000 2.748 178 F HA -0.048 4.479 4.527 0.001 0.000 0.299 178 F C 2.108 177.883 175.800 -0.042 0.000 1.154 178 F CA 1.320 59.285 58.000 -0.058 0.000 1.446 178 F CB -0.281 38.669 39.000 -0.083 0.000 1.112 178 F HN 0.293 nan 8.300 nan 0.000 0.584 179 T N -4.428 110.190 114.554 0.106 0.000 3.129 179 T HA 0.064 4.411 4.350 -0.004 0.000 0.267 179 T C 1.711 176.431 174.700 0.033 0.000 1.018 179 T CA 0.418 62.562 62.100 0.074 0.000 0.903 179 T CB -0.348 68.564 68.868 0.073 0.000 1.067 179 T HN 0.155 nan 8.240 nan 0.000 0.549 180 S N 1.058 116.757 115.700 -0.001 0.000 2.453 180 S HA 0.291 4.758 4.470 -0.004 0.000 0.231 180 S C 2.226 176.817 174.600 -0.015 0.000 1.005 180 S CA 0.655 58.843 58.200 -0.019 0.000 0.949 180 S CB -0.934 62.236 63.200 -0.049 0.000 0.774 180 S HN 1.289 nan 8.310 nan 0.000 0.510 181 G N 0.386 109.179 108.800 -0.011 0.000 2.184 181 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.264 181 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.264 181 G C 0.122 175.010 174.900 -0.020 0.000 0.975 181 G CA 0.207 45.305 45.100 -0.003 0.000 0.642 181 G HN 0.681 nan 8.290 nan 0.000 0.536 182 V N 1.681 121.569 119.914 -0.043 0.000 2.775 182 V HA 0.398 4.516 4.120 -0.004 0.000 0.299 182 V C -1.351 174.708 176.094 -0.058 0.000 1.062 182 V CA -1.207 61.063 62.300 -0.049 0.000 1.063 182 V CB 1.255 33.039 31.823 -0.065 0.000 0.994 182 V HN 0.124 nan 8.190 nan 0.000 0.483 183 P HA 0.181 nan 4.420 nan 0.000 0.263 183 P C -0.924 176.333 177.300 -0.071 0.000 1.195 183 P CA 0.401 63.478 63.100 -0.038 0.000 0.762 183 P CB 0.204 31.895 31.700 -0.015 0.000 0.799 184 L N 3.473 124.640 121.223 -0.092 0.000 2.386 184 L HA 0.571 4.908 4.340 -0.004 0.000 0.271 184 L C -0.497 176.295 176.870 -0.130 0.000 0.993 184 L CA -1.095 53.650 54.840 -0.158 0.000 0.819 184 L CB 2.315 44.217 42.059 -0.262 0.000 1.294 184 L HN 0.034 nan 8.230 nan 0.000 0.414 185 V N 3.714 123.530 119.914 -0.162 0.000 2.540 185 V HA 0.444 4.561 4.120 -0.004 0.000 0.302 185 V C -0.265 175.721 176.094 -0.180 0.000 1.035 185 V CA -0.404 61.770 62.300 -0.210 0.000 0.873 185 V CB 2.078 33.667 31.823 -0.389 0.000 0.992 185 V HN 0.772 nan 8.190 nan 0.000 0.428 186 M N 6.167 125.700 119.600 -0.112 0.000 2.043 186 M HA 0.498 4.976 4.480 -0.004 0.000 0.322 186 M C -0.986 175.295 176.300 -0.031 0.000 0.962 186 M CA -0.538 54.752 55.300 -0.017 0.000 0.927 186 M CB 1.044 33.720 32.600 0.127 0.000 1.466 186 M HN 0.492 nan 8.290 nan 0.000 0.412 187 M N 4.359 123.930 119.600 -0.047 0.000 2.497 187 M HA 0.293 4.770 4.480 -0.004 0.000 0.336 187 M C 0.455 176.760 176.300 0.010 0.000 1.378 187 M CA -0.001 55.283 55.300 -0.027 0.000 1.375 187 M CB -0.536 32.046 32.600 -0.030 0.000 1.337 187 M HN 0.762 nan 8.290 nan 0.000 0.461 188 G N 2.010 110.821 108.800 0.018 0.000 2.535 188 G HA2 0.545 4.502 3.960 -0.004 0.000 0.303 188 G HA3 0.545 4.502 3.960 -0.004 0.000 0.303 188 G C 0.912 175.794 174.900 -0.030 0.000 1.237 188 G CA -0.757 44.341 45.100 -0.003 0.000 0.986 188 G HN 0.720 nan 8.290 nan 0.000 0.494 189 L N -0.099 121.079 121.223 -0.074 0.000 2.131 189 L HA -0.097 4.240 4.340 -0.004 0.000 0.210 189 L C 2.396 179.211 176.870 -0.092 0.000 1.092 189 L CA 1.205 56.007 54.840 -0.064 0.000 0.759 189 L CB -0.361 41.629 42.059 -0.115 0.000 0.903 189 L HN 0.558 nan 8.230 nan 0.000 0.435 190 D N 0.387 120.662 120.400 -0.208 0.000 2.133 190 D HA -0.257 4.380 4.640 -0.004 0.000 0.195 190 D C 2.171 178.412 176.300 -0.099 0.000 0.997 190 D CA 1.537 55.373 54.000 -0.272 0.000 0.840 190 D CB -0.054 40.325 40.800 -0.700 0.000 0.947 190 D HN 0.378 nan 8.370 nan 0.000 0.452 191 L N 0.959 122.158 121.223 -0.039 0.000 2.084 191 L HA -0.116 4.221 4.340 -0.004 0.000 0.202 191 L C 2.750 179.608 176.870 -0.020 0.000 1.074 191 L CA 1.648 56.486 54.840 -0.004 0.000 0.757 191 L CB -0.484 41.583 42.059 0.015 0.000 0.918 191 L HN 0.047 nan 8.230 nan 0.000 0.444 192 T N -3.264 111.297 114.554 0.012 0.000 2.915 192 T HA -0.110 4.237 4.350 -0.004 0.000 0.269 192 T C 1.657 176.361 174.700 0.006 0.000 1.071 192 T CA 1.127 63.248 62.100 0.035 0.000 1.132 192 T CB -0.608 68.406 68.868 0.242 0.000 0.878 192 T HN 0.278 nan 8.240 nan 0.000 0.479 193 N N 1.880 120.611 118.700 0.051 0.000 2.443 193 N HA -0.047 4.690 4.740 -0.004 0.000 0.184 193 N C 1.863 177.379 175.510 0.010 0.000 1.037 193 N CA 0.772 53.839 53.050 0.029 0.000 0.896 193 N CB -0.346 38.161 38.487 0.033 0.000 0.959 193 N HN 0.670 nan 8.380 nan 0.000 0.442 194 Q N -0.645 119.153 119.800 -0.003 0.000 2.364 194 Q HA -0.030 4.308 4.340 -0.004 0.000 0.207 194 Q C 0.959 176.985 176.000 0.042 0.000 0.970 194 Q CA 1.161 56.976 55.803 0.020 0.000 0.888 194 Q CB -0.064 28.679 28.738 0.008 0.000 0.951 194 Q HN 0.420 nan 8.270 nan 0.000 0.469 195 T N -1.826 112.716 114.554 -0.020 0.000 3.312 195 T HA 0.241 4.588 4.350 -0.004 0.000 0.251 195 T C 0.521 175.395 174.700 0.289 0.000 1.012 195 T CA -0.546 61.577 62.100 0.039 0.000 0.925 195 T CB -0.793 67.906 68.868 -0.282 0.000 1.049 195 T HN 0.074 nan 8.240 nan 0.000 0.583 196 V N -0.517 119.528 119.914 0.218 0.000 2.584 196 V HA 0.125 4.243 4.120 -0.004 0.000 0.303 196 V C 0.947 177.222 176.094 0.302 0.000 1.035 196 V CA -1.368 61.052 62.300 0.200 0.000 1.172 196 V CB -0.730 31.171 31.823 0.131 0.000 0.896 196 V HN 0.615 nan 8.190 nan 0.000 0.486 197 C N 7.788 127.227 119.300 0.232 0.000 2.116 197 C HA 0.561 5.019 4.460 -0.004 0.000 0.367 197 C C 1.243 176.233 174.990 -0.001 0.000 1.039 197 C CA 0.182 59.272 59.018 0.121 0.000 1.465 197 C CB -1.714 26.143 27.740 0.194 0.000 1.783 197 C HN 1.215 nan 8.230 nan 0.000 0.470 198 T N 3.666 118.187 114.554 -0.055 0.000 2.788 198 T HA 0.275 4.622 4.350 -0.004 0.000 0.287 198 T C -1.571 173.076 174.700 -0.088 0.000 1.007 198 T CA -1.090 60.973 62.100 -0.061 0.000 1.005 198 T CB 0.594 69.430 68.868 -0.054 0.000 1.012 198 T HN 0.321 nan 8.240 nan 0.000 0.530 199 P HA -0.126 nan 4.420 nan 0.000 0.218 199 P C 1.397 178.648 177.300 -0.082 0.000 1.148 199 P CA 1.112 64.171 63.100 -0.068 0.000 0.822 199 P CB -0.048 31.612 31.700 -0.067 0.000 0.784 200 D N -0.806 119.533 120.400 -0.102 0.000 2.178 200 D HA -0.097 4.541 4.640 -0.004 0.000 0.202 200 D C 1.735 177.929 176.300 -0.178 0.000 0.974 200 D CA 1.033 54.963 54.000 -0.116 0.000 0.841 200 D CB -0.995 39.744 40.800 -0.102 0.000 0.953 200 D HN 0.058 nan 8.370 nan 0.000 0.478 201 V N 1.563 121.318 119.914 -0.264 0.000 2.307 201 V HA -0.213 3.904 4.120 -0.004 0.000 0.245 201 V C 2.825 178.761 176.094 -0.265 0.000 1.045 201 V CA 1.151 63.187 62.300 -0.440 0.000 1.024 201 V CB -0.489 30.840 31.823 -0.824 0.000 0.651 201 V HN 0.163 nan 8.190 nan 0.000 0.449 202 I N 0.741 121.263 120.570 -0.079 0.000 2.163 202 I HA -0.286 3.881 4.170 -0.004 0.000 0.243 202 I C 2.710 178.815 176.117 -0.020 0.000 1.085 202 I CA 1.673 63.018 61.300 0.076 0.000 1.347 202 I CB -0.676 37.378 38.000 0.091 0.000 1.044 202 I HN 0.305 nan 8.210 nan 0.000 0.408 203 A N 0.829 123.613 122.820 -0.061 0.000 1.902 203 A HA -0.259 4.058 4.320 -0.004 0.000 0.217 203 A C 2.458 179.987 177.584 -0.091 0.000 1.181 203 A CA 1.875 53.874 52.037 -0.063 0.000 0.623 203 A CB -0.711 18.252 19.000 -0.062 0.000 0.818 203 A HN 0.401 nan 8.150 nan 0.000 0.443 204 R N -1.061 119.356 120.500 -0.138 0.000 2.091 204 R HA -0.166 4.171 4.340 -0.004 0.000 0.238 204 R C 1.846 178.040 176.300 -0.177 0.000 1.136 204 R CA 2.073 58.080 56.100 -0.156 0.000 0.959 204 R CB -0.286 29.897 30.300 -0.196 0.000 0.856 204 R HN 0.418 nan 8.270 nan 0.000 0.437 205 M N 0.476 119.923 119.600 -0.255 0.000 2.319 205 M HA -0.045 4.432 4.480 -0.004 0.000 0.265 205 M C 1.748 177.970 176.300 -0.130 0.000 1.068 205 M CA 1.371 56.491 55.300 -0.299 0.000 1.118 205 M CB -0.706 31.478 32.600 -0.692 0.000 1.395 205 M HN 0.221 nan 8.290 nan 0.000 0.435 206 E N 0.139 120.298 120.200 -0.069 0.000 2.072 206 E HA -0.187 4.161 4.350 -0.004 0.000 0.191 206 E C 2.210 178.790 176.600 -0.034 0.000 0.985 206 E CA 0.897 57.282 56.400 -0.025 0.000 0.801 206 E CB -0.115 29.579 29.700 -0.010 0.000 0.750 206 E HN 0.415 nan 8.360 nan 0.000 0.452 207 R N 0.705 121.175 120.500 -0.049 0.000 2.081 207 R HA -0.141 4.197 4.340 -0.004 0.000 0.235 207 R C 2.257 178.533 176.300 -0.038 0.000 1.131 207 R CA 1.309 57.384 56.100 -0.042 0.000 0.960 207 R CB -0.193 30.078 30.300 -0.048 0.000 0.856 207 R HN 0.130 nan 8.270 nan 0.000 0.436 208 A N 0.293 123.081 122.820 -0.053 0.000 1.908 208 A HA 0.070 4.387 4.320 -0.004 0.000 0.218 208 A C 1.375 178.947 177.584 -0.020 0.000 1.181 208 A CA 1.639 53.651 52.037 -0.041 0.000 0.627 208 A CB -1.098 17.865 19.000 -0.062 0.000 0.818 208 A HN 0.714 nan 8.150 nan 0.000 0.445 209 G N -2.267 106.521 108.800 -0.019 0.000 2.598 209 G HA2 0.318 4.275 3.960 -0.004 0.000 0.244 209 G HA3 0.318 4.275 3.960 -0.004 0.000 0.244 209 G C 1.209 176.119 174.900 0.017 0.000 1.302 209 G CA 0.557 45.657 45.100 -0.001 0.000 0.903 209 G HN 2.599 nan 8.290 nan 0.000 0.575 210 G N -1.955 106.858 108.800 0.022 0.000 2.796 210 G HA2 0.182 4.139 3.960 -0.004 0.000 0.226 210 G HA3 0.182 4.139 3.960 -0.004 0.000 0.226 210 G C -0.919 174.003 174.900 0.036 0.000 1.381 210 G CA 0.611 45.735 45.100 0.040 0.000 0.867 210 G HN 1.188 nan 8.290 nan 0.000 0.552 211 P HA -0.014 nan 4.420 nan 0.000 0.215 211 P C 2.177 179.462 177.300 -0.025 0.000 1.153 211 P CA 3.090 66.200 63.100 0.016 0.000 0.853 211 P CB -0.105 31.616 31.700 0.035 0.000 0.788 212 A N -0.442 122.348 122.820 -0.050 0.000 1.968 212 A HA 0.047 4.364 4.320 -0.004 0.000 0.217 212 A C 2.453 180.057 177.584 0.034 0.000 1.169 212 A CA 1.724 53.700 52.037 -0.102 0.000 0.638 212 A CB -1.734 17.149 19.000 -0.196 0.000 0.812 212 A HN 0.266 nan 8.150 nan 0.000 0.446 213 G N -0.168 108.654 108.800 0.036 0.000 2.404 213 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.215 213 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.215 213 G C 1.406 176.354 174.900 0.080 0.000 1.174 213 G CA 0.956 46.079 45.100 0.038 0.000 0.780 213 G HN 0.632 nan 8.290 nan 0.000 0.537 214 E N -0.258 119.968 120.200 0.044 0.000 2.051 214 E HA -0.114 4.233 4.350 -0.004 0.000 0.192 214 E C 2.390 179.012 176.600 0.037 0.000 0.991 214 E CA 0.860 57.278 56.400 0.031 0.000 0.799 214 E CB -0.190 29.511 29.700 0.002 0.000 0.748 214 E HN 0.334 nan 8.360 nan 0.000 0.449 215 L N 0.428 121.671 121.223 0.034 0.000 2.056 215 L HA -0.115 4.222 4.340 -0.004 0.000 0.207 215 L C 2.089 179.006 176.870 0.079 0.000 1.078 215 L CA 1.422 56.274 54.840 0.021 0.000 0.749 215 L CB -0.478 41.591 42.059 0.017 0.000 0.901 215 L HN 0.069 nan 8.230 nan 0.000 0.433 216 F N -0.643 119.305 119.950 -0.004 0.000 2.095 216 F HA -0.299 4.225 4.527 -0.004 0.000 0.298 216 F C 2.803 178.625 175.800 0.036 0.000 1.104 216 F CA 1.993 60.012 58.000 0.031 0.000 1.232 216 F CB -0.443 38.573 39.000 0.027 0.000 0.987 216 F HN 0.226 nan 8.300 nan 0.000 0.475 217 S N -0.102 115.765 115.700 0.277 0.000 2.356 217 S HA -0.205 4.262 4.470 -0.004 0.000 0.223 217 S C 1.786 176.421 174.600 0.059 0.000 1.032 217 S CA 1.794 60.093 58.200 0.166 0.000 1.005 217 S CB -0.594 62.678 63.200 0.121 0.000 0.867 217 S HN 0.466 nan 8.310 nan 0.000 0.449 218 D N 1.054 121.472 120.400 0.031 0.000 2.178 218 D HA -0.020 4.617 4.640 -0.004 0.000 0.201 218 D C 1.842 178.167 176.300 0.042 0.000 0.980 218 D CA 0.969 54.973 54.000 0.006 0.000 0.842 218 D CB -0.291 40.471 40.800 -0.064 0.000 0.948 218 D HN 0.466 nan 8.370 nan 0.000 0.472 219 I N 0.120 120.707 120.570 0.029 0.000 2.193 219 I HA -0.183 3.984 4.170 -0.004 0.000 0.240 219 I C 2.072 178.280 176.117 0.151 0.000 1.084 219 I CA 0.712 62.084 61.300 0.120 0.000 1.365 219 I CB -0.042 37.977 38.000 0.031 0.000 1.064 219 I HN -0.058 nan 8.210 nan 0.000 0.410 220 M N -0.099 119.458 119.600 -0.072 0.000 2.419 220 M HA -0.077 4.400 4.480 -0.004 0.000 0.264 220 M C 1.700 177.987 176.300 -0.022 0.000 1.082 220 M CA 1.331 56.564 55.300 -0.113 0.000 1.119 220 M CB -1.662 30.718 32.600 -0.367 0.000 1.398 220 M HN 0.227 nan 8.290 nan 0.000 0.453 221 N N -0.047 118.666 118.700 0.023 0.000 2.289 221 N HA -0.140 4.597 4.740 -0.004 0.000 0.184 221 N C 1.439 176.965 175.510 0.028 0.000 1.016 221 N CA 0.836 53.900 53.050 0.022 0.000 0.872 221 N CB -0.114 38.395 38.487 0.036 0.000 0.973 221 N HN 0.183 nan 8.380 nan 0.000 0.433 222 F N 1.121 121.039 119.950 -0.053 0.000 2.128 222 F HA -0.114 4.410 4.527 -0.005 0.000 0.295 222 F C 2.466 178.159 175.800 -0.178 0.000 1.100 222 F CA 1.375 59.324 58.000 -0.086 0.000 1.260 222 F CB -0.627 38.358 39.000 -0.025 0.000 1.009 222 F HN 0.030 nan 8.300 nan 0.000 0.476 223 T N -1.276 113.173 114.554 -0.176 0.000 3.088 223 T HA -0.075 4.272 4.350 -0.004 0.000 0.259 223 T C 1.887 176.481 174.700 -0.177 0.000 1.122 223 T CA 0.785 62.726 62.100 -0.265 0.000 1.095 223 T CB -0.657 68.075 68.868 -0.227 0.000 0.930 223 T HN 0.262 nan 8.240 nan 0.000 0.508 224 L N 1.535 122.679 121.223 -0.132 0.000 2.013 224 L HA -0.032 4.305 4.340 -0.004 0.000 0.212 224 L C 2.500 179.311 176.870 -0.098 0.000 1.073 224 L CA 1.920 56.706 54.840 -0.090 0.000 0.753 224 L CB -0.607 41.403 42.059 -0.083 0.000 0.890 224 L HN 0.240 nan 8.230 nan 0.000 0.432 225 K N -1.411 118.876 120.400 -0.188 0.000 2.044 225 K HA -0.133 4.184 4.320 -0.004 0.000 0.204 225 K C 1.989 178.489 176.600 -0.167 0.000 1.049 225 K CA 1.715 57.903 56.287 -0.165 0.000 0.945 225 K CB -0.205 32.144 32.500 -0.252 0.000 0.724 225 K HN 0.605 nan 8.250 nan 0.000 0.440 226 T N -0.631 113.731 114.554 -0.320 0.000 2.857 226 T HA -0.077 4.270 4.350 -0.004 0.000 0.266 226 T C 1.893 176.460 174.700 -0.222 0.000 1.048 226 T CA 0.684 62.602 62.100 -0.303 0.000 1.139 226 T CB -0.076 68.566 68.868 -0.377 0.000 0.874 226 T HN 0.186 nan 8.240 nan 0.000 0.455 227 Q N -0.176 119.549 119.800 -0.126 0.000 2.123 227 Q HA 0.058 4.395 4.340 -0.004 0.000 0.199 227 Q C 1.996 178.010 176.000 0.023 0.000 0.966 227 Q CA 0.912 56.712 55.803 -0.005 0.000 0.845 227 Q CB -0.462 28.324 28.738 0.081 0.000 0.907 227 Q HN 0.635 nan 8.270 nan 0.000 0.439 228 F N 2.346 122.237 119.950 -0.097 0.000 2.084 228 F HA -0.140 4.385 4.527 -0.003 0.000 0.296 228 F C 1.999 177.728 175.800 -0.119 0.000 1.111 228 F CA 1.486 59.437 58.000 -0.081 0.000 1.224 228 F CB -0.005 38.946 39.000 -0.082 0.000 0.991 228 F HN 0.033 nan 8.300 nan 0.000 0.471 229 E N -0.212 119.846 120.200 -0.237 0.000 2.150 229 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 229 E C 1.865 178.221 176.600 -0.406 0.000 0.985 229 E CA 1.137 57.336 56.400 -0.335 0.000 0.814 229 E CB -0.248 29.343 29.700 -0.182 0.000 0.752 229 E HN 0.544 nan 8.360 nan 0.000 0.466 230 N N -0.515 117.899 118.700 -0.476 0.000 2.305 230 N HA -0.036 4.702 4.740 -0.004 0.000 0.179 230 N C 0.934 176.030 175.510 -0.691 0.000 1.019 230 N CA 0.950 53.572 53.050 -0.714 0.000 0.869 230 N CB 0.273 38.079 38.487 -1.135 0.000 1.000 230 N HN 0.258 nan 8.380 nan 0.000 0.431 231 Y N -1.079 119.120 120.300 -0.170 0.000 2.563 231 Y HA 0.307 4.854 4.550 -0.005 0.000 0.250 231 Y C 1.364 177.177 175.900 -0.145 0.000 1.126 231 Y CA -0.133 57.889 58.100 -0.129 0.000 1.231 231 Y CB 1.091 39.515 38.460 -0.061 0.000 1.288 231 Y HN 0.004 nan 8.280 nan 0.000 0.537 232 G N 1.509 110.209 108.800 -0.167 0.000 2.155 232 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.257 232 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.257 232 G C -0.024 174.933 174.900 0.094 0.000 0.983 232 G CA -0.006 44.966 45.100 -0.213 0.000 0.676 232 G HN 0.250 nan 8.290 nan 0.000 0.528 233 L N -0.093 121.225 121.223 0.160 0.000 2.426 233 L HA 0.474 4.812 4.340 -0.004 0.000 0.271 233 L C 1.949 178.973 176.870 0.256 0.000 1.169 233 L CA 0.153 55.108 54.840 0.191 0.000 0.836 233 L CB 0.953 43.111 42.059 0.166 0.000 1.112 233 L HN 0.209 nan 8.230 nan 0.000 0.465 234 A N 2.575 125.497 122.820 0.169 0.000 2.168 234 A HA 0.320 4.637 4.320 -0.004 0.000 0.215 234 A C 0.905 178.517 177.584 0.046 0.000 1.152 234 A CA 1.115 53.213 52.037 0.102 0.000 0.716 234 A CB -0.344 18.695 19.000 0.065 0.000 0.794 234 A HN 0.842 nan 8.150 nan 0.000 0.465 235 G N -2.664 106.179 108.800 0.072 0.000 2.623 235 G HA2 0.483 4.440 3.960 -0.004 0.000 0.290 235 G HA3 0.483 4.440 3.960 -0.004 0.000 0.290 235 G C -0.258 174.678 174.900 0.061 0.000 1.437 235 G CA -0.100 45.028 45.100 0.045 0.000 0.798 235 G HN 0.686 nan 8.290 nan 0.000 0.488 236 G N 0.637 109.458 108.800 0.036 0.000 2.358 236 G HA2 0.531 4.488 3.960 -0.004 0.000 0.273 236 G HA3 0.531 4.488 3.960 -0.004 0.000 0.273 236 G C -2.448 172.471 174.900 0.031 0.000 1.215 236 G CA -0.736 44.379 45.100 0.026 0.000 0.910 236 G HN 0.413 nan 8.290 nan 0.000 0.467 237 P HA 0.138 nan 4.420 nan 0.000 0.272 237 P C 0.520 177.713 177.300 -0.179 0.000 1.223 237 P CA -0.339 62.627 63.100 -0.223 0.000 0.784 237 P CB 1.135 32.406 31.700 -0.714 0.000 0.923 238 V N -0.348 119.548 119.914 -0.030 0.000 2.306 238 V HA 0.161 4.278 4.120 -0.004 0.000 0.286 238 V C 1.267 177.387 176.094 0.044 0.000 1.404 238 V CA -0.119 62.239 62.300 0.097 0.000 1.467 238 V CB -1.257 30.752 31.823 0.311 0.000 1.459 238 V HN 0.510 nan 8.190 nan 0.000 0.518 239 H N 0.874 119.998 119.070 0.091 0.000 2.289 239 H HA -0.165 4.389 4.556 -0.003 0.000 0.294 239 H C 1.512 176.866 175.328 0.044 0.000 1.095 239 H CA 2.533 58.604 56.048 0.039 0.000 1.256 239 H CB -0.066 29.733 29.762 0.061 0.000 1.359 239 H HN 0.530 nan 8.280 nan 0.000 0.487 240 D N 0.593 121.137 120.400 0.239 0.000 2.219 240 D HA -0.039 4.599 4.640 -0.004 0.000 0.205 240 D C 2.216 178.607 176.300 0.153 0.000 0.970 240 D CA 0.959 55.060 54.000 0.169 0.000 0.851 240 D CB -0.343 40.553 40.800 0.160 0.000 0.943 240 D HN 0.370 nan 8.370 nan 0.000 0.488 241 A N 0.599 123.529 122.820 0.184 0.000 2.067 241 A HA -0.126 4.191 4.320 -0.004 0.000 0.219 241 A C 2.270 180.002 177.584 0.246 0.000 1.158 241 A CA 1.946 54.125 52.037 0.237 0.000 0.661 241 A CB -0.867 18.339 19.000 0.344 0.000 0.801 241 A HN 0.368 nan 8.150 nan 0.000 0.452 242 T N -3.142 111.464 114.554 0.087 0.000 2.881 242 T HA -0.194 4.153 4.350 -0.004 0.000 0.270 242 T C 1.793 176.581 174.700 0.147 0.000 1.068 242 T CA 1.563 63.665 62.100 0.004 0.000 1.131 242 T CB -1.176 67.603 68.868 -0.148 0.000 0.871 242 T HN 0.416 nan 8.240 nan 0.000 0.479 243 C N 1.247 120.625 119.300 0.130 0.000 2.429 243 C HA 0.093 4.550 4.460 -0.004 0.000 0.277 243 C C 2.712 177.823 174.990 0.202 0.000 1.262 243 C CA -0.074 59.031 59.018 0.144 0.000 1.733 243 C CB -1.202 26.593 27.740 0.092 0.000 2.010 243 C HN 0.516 nan 8.230 nan 0.000 0.483 244 I N 1.730 122.408 120.570 0.180 0.000 2.202 244 I HA -0.058 4.109 4.170 -0.004 0.000 0.242 244 I C 2.767 178.988 176.117 0.172 0.000 1.091 244 I CA 2.006 63.401 61.300 0.157 0.000 1.368 244 I CB -2.177 35.901 38.000 0.130 0.000 1.058 244 I HN 0.369 nan 8.210 nan 0.000 0.410 245 G N 0.154 109.099 108.800 0.242 0.000 2.469 245 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.219 245 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.219 245 G C 1.819 176.998 174.900 0.464 0.000 1.150 245 G CA 1.029 46.332 45.100 0.338 0.000 0.763 245 G HN 0.398 nan 8.290 nan 0.000 0.561 246 Y N 0.882 121.341 120.300 0.264 0.000 2.224 246 Y HA -0.007 4.542 4.550 -0.003 0.000 0.289 246 Y C 2.489 178.454 175.900 0.109 0.000 1.146 246 Y CA 1.410 59.610 58.100 0.168 0.000 1.182 246 Y CB -0.101 38.417 38.460 0.097 0.000 0.983 246 Y HN 0.133 nan 8.280 nan 0.000 0.524 247 L N -0.828 120.494 121.223 0.165 0.000 2.240 247 L HA -0.110 4.227 4.340 -0.004 0.000 0.211 247 L C 2.125 178.995 176.870 -0.002 0.000 1.106 247 L CA 0.632 55.508 54.840 0.061 0.000 0.793 247 L CB -0.245 41.886 42.059 0.121 0.000 0.927 247 L HN 0.240 nan 8.230 nan 0.000 0.446 248 I N -0.688 119.890 120.570 0.013 0.000 2.333 248 I HA -0.135 4.032 4.170 -0.004 0.000 0.246 248 I C 0.753 176.877 176.117 0.012 0.000 1.106 248 I CA 0.913 62.180 61.300 -0.056 0.000 1.411 248 I CB 0.160 38.006 38.000 -0.257 0.000 1.082 248 I HN 0.230 nan 8.210 nan 0.000 0.420 249 N N -0.003 118.738 118.700 0.069 0.000 2.793 249 N HA 0.139 4.876 4.740 -0.004 0.000 0.251 249 N C -2.209 173.125 175.510 -0.292 0.000 1.308 249 N CA -1.392 51.617 53.050 -0.068 0.000 0.781 249 N CB 1.261 39.751 38.487 0.004 0.000 1.439 249 N HN -0.177 nan 8.380 nan 0.000 0.562 250 P HA -0.024 nan 4.420 nan 0.000 0.225 250 P C 0.273 177.328 177.300 -0.408 0.000 1.148 250 P CA 0.790 63.514 63.100 -0.626 0.000 0.779 250 P CB 0.579 31.801 31.700 -0.797 0.000 0.780 251 D N 0.167 120.337 120.400 -0.383 0.000 2.309 251 D HA -0.058 4.580 4.640 -0.004 0.000 0.212 251 D C 2.144 178.152 176.300 -0.487 0.000 0.968 251 D CA 1.133 54.927 54.000 -0.342 0.000 0.882 251 D CB -0.894 39.739 40.800 -0.280 0.000 0.918 251 D HN 0.238 nan 8.370 nan 0.000 0.503 252 G N -0.279 107.988 108.800 -0.887 0.000 2.744 252 G HA2 0.077 4.035 3.960 -0.004 0.000 0.211 252 G HA3 0.077 4.035 3.960 -0.004 0.000 0.211 252 G C 0.650 175.257 174.900 -0.487 0.000 1.143 252 G CA -0.006 44.351 45.100 -1.238 0.000 0.788 252 G HN 0.207 nan 8.290 nan 0.000 0.534 253 I N -0.163 120.254 120.570 -0.256 0.000 2.498 253 I HA 0.288 4.455 4.170 -0.004 0.000 0.290 253 I C -0.433 175.699 176.117 0.025 0.000 1.032 253 I CA -0.896 60.406 61.300 0.002 0.000 1.073 253 I CB 2.618 40.734 38.000 0.194 0.000 1.251 253 I HN -0.176 nan 8.210 nan 0.000 0.426 254 K N 5.230 125.651 120.400 0.034 0.000 2.227 254 K HA 0.503 4.821 4.320 -0.004 0.000 0.280 254 K C -0.357 176.280 176.600 0.061 0.000 1.041 254 K CA -0.257 56.052 56.287 0.036 0.000 0.905 254 K CB 0.991 33.505 32.500 0.025 0.000 1.068 254 K HN 0.735 nan 8.250 nan 0.000 0.470 255 T N 0.656 115.249 114.554 0.065 0.000 2.940 255 T HA 0.324 4.671 4.350 -0.004 0.000 0.288 255 T C -0.744 173.970 174.700 0.023 0.000 1.045 255 T CA -0.887 61.242 62.100 0.049 0.000 1.018 255 T CB 1.650 70.552 68.868 0.056 0.000 1.151 255 T HN 0.629 nan 8.240 nan 0.000 0.529 256 Q N 0.228 120.030 119.800 0.003 0.000 2.323 256 Q HA 0.299 4.636 4.340 -0.004 0.000 0.271 256 Q C -1.121 174.871 176.000 -0.013 0.000 1.048 256 Q CA -0.536 55.258 55.803 -0.016 0.000 0.792 256 Q CB 1.829 30.533 28.738 -0.056 0.000 1.280 256 Q HN 0.748 nan 8.270 nan 0.000 0.441 257 E N 3.902 124.102 120.200 -0.001 0.000 2.376 257 E HA 0.201 4.548 4.350 -0.004 0.000 0.266 257 E C -0.535 176.072 176.600 0.010 0.000 1.009 257 E CA 0.590 56.997 56.400 0.011 0.000 0.902 257 E CB 0.780 30.492 29.700 0.019 0.000 0.972 257 E HN 0.465 nan 8.360 nan 0.000 0.439 258 M N 2.128 121.743 119.600 0.024 0.000 2.575 258 M HA 0.217 4.694 4.480 -0.004 0.000 0.284 258 M C -1.156 175.198 176.300 0.090 0.000 1.253 258 M CA -1.104 54.220 55.300 0.039 0.000 0.861 258 M CB 1.820 34.415 32.600 -0.008 0.000 1.733 258 M HN 0.477 nan 8.290 nan 0.000 0.462 259 Y N 1.911 122.217 120.300 0.009 0.000 2.436 259 Y HA 0.520 5.066 4.550 -0.008 0.000 0.343 259 Y C -1.291 174.626 175.900 0.029 0.000 1.008 259 Y CA -0.344 57.771 58.100 0.024 0.000 1.241 259 Y CB 0.539 39.007 38.460 0.013 0.000 1.153 259 Y HN 0.373 nan 8.280 nan 0.000 0.521 260 V N 6.911 126.499 119.914 -0.544 0.000 2.513 260 V HA 0.388 4.505 4.120 -0.004 0.000 0.299 260 V C -0.587 175.124 176.094 -0.639 0.000 1.035 260 V CA -1.019 61.017 62.300 -0.440 0.000 0.889 260 V CB 1.690 33.438 31.823 -0.124 0.000 0.988 260 V HN 0.776 nan 8.190 nan 0.000 0.440 261 E N 2.753 122.651 120.200 -0.503 0.000 2.248 261 E HA 0.631 4.978 4.350 -0.004 0.000 0.267 261 E C -1.679 174.737 176.600 -0.307 0.000 0.877 261 E CA -0.603 55.591 56.400 -0.344 0.000 0.759 261 E CB 2.347 31.933 29.700 -0.190 0.000 1.182 261 E HN 0.454 nan 8.360 nan 0.000 0.418 262 V N 3.745 123.495 119.914 -0.273 0.000 2.432 262 V HA 0.120 4.237 4.120 -0.004 0.000 0.275 262 V C -0.157 175.865 176.094 -0.120 0.000 1.043 262 V CA -0.551 61.592 62.300 -0.262 0.000 0.925 262 V CB 1.331 32.994 31.823 -0.265 0.000 0.985 262 V HN 0.688 nan 8.190 nan 0.000 0.466 263 D N 3.842 124.189 120.400 -0.088 0.000 2.325 263 D HA 0.176 4.814 4.640 -0.004 0.000 0.251 263 D C 0.648 176.975 176.300 0.044 0.000 1.196 263 D CA -0.184 53.813 54.000 -0.004 0.000 0.866 263 D CB 1.803 42.613 40.800 0.018 0.000 1.101 263 D HN 0.411 nan 8.370 nan 0.000 0.476 264 V N 1.142 121.110 119.914 0.090 0.000 3.444 264 V HA 0.315 4.433 4.120 -0.004 0.000 0.308 264 V C 0.344 176.610 176.094 0.285 0.000 1.371 264 V CA -0.696 61.725 62.300 0.203 0.000 1.141 264 V CB -1.150 30.750 31.823 0.128 0.000 1.037 264 V HN 0.283 nan 8.190 nan 0.000 0.433 265 N N 3.010 121.826 118.700 0.194 0.000 2.468 265 N HA 0.226 4.964 4.740 -0.004 0.000 0.265 265 N C 0.524 176.065 175.510 0.051 0.000 1.199 265 N CA 0.512 53.621 53.050 0.098 0.000 0.928 265 N CB 0.653 39.183 38.487 0.071 0.000 1.059 265 N HN 0.687 nan 8.380 nan 0.000 0.467 266 S N 1.686 117.278 115.700 -0.180 0.000 2.558 266 S HA 0.492 4.959 4.470 -0.004 0.000 0.288 266 S C 0.879 175.423 174.600 -0.094 0.000 1.318 266 S CA -0.024 57.974 58.200 -0.336 0.000 1.056 266 S CB 0.769 63.789 63.200 -0.299 0.000 0.853 266 S HN 0.863 nan 8.310 nan 0.000 0.505 267 G N 2.216 110.998 108.800 -0.031 0.000 2.293 267 G HA2 0.113 4.070 3.960 -0.004 0.000 0.282 267 G HA3 0.113 4.070 3.960 -0.004 0.000 0.282 267 G C -2.572 172.391 174.900 0.106 0.000 1.299 267 G CA -0.303 44.820 45.100 0.037 0.000 1.018 267 G HN 0.585 nan 8.290 nan 0.000 0.478 268 P HA 0.200 nan 4.420 nan 0.000 0.237 268 P C 0.898 178.252 177.300 0.090 0.000 1.178 268 P CA 1.172 64.319 63.100 0.078 0.000 0.766 268 P CB 0.056 31.782 31.700 0.043 0.000 0.876 269 C N -2.019 117.352 119.300 0.119 0.000 3.115 269 C HA 0.260 4.717 4.460 -0.004 0.000 0.277 269 C C 0.511 175.615 174.990 0.190 0.000 1.460 269 C CA -0.770 58.314 59.018 0.110 0.000 1.789 269 C CB -2.007 25.773 27.740 0.065 0.000 2.674 269 C HN 0.146 nan 8.230 nan 0.000 0.582 270 Y N 1.864 122.236 120.300 0.119 0.000 2.721 270 Y HA 0.367 4.923 4.550 0.009 0.000 0.329 270 Y C 1.354 177.392 175.900 0.230 0.000 1.211 270 Y CA 1.659 59.849 58.100 0.151 0.000 1.512 270 Y CB 0.053 38.629 38.460 0.194 0.000 1.249 270 Y HN 0.584 nan 8.280 nan 0.000 0.549 271 G N 4.501 113.212 108.800 -0.148 0.000 2.148 271 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.254 271 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.254 271 G C 0.434 175.292 174.900 -0.070 0.000 0.981 271 G CA 0.199 45.199 45.100 -0.166 0.000 0.670 271 G HN 0.835 nan 8.290 nan 0.000 0.528 272 R N 1.160 121.635 120.500 -0.042 0.000 2.438 272 R HA 0.487 4.824 4.340 -0.004 0.000 0.287 272 R C 0.818 177.029 176.300 -0.147 0.000 1.077 272 R CA 0.469 56.527 56.100 -0.070 0.000 1.034 272 R CB 0.340 30.622 30.300 -0.031 0.000 0.993 272 R HN 0.296 nan 8.270 nan 0.000 0.459 273 T N 1.215 115.660 114.554 -0.183 0.000 2.727 273 T HA 0.277 4.625 4.350 -0.004 0.000 0.298 273 T C -0.018 174.582 174.700 -0.166 0.000 0.942 273 T CA -0.874 61.059 62.100 -0.278 0.000 0.997 273 T CB 1.032 69.703 68.868 -0.329 0.000 0.917 273 T HN 0.214 nan 8.240 nan 0.000 0.487 274 V N 3.982 123.796 119.914 -0.166 0.000 2.408 274 V HA 0.250 4.368 4.120 -0.004 0.000 0.267 274 V C 0.310 176.345 176.094 -0.098 0.000 1.047 274 V CA -0.784 61.462 62.300 -0.089 0.000 0.937 274 V CB 0.119 31.905 31.823 -0.061 0.000 0.999 274 V HN 1.074 nan 8.190 nan 0.000 0.472 275 C N 3.982 123.261 119.300 -0.035 0.000 2.301 275 C HA 0.325 4.782 4.460 -0.004 0.000 0.323 275 C C 0.503 175.484 174.990 -0.015 0.000 1.265 275 C CA -0.865 58.132 59.018 -0.035 0.000 1.503 275 C CB 0.753 28.502 27.740 0.015 0.000 2.195 275 C HN 0.847 nan 8.230 nan 0.000 0.477 276 D N 1.964 122.372 120.400 0.014 0.000 2.551 276 D HA 0.015 4.652 4.640 -0.004 0.000 0.223 276 D C 1.277 177.573 176.300 -0.005 0.000 1.144 276 D CA 0.277 54.304 54.000 0.045 0.000 1.025 276 D CB 0.180 41.067 40.800 0.144 0.000 1.085 276 D HN 0.750 nan 8.370 nan 0.000 0.506 277 E N 2.124 122.289 120.200 -0.058 0.000 2.150 277 E HA -0.130 4.218 4.350 -0.004 0.000 0.193 277 E C 1.210 177.767 176.600 -0.071 0.000 0.985 277 E CA 0.854 57.181 56.400 -0.122 0.000 0.814 277 E CB 0.192 29.777 29.700 -0.192 0.000 0.752 277 E HN 0.502 nan 8.360 nan 0.000 0.466 278 L N -0.619 120.583 121.223 -0.036 0.000 2.607 278 L HA 0.287 4.624 4.340 -0.004 0.000 0.228 278 L C 1.262 178.127 176.870 -0.009 0.000 1.123 278 L CA 0.256 55.083 54.840 -0.021 0.000 0.890 278 L CB 0.302 42.354 42.059 -0.013 0.000 1.103 278 L HN 0.375 nan 8.230 nan 0.000 0.468 279 G N 0.982 109.784 108.800 0.002 0.000 2.221 279 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.265 279 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.265 279 G C 0.863 175.766 174.900 0.005 0.000 1.041 279 G CA 0.508 45.615 45.100 0.011 0.000 0.807 279 G HN 0.298 nan 8.290 nan 0.000 0.502 280 V N -2.595 117.325 119.914 0.009 0.000 2.809 280 V HA 0.195 4.313 4.120 -0.004 0.000 0.256 280 V C 2.430 178.522 176.094 -0.004 0.000 1.080 280 V CA 1.914 64.216 62.300 0.003 0.000 1.102 280 V CB -0.366 31.461 31.823 0.007 0.000 0.705 280 V HN 0.418 nan 8.190 nan 0.000 0.475 281 L N 1.282 122.504 121.223 -0.002 0.000 2.418 281 L HA 0.381 4.718 4.340 -0.004 0.000 0.218 281 L C 2.017 178.843 176.870 -0.074 0.000 1.125 281 L CA 0.850 55.670 54.840 -0.032 0.000 0.835 281 L CB -0.805 41.237 42.059 -0.028 0.000 0.953 281 L HN 0.598 nan 8.230 nan 0.000 0.454 282 G N 0.956 109.720 108.800 -0.060 0.000 2.198 282 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.260 282 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.260 282 G C 0.157 174.991 174.900 -0.111 0.000 1.025 282 G CA 0.176 45.236 45.100 -0.067 0.000 0.769 282 G HN 0.359 nan 8.290 nan 0.000 0.507 283 K N 0.298 120.590 120.400 -0.180 0.000 2.123 283 K HA 0.490 4.808 4.320 -0.004 0.000 0.259 283 K C -2.298 174.218 176.600 -0.140 0.000 0.960 283 K CA -1.919 54.195 56.287 -0.287 0.000 0.872 283 K CB 1.319 33.351 32.500 -0.780 0.000 1.079 283 K HN -0.019 nan 8.250 nan 0.000 0.440 284 P HA -0.003 nan 4.420 nan 0.000 0.268 284 P C -0.928 176.437 177.300 0.108 0.000 1.204 284 P CA -0.142 62.965 63.100 0.012 0.000 0.768 284 P CB 0.579 32.286 31.700 0.012 0.000 0.842 285 A N 3.033 125.916 122.820 0.105 0.000 2.483 285 A HA 0.141 4.458 4.320 -0.004 0.000 0.238 285 A C 0.952 178.617 177.584 0.134 0.000 1.070 285 A CA 0.050 52.170 52.037 0.139 0.000 0.770 285 A CB -0.192 18.855 19.000 0.078 0.000 1.008 285 A HN 0.732 nan 8.150 nan 0.000 0.497 286 N N -0.769 118.012 118.700 0.134 0.000 2.143 286 N HA 0.158 4.895 4.740 -0.004 0.000 0.222 286 N C -0.523 175.010 175.510 0.037 0.000 1.264 286 N CA 0.256 53.360 53.050 0.090 0.000 0.897 286 N CB 0.712 39.270 38.487 0.119 0.000 1.092 286 N HN 0.343 nan 8.380 nan 0.000 0.516 287 T N 0.226 114.804 114.554 0.040 0.000 2.993 287 T HA 0.341 4.689 4.350 -0.004 0.000 0.312 287 T C -1.158 173.550 174.700 0.013 0.000 1.115 287 T CA -0.754 61.358 62.100 0.020 0.000 1.027 287 T CB 2.313 71.234 68.868 0.088 0.000 1.116 287 T HN -0.046 nan 8.240 nan 0.000 0.464 288 K N 2.184 122.575 120.400 -0.014 0.000 2.267 288 K HA 0.520 4.837 4.320 -0.004 0.000 0.282 288 K C -0.613 175.970 176.600 -0.028 0.000 1.078 288 K CA -0.554 55.724 56.287 -0.015 0.000 0.903 288 K CB 1.032 33.524 32.500 -0.014 0.000 1.111 288 K HN 0.269 nan 8.250 nan 0.000 0.475 289 V N 2.800 122.715 119.914 0.001 0.000 2.432 289 V HA 0.196 4.314 4.120 -0.004 0.000 0.275 289 V C 0.846 176.966 176.094 0.043 0.000 1.043 289 V CA -0.780 61.539 62.300 0.033 0.000 0.925 289 V CB 1.338 33.191 31.823 0.049 0.000 0.985 289 V HN 0.898 nan 8.190 nan 0.000 0.466 290 G N 4.320 113.147 108.800 0.045 0.000 2.365 290 G HA2 0.363 4.321 3.960 -0.004 0.000 0.249 290 G HA3 0.363 4.321 3.960 -0.004 0.000 0.249 290 G C 0.548 175.532 174.900 0.140 0.000 1.288 290 G CA -0.234 44.900 45.100 0.056 0.000 0.887 290 G HN 0.521 nan 8.290 nan 0.000 0.524 291 I N 0.927 121.569 120.570 0.119 0.000 3.345 291 I HA 0.159 4.326 4.170 -0.004 0.000 0.258 291 I C 1.446 177.631 176.117 0.113 0.000 1.134 291 I CA 1.049 62.445 61.300 0.161 0.000 1.457 291 I CB -0.548 37.512 38.000 0.101 0.000 1.425 291 I HN 0.565 nan 8.210 nan 0.000 0.461 292 T N -0.084 114.516 114.554 0.076 0.000 2.906 292 T HA 0.716 5.064 4.350 -0.004 0.000 0.295 292 T C -0.785 173.947 174.700 0.054 0.000 1.061 292 T CA -0.527 61.609 62.100 0.060 0.000 1.000 292 T CB 2.789 71.692 68.868 0.057 0.000 1.103 292 T HN 0.088 nan 8.240 nan 0.000 0.486 293 I N 1.411 122.012 120.570 0.052 0.000 2.509 293 I HA 0.436 4.603 4.170 -0.004 0.000 0.293 293 I C -0.996 175.199 176.117 0.130 0.000 1.020 293 I CA -0.763 60.587 61.300 0.084 0.000 1.088 293 I CB 1.752 39.761 38.000 0.014 0.000 1.267 293 I HN 0.772 nan 8.210 nan 0.000 0.430 294 D N 5.021 125.548 120.400 0.212 0.000 2.359 294 D HA 0.033 4.670 4.640 -0.004 0.000 0.250 294 D C 1.210 177.728 176.300 0.363 0.000 1.264 294 D CA 0.024 54.178 54.000 0.256 0.000 0.911 294 D CB 1.082 42.016 40.800 0.223 0.000 1.056 294 D HN 0.687 nan 8.370 nan 0.000 0.499 295 T N 0.398 115.098 114.554 0.244 0.000 2.995 295 T HA -0.128 4.219 4.350 -0.004 0.000 0.269 295 T C 1.154 176.038 174.700 0.307 0.000 1.091 295 T CA 0.596 62.834 62.100 0.230 0.000 1.128 295 T CB 0.130 69.155 68.868 0.261 0.000 0.891 295 T HN 0.228 nan 8.240 nan 0.000 0.492 296 D N 0.605 121.184 120.400 0.298 0.000 2.097 296 D HA -0.071 4.566 4.640 -0.004 0.000 0.197 296 D C 1.545 178.000 176.300 0.258 0.000 0.984 296 D CA 1.100 55.262 54.000 0.270 0.000 0.826 296 D CB -0.510 40.417 40.800 0.212 0.000 0.973 296 D HN 0.641 nan 8.370 nan 0.000 0.460 297 W N 1.437 122.805 121.300 0.114 0.000 2.333 297 W HA -0.255 4.402 4.660 -0.005 0.000 0.316 297 W C 2.132 178.698 176.519 0.079 0.000 1.215 297 W CA 1.143 58.540 57.345 0.086 0.000 1.278 297 W CB -0.899 28.605 29.460 0.074 0.000 1.154 297 W HN -0.079 nan 8.180 nan 0.000 0.486 298 F N -0.082 119.581 119.950 -0.478 0.000 2.069 298 F HA -0.162 4.363 4.527 -0.003 0.000 0.298 298 F C 1.841 177.240 175.800 -0.669 0.000 1.113 298 F CA 2.438 59.828 58.000 -1.017 0.000 1.214 298 F CB -1.164 37.398 39.000 -0.731 0.000 0.978 298 F HN -0.066 nan 8.300 nan 0.000 0.474 299 W N 0.201 121.324 121.300 -0.296 0.000 2.402 299 W HA 0.028 4.685 4.660 -0.004 0.000 0.286 299 W C 2.642 178.963 176.519 -0.332 0.000 1.221 299 W CA 0.771 57.919 57.345 -0.328 0.000 1.257 299 W CB -1.010 28.396 29.460 -0.090 0.000 1.120 299 W HN 0.139 nan 8.180 nan 0.000 0.551 300 G N 0.642 109.403 108.800 -0.065 0.000 2.440 300 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.218 300 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.218 300 G C 1.382 176.169 174.900 -0.188 0.000 1.154 300 G CA 1.127 46.175 45.100 -0.087 0.000 0.767 300 G HN 0.164 nan 8.290 nan 0.000 0.552 301 L N 0.868 121.849 121.223 -0.404 0.000 2.046 301 L HA 0.003 4.341 4.340 -0.004 0.000 0.208 301 L C 2.977 179.648 176.870 -0.332 0.000 1.077 301 L CA 1.343 55.941 54.840 -0.403 0.000 0.747 301 L CB -0.604 41.032 42.059 -0.705 0.000 0.896 301 L HN 0.097 nan 8.230 nan 0.000 0.432 302 V N -0.111 119.518 119.914 -0.475 0.000 2.287 302 V HA -0.334 3.783 4.120 -0.004 0.000 0.248 302 V C 2.593 178.594 176.094 -0.155 0.000 1.053 302 V CA 2.094 64.217 62.300 -0.296 0.000 1.027 302 V CB -0.771 30.907 31.823 -0.242 0.000 0.646 302 V HN 0.612 nan 8.190 nan 0.000 0.447 303 E N 0.081 120.195 120.200 -0.144 0.000 2.085 303 E HA -0.306 4.041 4.350 -0.004 0.000 0.194 303 E C 2.300 178.862 176.600 -0.063 0.000 0.994 303 E CA 1.702 58.033 56.400 -0.115 0.000 0.801 303 E CB -0.143 29.500 29.700 -0.096 0.000 0.743 303 E HN 0.738 nan 8.360 nan 0.000 0.453 304 E N -0.151 120.018 120.200 -0.051 0.000 2.085 304 E HA -0.209 4.138 4.350 -0.004 0.000 0.194 304 E C 2.109 178.716 176.600 0.012 0.000 0.994 304 E CA 1.563 57.954 56.400 -0.015 0.000 0.801 304 E CB -0.107 29.595 29.700 0.003 0.000 0.743 304 E HN 0.398 nan 8.360 nan 0.000 0.453 305 C N 0.126 119.448 119.300 0.037 0.000 2.446 305 C HA -0.068 4.389 4.460 -0.004 0.000 0.277 305 C C 2.717 177.817 174.990 0.182 0.000 1.275 305 C CA 0.410 59.492 59.018 0.106 0.000 1.727 305 C CB -0.800 27.022 27.740 0.136 0.000 2.010 305 C HN 0.341 nan 8.230 nan 0.000 0.486 306 V N 0.953 120.939 119.914 0.119 0.000 2.332 306 V HA -0.252 3.865 4.120 -0.004 0.000 0.248 306 V C 2.602 178.790 176.094 0.157 0.000 1.055 306 V CA 1.938 64.321 62.300 0.138 0.000 1.038 306 V CB -0.632 31.179 31.823 -0.019 0.000 0.651 306 V HN 0.516 nan 8.190 nan 0.000 0.450 307 R N -0.063 120.477 120.500 0.066 0.000 2.148 307 R HA -0.067 4.271 4.340 -0.004 0.000 0.227 307 R C 2.379 178.697 176.300 0.030 0.000 1.103 307 R CA 1.071 57.194 56.100 0.038 0.000 0.983 307 R CB -0.690 29.610 30.300 0.000 0.000 0.874 307 R HN 0.601 nan 8.270 nan 0.000 0.451 308 G N -0.346 108.457 108.800 0.005 0.000 2.501 308 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.220 308 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.220 308 G C 0.757 175.543 174.900 -0.190 0.000 1.114 308 G CA 0.635 45.664 45.100 -0.118 0.000 0.757 308 G HN 0.358 nan 8.290 nan 0.000 0.559 309 Y N 0.002 120.305 120.300 0.003 0.000 2.457 309 Y HA 0.391 4.939 4.550 -0.005 0.000 0.263 309 Y C 1.643 177.548 175.900 0.008 0.000 1.164 309 Y CA -0.901 57.206 58.100 0.012 0.000 1.274 309 Y CB 0.164 38.639 38.460 0.026 0.000 1.097 309 Y HN 0.049 nan 8.280 nan 0.000 0.523 310 I N 0.000 120.639 120.570 0.116 0.000 2.984 310 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 310 I CA 0.000 61.341 61.300 0.069 0.000 1.566 310 I CB 0.000 38.024 38.000 0.040 0.000 1.214 310 I HN 0.000 nan 8.210 nan 0.000 0.494