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 2j0r_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSIYEQYLQA KADNPGKYAR DLATLMGISE AELTHSRVSH DAKRLKGDAR DATA SEQUENCE ALLAALEAVG EVKAITRNTY AVHEQMGRYE NQHLNGHAGL ILNPRNLDLR DATA SEQUENCE LFLNQWASAF TLTEETRHGV RHSIQFFDHQ GDALHKVYVT EQTDMPAWEA DATA SEQUENCE LLAQFITTEN PELQLEPLSX XXXXXXXATD EAVDAEWRAM TDVHQFFQLL DATA SEQUENCE KRNNLTRQQA FRAVGNDLAY QVDNSSLTQL LNIAQQEQNE IMIFVGNRGC DATA SEQUENCE VQIFTGMIEK VTPHQDWINV FNQRFTLHLI ETTIAESWIT RKPTKDGFVT DATA SEQUENCE SLELFAADGT QIAQLYGQRT EGQPEQTQWR DQIARLNNK 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 0.000 176.621 176.600 0.035 0.000 0.988 3 K CA 0.000 56.299 56.287 0.020 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 S N 1.412 117.147 115.700 0.057 0.000 2.596 4 S HA 0.243 4.686 4.470 -0.044 0.000 0.260 4 S C 1.471 176.122 174.600 0.085 0.000 1.336 4 S CA -0.435 57.814 58.200 0.082 0.000 0.993 4 S CB 0.398 63.671 63.200 0.121 0.000 0.923 4 S HN 0.548 nan 8.310 nan 0.000 0.567 5 I N 0.201 120.829 120.570 0.098 0.000 2.208 5 I HA -0.150 3.994 4.170 -0.044 0.000 0.245 5 I C 2.305 178.499 176.117 0.128 0.000 1.097 5 I CA 1.749 63.103 61.300 0.091 0.000 1.363 5 I CB -0.559 37.487 38.000 0.077 0.000 1.051 5 I HN 0.801 nan 8.210 nan 0.000 0.413 6 Y N 1.795 122.118 120.300 0.038 0.000 2.181 6 Y HA -0.266 4.259 4.550 -0.042 0.000 0.288 6 Y C 2.406 178.336 175.900 0.050 0.000 1.146 6 Y CA 1.749 59.869 58.100 0.033 0.000 1.164 6 Y CB -0.255 38.154 38.460 -0.086 0.000 0.982 6 Y HN 0.202 nan 8.280 nan 0.000 0.515 7 E N -0.405 119.774 120.200 -0.035 0.000 2.106 7 E HA -0.246 4.078 4.350 -0.044 0.000 0.192 7 E C 2.130 178.657 176.600 -0.121 0.000 0.984 7 E CA 1.289 57.615 56.400 -0.122 0.000 0.806 7 E CB -0.156 29.535 29.700 -0.015 0.000 0.750 7 E HN 0.654 nan 8.360 nan 0.000 0.458 8 Q N -0.120 119.654 119.800 -0.043 0.000 2.084 8 Q HA -0.220 4.094 4.340 -0.044 0.000 0.202 8 Q C 2.026 178.004 176.000 -0.038 0.000 0.978 8 Q CA 1.606 57.392 55.803 -0.029 0.000 0.844 8 Q CB -0.315 28.429 28.738 0.010 0.000 0.898 8 Q HN 0.356 nan 8.270 nan 0.000 0.426 9 Y N 1.185 121.389 120.300 -0.160 0.000 2.097 9 Y HA -0.275 4.250 4.550 -0.043 0.000 0.282 9 Y C 1.785 177.550 175.900 -0.224 0.000 1.152 9 Y CA 1.251 59.242 58.100 -0.180 0.000 1.136 9 Y CB -0.427 37.911 38.460 -0.203 0.000 0.975 9 Y HN 0.032 nan 8.280 nan 0.000 0.498 10 L N 0.681 121.519 121.223 -0.641 0.000 2.079 10 L HA -0.219 4.094 4.340 -0.044 0.000 0.210 10 L C 2.599 179.229 176.870 -0.399 0.000 1.081 10 L CA 2.180 56.623 54.840 -0.663 0.000 0.752 10 L CB -1.475 40.261 42.059 -0.538 0.000 0.896 10 L HN 0.412 nan 8.230 nan 0.000 0.433 11 Q N -0.568 119.074 119.800 -0.263 0.000 2.079 11 Q HA -0.089 4.225 4.340 -0.044 0.000 0.200 11 Q C 2.217 178.125 176.000 -0.153 0.000 0.974 11 Q CA 1.897 57.599 55.803 -0.168 0.000 0.840 11 Q CB -0.324 28.349 28.738 -0.108 0.000 0.898 11 Q HN 0.411 nan 8.270 nan 0.000 0.430 12 A N 0.627 123.359 122.820 -0.147 0.000 1.940 12 A HA -0.219 4.075 4.320 -0.044 0.000 0.219 12 A C 2.103 179.607 177.584 -0.133 0.000 1.176 12 A CA 1.827 53.806 52.037 -0.098 0.000 0.631 12 A CB -0.617 18.364 19.000 -0.030 0.000 0.814 12 A HN 0.424 nan 8.150 nan 0.000 0.446 13 K N -0.507 119.736 120.400 -0.262 0.000 2.057 13 K HA -0.015 4.279 4.320 -0.044 0.000 0.206 13 K C 2.142 178.634 176.600 -0.180 0.000 1.050 13 K CA 1.061 57.191 56.287 -0.261 0.000 0.935 13 K CB -0.294 31.906 32.500 -0.500 0.000 0.715 13 K HN 0.372 nan 8.250 nan 0.000 0.439 14 A N 1.272 123.980 122.820 -0.188 0.000 1.972 14 A HA -0.154 4.139 4.320 -0.044 0.000 0.219 14 A C 1.336 178.866 177.584 -0.090 0.000 1.169 14 A CA 1.905 53.864 52.037 -0.130 0.000 0.635 14 A CB -0.304 18.620 19.000 -0.127 0.000 0.810 14 A HN 0.354 nan 8.150 nan 0.000 0.446 15 D N -0.045 120.305 120.400 -0.084 0.000 2.333 15 D HA 0.020 4.633 4.640 -0.044 0.000 0.208 15 D C -0.136 176.138 176.300 -0.043 0.000 0.984 15 D CA 0.484 54.450 54.000 -0.056 0.000 0.873 15 D CB -0.058 40.713 40.800 -0.048 0.000 0.935 15 D HN 0.469 nan 8.370 nan 0.000 0.521 16 N N 1.070 119.741 118.700 -0.049 0.000 2.725 16 N HA 0.117 4.830 4.740 -0.044 0.000 0.248 16 N C -2.318 173.168 175.510 -0.040 0.000 1.402 16 N CA -0.807 52.224 53.050 -0.032 0.000 0.766 16 N CB 2.342 40.822 38.487 -0.012 0.000 1.223 16 N HN -0.021 nan 8.380 nan 0.000 0.515 17 P HA 0.045 nan 4.420 nan 0.000 0.241 17 P C 1.293 178.562 177.300 -0.050 0.000 1.191 17 P CA 0.603 63.672 63.100 -0.053 0.000 0.771 17 P CB 0.241 31.908 31.700 -0.056 0.000 0.929 18 G N -0.170 108.603 108.800 -0.045 0.000 2.985 18 G HA2 -0.023 3.911 3.960 -0.044 0.000 0.209 18 G HA3 -0.023 3.911 3.960 -0.044 0.000 0.209 18 G C 0.573 175.421 174.900 -0.086 0.000 1.165 18 G CA -0.056 45.006 45.100 -0.063 0.000 0.776 18 G HN 0.234 nan 8.290 nan 0.000 0.541 19 K N 0.446 120.821 120.400 -0.042 0.000 2.172 19 K HA 0.325 4.618 4.320 -0.044 0.000 0.276 19 K C -0.811 175.806 176.600 0.029 0.000 1.013 19 K CA -0.749 55.535 56.287 -0.006 0.000 0.913 19 K CB 1.126 33.656 32.500 0.049 0.000 1.055 19 K HN 0.085 nan 8.250 nan 0.000 0.461 20 Y N 1.015 121.343 120.300 0.048 0.000 2.683 20 Y HA -0.132 4.392 4.550 -0.044 0.000 0.340 20 Y C 1.612 177.561 175.900 0.082 0.000 1.245 20 Y CA 0.534 58.667 58.100 0.055 0.000 1.485 20 Y CB 0.433 38.926 38.460 0.056 0.000 1.328 20 Y HN 0.825 nan 8.280 nan 0.000 0.603 21 A N 3.865 126.849 122.820 0.273 0.000 1.940 21 A HA -0.297 3.997 4.320 -0.044 0.000 0.221 21 A C 2.394 180.068 177.584 0.149 0.000 1.190 21 A CA 2.224 54.377 52.037 0.194 0.000 0.647 21 A CB -0.694 18.396 19.000 0.149 0.000 0.821 21 A HN 0.908 nan 8.150 nan 0.000 0.457 22 R N -0.466 120.126 120.500 0.152 0.000 2.096 22 R HA -0.200 4.114 4.340 -0.044 0.000 0.240 22 R C 1.326 177.688 176.300 0.103 0.000 1.139 22 R CA 2.111 58.272 56.100 0.101 0.000 0.952 22 R CB -0.404 29.926 30.300 0.050 0.000 0.854 22 R HN 0.579 nan 8.270 nan 0.000 0.436 23 D N 0.276 120.766 120.400 0.150 0.000 2.194 23 D HA -0.086 4.528 4.640 -0.044 0.000 0.204 23 D C 2.081 178.442 176.300 0.101 0.000 0.964 23 D CA 0.679 54.756 54.000 0.127 0.000 0.846 23 D CB -0.041 40.857 40.800 0.164 0.000 0.962 23 D HN 0.292 nan 8.370 nan 0.000 0.490 24 L N 1.197 122.491 121.223 0.119 0.000 2.042 24 L HA -0.187 4.127 4.340 -0.044 0.000 0.210 24 L C 2.685 179.608 176.870 0.088 0.000 1.076 24 L CA 1.211 56.119 54.840 0.113 0.000 0.749 24 L CB -0.526 41.641 42.059 0.181 0.000 0.893 24 L HN -0.024 nan 8.230 nan 0.000 0.432 25 A N -0.177 122.684 122.820 0.069 0.000 1.892 25 A HA -0.251 4.043 4.320 -0.044 0.000 0.218 25 A C 2.371 179.971 177.584 0.027 0.000 1.188 25 A CA 2.583 54.637 52.037 0.029 0.000 0.631 25 A CB -1.083 17.917 19.000 0.000 0.000 0.822 25 A HN 0.425 nan 8.150 nan 0.000 0.447 26 T N 0.685 115.260 114.554 0.036 0.000 2.635 26 T HA -0.172 4.151 4.350 -0.044 0.000 0.267 26 T C 1.822 176.539 174.700 0.028 0.000 1.040 26 T CA 1.651 63.769 62.100 0.030 0.000 1.156 26 T CB -0.531 68.358 68.868 0.035 0.000 0.863 26 T HN 0.384 nan 8.240 nan 0.000 0.430 27 L N 0.224 121.469 121.223 0.035 0.000 2.043 27 L HA -0.122 4.192 4.340 -0.044 0.000 0.212 27 L C 2.606 179.490 176.870 0.023 0.000 1.075 27 L CA 1.456 56.313 54.840 0.029 0.000 0.752 27 L CB -0.598 41.479 42.059 0.030 0.000 0.891 27 L HN 0.335 nan 8.230 nan 0.000 0.432 28 M N -0.806 118.811 119.600 0.028 0.000 2.557 28 M HA 0.074 4.528 4.480 -0.044 0.000 0.259 28 M C 1.311 177.618 176.300 0.013 0.000 1.086 28 M CA 0.954 56.267 55.300 0.022 0.000 1.096 28 M CB -0.172 32.447 32.600 0.032 0.000 1.424 28 M HN 0.407 nan 8.290 nan 0.000 0.488 29 G N 2.678 111.485 108.800 0.012 0.000 2.198 29 G HA2 -0.231 3.703 3.960 -0.044 0.000 0.257 29 G HA3 -0.231 3.703 3.960 -0.044 0.000 0.257 29 G C 0.009 174.908 174.900 -0.001 0.000 1.042 29 G CA 0.528 45.632 45.100 0.007 0.000 0.791 29 G HN 0.643 nan 8.290 nan 0.000 0.502 30 I N -3.052 117.513 120.570 -0.007 0.000 3.145 30 I HA 0.882 5.025 4.170 -0.044 0.000 0.313 30 I C 0.462 176.559 176.117 -0.033 0.000 1.122 30 I CA -0.797 60.488 61.300 -0.025 0.000 0.987 30 I CB 1.910 39.886 38.000 -0.039 0.000 1.236 30 I HN 0.326 nan 8.210 nan 0.000 0.453 31 S N 0.416 116.084 115.700 -0.054 0.000 2.603 31 S HA 0.179 4.623 4.470 -0.044 0.000 0.268 31 S C 0.782 175.312 174.600 -0.117 0.000 1.317 31 S CA -0.076 58.088 58.200 -0.060 0.000 1.012 31 S CB 1.519 64.684 63.200 -0.059 0.000 0.926 31 S HN 0.904 nan 8.310 nan 0.000 0.539 32 E N 1.330 121.477 120.200 -0.087 0.000 2.118 32 E HA -0.173 4.151 4.350 -0.044 0.000 0.195 32 E C 2.105 178.378 176.600 -0.546 0.000 0.992 32 E CA 1.190 57.507 56.400 -0.138 0.000 0.804 32 E CB -0.530 29.238 29.700 0.115 0.000 0.741 32 E HN 0.849 nan 8.360 nan 0.000 0.458 33 A N 1.089 123.439 122.820 -0.784 0.000 1.902 33 A HA -0.240 4.054 4.320 -0.044 0.000 0.217 33 A C 1.899 179.094 177.584 -0.647 0.000 1.181 33 A CA 1.736 53.049 52.037 -1.206 0.000 0.623 33 A CB -0.499 18.099 19.000 -0.670 0.000 0.818 33 A HN 0.321 nan 8.150 nan 0.000 0.443 34 E N -0.776 119.208 120.200 -0.360 0.000 2.110 34 E HA -0.168 4.156 4.350 -0.044 0.000 0.193 34 E C 1.914 178.387 176.600 -0.213 0.000 0.988 34 E CA 1.068 57.331 56.400 -0.229 0.000 0.804 34 E CB -0.245 29.360 29.700 -0.158 0.000 0.745 34 E HN 0.507 nan 8.360 nan 0.000 0.458 35 L N 1.012 122.077 121.223 -0.263 0.000 2.017 35 L HA -0.165 4.149 4.340 -0.044 0.000 0.208 35 L C 2.151 178.804 176.870 -0.362 0.000 1.073 35 L CA 2.001 56.681 54.840 -0.266 0.000 0.745 35 L CB -0.808 41.099 42.059 -0.254 0.000 0.894 35 L HN 0.024 nan 8.230 nan 0.000 0.432 36 T N -1.223 113.015 114.554 -0.527 0.000 2.788 36 T HA -0.236 4.088 4.350 -0.044 0.000 0.268 36 T C 1.863 176.157 174.700 -0.677 0.000 1.044 36 T CA 1.481 63.177 62.100 -0.673 0.000 1.139 36 T CB -0.578 67.687 68.868 -1.005 0.000 0.867 36 T HN 0.515 nan 8.240 nan 0.000 0.454 37 H N 1.617 120.261 119.070 -0.709 0.000 2.352 37 H HA -0.102 4.427 4.556 -0.044 0.000 0.299 37 H C 2.492 177.749 175.328 -0.119 0.000 1.097 37 H CA 1.984 57.858 56.048 -0.290 0.000 1.311 37 H CB -0.248 29.444 29.762 -0.117 0.000 1.377 37 H HN 0.473 nan 8.280 nan 0.000 0.504 38 S N 0.302 116.019 115.700 0.028 0.000 2.447 38 S HA -0.057 4.386 4.470 -0.044 0.000 0.233 38 S C 2.030 176.684 174.600 0.089 0.000 1.006 38 S CA 0.542 58.797 58.200 0.092 0.000 0.957 38 S CB -0.204 63.068 63.200 0.119 0.000 0.773 38 S HN 0.416 nan 8.310 nan 0.000 0.507 39 R N 0.637 121.135 120.500 -0.003 0.000 2.299 39 R HA 0.250 4.563 4.340 -0.044 0.000 0.197 39 R C -0.084 176.210 176.300 -0.010 0.000 0.971 39 R CA 0.033 56.153 56.100 0.034 0.000 1.030 39 R CB -0.170 30.109 30.300 -0.035 0.000 0.932 39 R HN 0.280 nan 8.270 nan 0.000 0.477 40 V N 2.040 121.907 119.914 -0.078 0.000 2.655 40 V HA -0.106 3.987 4.120 -0.044 0.000 0.300 40 V C 1.119 177.084 176.094 -0.215 0.000 1.044 40 V CA 1.183 63.420 62.300 -0.105 0.000 1.095 40 V CB 1.257 33.006 31.823 -0.124 0.000 0.952 40 V HN 0.686 nan 8.190 nan 0.000 0.485 41 S N 1.833 117.393 115.700 -0.234 0.000 3.018 41 S HA -0.236 4.208 4.470 -0.044 0.000 0.274 41 S C 0.672 174.939 174.600 -0.554 0.000 1.300 41 S CA 1.369 59.364 58.200 -0.341 0.000 1.179 41 S CB -1.931 61.033 63.200 -0.394 0.000 1.427 41 S HN 0.922 nan 8.310 nan 0.000 0.668 42 H N 1.891 120.841 119.070 -0.200 0.000 2.429 42 H HA 0.277 4.807 4.556 -0.043 0.000 0.303 42 H C 1.430 176.729 175.328 -0.048 0.000 1.201 42 H CA 0.909 56.840 56.048 -0.196 0.000 1.776 42 H CB -0.599 28.873 29.762 -0.483 0.000 1.505 42 H HN 0.689 nan 8.280 nan 0.000 0.631 43 D N 0.281 120.763 120.400 0.137 0.000 2.469 43 D HA 0.372 4.986 4.640 -0.044 0.000 0.215 43 D C 0.268 176.614 176.300 0.077 0.000 1.154 43 D CA -0.116 53.949 54.000 0.109 0.000 0.832 43 D CB 0.515 41.401 40.800 0.144 0.000 1.008 43 D HN 0.294 nan 8.370 nan 0.000 0.506 44 A N -0.016 122.832 122.820 0.047 0.000 2.435 44 A HA 0.802 5.096 4.320 -0.044 0.000 0.296 44 A C -0.690 176.921 177.584 0.045 0.000 1.147 44 A CA -0.734 51.333 52.037 0.050 0.000 0.775 44 A CB 1.889 20.905 19.000 0.026 0.000 1.340 44 A HN -0.039 nan 8.150 nan 0.000 0.427 45 K N 0.223 120.677 120.400 0.089 0.000 2.527 45 K HA 0.422 4.716 4.320 -0.044 0.000 0.260 45 K C -1.164 175.496 176.600 0.100 0.000 0.937 45 K CA -0.916 55.407 56.287 0.060 0.000 0.826 45 K CB 2.311 34.818 32.500 0.010 0.000 1.359 45 K HN 0.703 nan 8.250 nan 0.000 0.434 46 R N 1.532 122.035 120.500 0.006 0.000 2.490 46 R HA 0.343 4.657 4.340 -0.044 0.000 0.280 46 R C -0.574 175.617 176.300 -0.181 0.000 1.077 46 R CA 0.011 55.998 56.100 -0.188 0.000 1.065 46 R CB 0.200 30.382 30.300 -0.196 0.000 1.003 46 R HN 0.550 nan 8.270 nan 0.000 0.470 47 L N 4.494 125.555 121.223 -0.270 0.000 2.325 47 L HA 0.399 4.713 4.340 -0.044 0.000 0.278 47 L C 0.925 177.733 176.870 -0.104 0.000 1.023 47 L CA -0.785 53.964 54.840 -0.151 0.000 0.811 47 L CB 1.760 43.711 42.059 -0.181 0.000 1.249 47 L HN 0.658 nan 8.230 nan 0.000 0.431 48 K N 1.820 122.230 120.400 0.018 0.000 2.678 48 K HA -0.117 4.177 4.320 -0.044 0.000 0.194 48 K C 1.502 178.143 176.600 0.068 0.000 1.031 48 K CA 0.740 57.054 56.287 0.046 0.000 0.961 48 K CB -0.468 32.075 32.500 0.072 0.000 0.793 48 K HN 1.023 nan 8.250 nan 0.000 0.492 49 G N 2.074 110.885 108.800 0.019 0.000 2.719 49 G HA2 -0.427 3.507 3.960 -0.044 0.000 0.243 49 G HA3 -0.427 3.507 3.960 -0.044 0.000 0.243 49 G C 0.184 175.136 174.900 0.088 0.000 1.031 49 G CA 1.018 46.128 45.100 0.017 0.000 0.685 49 G HN 0.602 nan 8.290 nan 0.000 0.561 50 D N 1.032 121.491 120.400 0.098 0.000 2.426 50 D HA 0.533 5.147 4.640 -0.044 0.000 0.261 50 D C 1.603 177.958 176.300 0.092 0.000 1.245 50 D CA 1.056 55.107 54.000 0.086 0.000 0.917 50 D CB 0.526 41.369 40.800 0.071 0.000 1.123 50 D HN 0.527 nan 8.370 nan 0.000 0.508 51 A N 5.181 128.064 122.820 0.105 0.000 1.892 51 A HA -0.253 4.040 4.320 -0.044 0.000 0.218 51 A C 2.183 179.704 177.584 -0.106 0.000 1.188 51 A CA 1.397 53.487 52.037 0.088 0.000 0.631 51 A CB -0.341 18.692 19.000 0.054 0.000 0.822 51 A HN 0.744 nan 8.150 nan 0.000 0.447 52 R N -0.795 119.619 120.500 -0.143 0.000 2.096 52 R HA -0.181 4.132 4.340 -0.044 0.000 0.240 52 R C 2.503 178.751 176.300 -0.088 0.000 1.139 52 R CA 1.456 57.462 56.100 -0.156 0.000 0.952 52 R CB -0.506 29.719 30.300 -0.124 0.000 0.854 52 R HN 0.550 nan 8.270 nan 0.000 0.436 53 A N 0.872 123.683 122.820 -0.015 0.000 1.902 53 A HA -0.129 4.165 4.320 -0.044 0.000 0.217 53 A C 2.177 179.739 177.584 -0.037 0.000 1.181 53 A CA 1.082 53.157 52.037 0.064 0.000 0.623 53 A CB -0.484 18.641 19.000 0.209 0.000 0.818 53 A HN 0.209 nan 8.150 nan 0.000 0.443 54 L N -0.790 120.326 121.223 -0.178 0.000 2.017 54 L HA -0.171 4.143 4.340 -0.044 0.000 0.208 54 L C 2.611 179.339 176.870 -0.236 0.000 1.073 54 L CA 1.130 55.716 54.840 -0.423 0.000 0.745 54 L CB -0.420 41.520 42.059 -0.199 0.000 0.894 54 L HN 0.393 nan 8.230 nan 0.000 0.432 55 L N -0.737 120.391 121.223 -0.158 0.000 2.017 55 L HA -0.212 4.101 4.340 -0.044 0.000 0.208 55 L C 2.854 179.651 176.870 -0.122 0.000 1.073 55 L CA 1.249 55.971 54.840 -0.196 0.000 0.745 55 L CB -0.748 41.152 42.059 -0.266 0.000 0.894 55 L HN 0.241 nan 8.230 nan 0.000 0.432 56 A N 0.074 122.840 122.820 -0.089 0.000 1.917 56 A HA -0.258 4.036 4.320 -0.044 0.000 0.219 56 A C 2.495 180.070 177.584 -0.015 0.000 1.182 56 A CA 2.035 54.051 52.037 -0.034 0.000 0.633 56 A CB -0.855 18.133 19.000 -0.021 0.000 0.819 56 A HN 0.430 nan 8.150 nan 0.000 0.448 57 A N -0.655 122.140 122.820 -0.041 0.000 2.019 57 A HA 0.029 4.323 4.320 -0.044 0.000 0.219 57 A C 2.065 179.622 177.584 -0.046 0.000 1.164 57 A CA 1.334 53.362 52.037 -0.015 0.000 0.644 57 A CB -0.544 18.452 19.000 -0.006 0.000 0.805 57 A HN 0.482 nan 8.150 nan 0.000 0.449 58 L N -0.735 120.422 121.223 -0.109 0.000 2.275 58 L HA -0.171 4.143 4.340 -0.044 0.000 0.215 58 L C 2.389 179.309 176.870 0.083 0.000 1.119 58 L CA 1.355 56.143 54.840 -0.088 0.000 0.790 58 L CB -0.355 41.485 42.059 -0.365 0.000 0.919 58 L HN 0.573 nan 8.230 nan 0.000 0.443 59 E N 0.545 120.807 120.200 0.103 0.000 2.219 59 E HA -0.266 4.057 4.350 -0.044 0.000 0.198 59 E C 2.126 178.796 176.600 0.117 0.000 0.998 59 E CA 1.158 57.641 56.400 0.139 0.000 0.818 59 E CB 0.048 29.806 29.700 0.097 0.000 0.741 59 E HN 0.508 nan 8.360 nan 0.000 0.477 60 A N 0.317 123.193 122.820 0.092 0.000 2.119 60 A HA -0.060 4.233 4.320 -0.044 0.000 0.217 60 A C 2.177 179.830 177.584 0.114 0.000 1.153 60 A CA 1.103 53.193 52.037 0.088 0.000 0.692 60 A CB -0.295 18.747 19.000 0.070 0.000 0.799 60 A HN 0.318 nan 8.150 nan 0.000 0.458 61 V N -3.633 116.374 119.914 0.154 0.000 3.541 61 V HA 0.479 4.573 4.120 -0.044 0.000 0.267 61 V C 1.292 177.497 176.094 0.185 0.000 1.213 61 V CA 0.503 62.927 62.300 0.208 0.000 1.149 61 V CB -1.401 30.628 31.823 0.344 0.000 0.822 61 V HN 1.448 nan 8.190 nan 0.000 0.462 62 G N 1.149 110.046 108.800 0.162 0.000 2.552 62 G HA2 -0.360 3.574 3.960 -0.044 0.000 0.265 62 G HA3 -0.360 3.574 3.960 -0.044 0.000 0.265 62 G C -0.095 174.896 174.900 0.153 0.000 1.234 62 G CA 0.452 45.632 45.100 0.133 0.000 0.944 62 G HN 1.007 nan 8.290 nan 0.000 0.568 63 E N -0.114 120.152 120.200 0.110 0.000 2.344 63 E HA 0.449 4.772 4.350 -0.044 0.000 0.270 63 E C 0.611 177.281 176.600 0.117 0.000 1.021 63 E CA -0.069 56.394 56.400 0.104 0.000 0.887 63 E CB 0.575 30.317 29.700 0.069 0.000 0.997 63 E HN 1.382 nan 8.360 nan 0.000 0.429 64 V N 0.942 120.949 119.914 0.154 0.000 3.165 64 V HA 0.531 4.625 4.120 -0.044 0.000 0.309 64 V C -0.978 175.218 176.094 0.171 0.000 1.267 64 V CA -1.264 61.136 62.300 0.166 0.000 1.067 64 V CB 1.675 33.671 31.823 0.288 0.000 1.082 64 V HN 0.670 nan 8.190 nan 0.000 0.451 65 K N 0.963 121.473 120.400 0.184 0.000 2.265 65 K HA 0.811 5.104 4.320 -0.044 0.000 0.267 65 K C -0.464 176.282 176.600 0.244 0.000 0.994 65 K CA -0.236 56.160 56.287 0.182 0.000 0.860 65 K CB 1.502 34.079 32.500 0.129 0.000 1.099 65 K HN 1.256 nan 8.250 nan 0.000 0.448 66 A N 5.630 128.579 122.820 0.216 0.000 2.292 66 A HA 0.587 4.881 4.320 -0.044 0.000 0.319 66 A C -0.626 177.039 177.584 0.135 0.000 1.206 66 A CA -0.793 51.355 52.037 0.185 0.000 0.835 66 A CB 0.330 19.487 19.000 0.261 0.000 1.164 66 A HN 0.775 nan 8.150 nan 0.000 0.505 67 I N 2.083 122.659 120.570 0.010 0.000 2.447 67 I HA 0.370 4.514 4.170 -0.044 0.000 0.287 67 I C -0.446 175.696 176.117 0.042 0.000 1.023 67 I CA -0.183 61.160 61.300 0.072 0.000 1.083 67 I CB 2.433 40.492 38.000 0.098 0.000 1.245 67 I HN 0.546 nan 8.210 nan 0.000 0.434 68 T N 6.001 120.653 114.554 0.163 0.000 2.841 68 T HA 0.685 5.009 4.350 -0.044 0.000 0.283 68 T C -0.535 174.253 174.700 0.147 0.000 1.000 68 T CA -0.798 61.410 62.100 0.180 0.000 0.977 68 T CB 1.799 70.796 68.868 0.216 0.000 0.979 68 T HN 0.739 nan 8.240 nan 0.000 0.446 69 R N 1.275 121.833 120.500 0.096 0.000 2.799 69 R HA 0.740 5.054 4.340 -0.044 0.000 0.270 69 R C -1.046 175.300 176.300 0.078 0.000 1.010 69 R CA -0.996 55.161 56.100 0.094 0.000 0.916 69 R CB 1.131 31.453 30.300 0.036 0.000 1.228 69 R HN 0.625 nan 8.270 nan 0.000 0.469 70 N N -1.317 117.441 118.700 0.098 0.000 2.906 70 N HA 0.161 4.875 4.740 -0.044 0.000 0.327 70 N C 0.492 175.996 175.510 -0.010 0.000 1.344 70 N CA -0.388 52.707 53.050 0.075 0.000 0.823 70 N CB 0.928 39.503 38.487 0.148 0.000 1.351 70 N HN 0.694 nan 8.380 nan 0.000 0.604 71 T N -2.545 111.919 114.554 -0.150 0.000 2.977 71 T HA -0.092 4.232 4.350 -0.044 0.000 0.271 71 T C 0.285 174.698 174.700 -0.479 0.000 1.105 71 T CA 1.235 63.093 62.100 -0.403 0.000 1.116 71 T CB -0.526 68.022 68.868 -0.533 0.000 0.878 71 T HN 0.503 nan 8.240 nan 0.000 0.509 72 Y N 0.914 121.255 120.300 0.068 0.000 2.462 72 Y HA 0.701 5.225 4.550 -0.044 0.000 0.253 72 Y C 1.094 177.048 175.900 0.091 0.000 1.095 72 Y CA -0.429 57.692 58.100 0.035 0.000 1.283 72 Y CB 0.415 38.893 38.460 0.029 0.000 1.138 72 Y HN 0.388 nan 8.280 nan 0.000 0.522 73 A N -0.032 122.948 122.820 0.265 0.000 2.520 73 A HA 0.737 5.031 4.320 -0.044 0.000 0.298 73 A C -1.754 175.983 177.584 0.254 0.000 1.051 73 A CA -0.584 51.622 52.037 0.283 0.000 0.690 73 A CB 1.114 20.264 19.000 0.249 0.000 1.281 73 A HN -0.138 nan 8.150 nan 0.000 0.402 74 V N 3.200 123.274 119.914 0.267 0.000 2.487 74 V HA 0.469 4.562 4.120 -0.044 0.000 0.298 74 V C -0.679 175.506 176.094 0.151 0.000 1.028 74 V CA -0.533 61.887 62.300 0.201 0.000 0.860 74 V CB 1.667 33.614 31.823 0.207 0.000 0.991 74 V HN 0.927 nan 8.190 nan 0.000 0.427 75 H N 4.325 123.444 119.070 0.081 0.000 2.638 75 H HA 0.512 5.042 4.556 -0.044 0.000 0.317 75 H C -0.875 174.505 175.328 0.086 0.000 1.006 75 H CA -0.429 55.683 56.048 0.108 0.000 1.222 75 H CB 1.383 31.273 29.762 0.213 0.000 1.419 75 H HN 0.759 nan 8.280 nan 0.000 0.489 76 E N 4.103 124.348 120.200 0.075 0.000 2.165 76 E HA 0.227 4.551 4.350 -0.044 0.000 0.266 76 E C -0.879 175.839 176.600 0.196 0.000 0.889 76 E CA -0.802 55.656 56.400 0.097 0.000 0.756 76 E CB 2.710 32.373 29.700 -0.061 0.000 1.131 76 E HN 0.458 nan 8.360 nan 0.000 0.411 77 Q N 3.300 123.269 119.800 0.282 0.000 2.305 77 Q HA 0.319 4.633 4.340 -0.044 0.000 0.271 77 Q C -1.262 174.857 176.000 0.198 0.000 1.046 77 Q CA -0.742 55.250 55.803 0.314 0.000 0.798 77 Q CB 1.373 30.364 28.738 0.421 0.000 1.286 77 Q HN 0.381 nan 8.270 nan 0.000 0.435 78 M N 2.256 121.957 119.600 0.168 0.000 2.217 78 M HA 0.690 5.143 4.480 -0.044 0.000 0.354 78 M C 0.491 176.844 176.300 0.089 0.000 1.225 78 M CA 0.412 55.782 55.300 0.118 0.000 1.137 78 M CB 0.336 32.997 32.600 0.101 0.000 1.576 78 M HN 0.879 nan 8.290 nan 0.000 0.461 79 G N 3.174 112.012 108.800 0.064 0.000 2.325 79 G HA2 0.501 4.434 3.960 -0.044 0.000 0.295 79 G HA3 0.501 4.434 3.960 -0.044 0.000 0.295 79 G C -1.573 173.331 174.900 0.007 0.000 1.274 79 G CA -1.015 44.092 45.100 0.012 0.000 0.857 79 G HN 0.574 nan 8.290 nan 0.000 0.499 80 R N -1.230 119.240 120.500 -0.050 0.000 2.744 80 R HA 0.428 4.742 4.340 -0.044 0.000 0.279 80 R C -1.337 174.906 176.300 -0.096 0.000 0.977 80 R CA -0.817 55.294 56.100 0.018 0.000 0.906 80 R CB 2.127 32.460 30.300 0.054 0.000 1.197 80 R HN 0.457 nan 8.270 nan 0.000 0.463 81 Y N 1.520 121.866 120.300 0.076 0.000 2.830 81 Y HA 0.134 4.659 4.550 -0.041 0.000 0.371 81 Y C 0.142 176.059 175.900 0.028 0.000 1.246 81 Y CA 0.009 58.141 58.100 0.054 0.000 1.890 81 Y CB -0.114 38.385 38.460 0.065 0.000 1.995 81 Y HN 0.330 nan 8.280 nan 0.000 0.430 82 E N 0.037 120.272 120.200 0.058 0.000 2.259 82 E HA 0.283 4.606 4.350 -0.044 0.000 0.257 82 E C -0.165 176.446 176.600 0.017 0.000 0.998 82 E CA -1.096 55.330 56.400 0.044 0.000 0.866 82 E CB 0.657 30.372 29.700 0.025 0.000 1.220 82 E HN 0.240 nan 8.360 nan 0.000 0.415 83 N N 1.772 120.482 118.700 0.017 0.000 2.714 83 N HA -0.182 4.531 4.740 -0.044 0.000 0.253 83 N C -1.067 174.453 175.510 0.017 0.000 1.024 83 N CA 0.866 53.921 53.050 0.009 0.000 0.726 83 N CB -0.930 37.552 38.487 -0.010 0.000 0.908 83 N HN 0.490 nan 8.380 nan 0.000 0.542 84 Q N 0.116 119.933 119.800 0.028 0.000 2.259 84 Q HA 0.304 4.618 4.340 -0.044 0.000 0.249 84 Q C -0.014 176.021 176.000 0.060 0.000 0.914 84 Q CA -0.130 55.688 55.803 0.025 0.000 0.904 84 Q CB 1.217 29.959 28.738 0.008 0.000 1.213 84 Q HN 0.376 nan 8.270 nan 0.000 0.428 85 H N 2.162 121.199 119.070 -0.055 0.000 2.761 85 H HA 0.344 4.875 4.556 -0.042 0.000 0.263 85 H C -1.577 173.706 175.328 -0.074 0.000 1.292 85 H CA -0.205 55.809 56.048 -0.056 0.000 1.540 85 H CB -0.026 29.706 29.762 -0.051 0.000 1.569 85 H HN 0.473 nan 8.280 nan 0.000 0.510 86 L N 3.723 124.767 121.223 -0.298 0.000 2.307 86 L HA 0.537 4.851 4.340 -0.044 0.000 0.282 86 L C -0.247 176.440 176.870 -0.305 0.000 1.051 86 L CA -0.699 53.982 54.840 -0.265 0.000 0.804 86 L CB 1.159 43.084 42.059 -0.223 0.000 1.197 86 L HN 0.632 nan 8.230 nan 0.000 0.431 87 N N 0.429 118.997 118.700 -0.218 0.000 3.046 87 N HA 0.191 4.904 4.740 -0.044 0.000 0.243 87 N C 0.481 175.910 175.510 -0.135 0.000 1.452 87 N CA -0.081 52.874 53.050 -0.158 0.000 0.882 87 N CB 1.447 39.866 38.487 -0.114 0.000 1.425 87 N HN 0.571 nan 8.380 nan 0.000 0.517 88 G N -0.463 108.240 108.800 -0.161 0.000 2.408 88 G HA2 -0.215 3.719 3.960 -0.044 0.000 0.217 88 G HA3 -0.215 3.719 3.960 -0.044 0.000 0.217 88 G C 0.677 175.485 174.900 -0.153 0.000 1.150 88 G CA 1.019 45.981 45.100 -0.230 0.000 0.776 88 G HN 0.592 nan 8.290 nan 0.000 0.542 89 H N 0.087 119.204 119.070 0.079 0.000 2.486 89 H HA 0.467 4.997 4.556 -0.043 0.000 0.287 89 H C 0.890 176.111 175.328 -0.177 0.000 1.010 89 H CA 0.946 56.972 56.048 -0.038 0.000 1.324 89 H CB 0.545 30.232 29.762 -0.125 0.000 1.446 89 H HN 0.384 nan 8.280 nan 0.000 0.537 90 A N 0.712 123.546 122.820 0.024 0.000 2.456 90 A HA 0.596 4.890 4.320 -0.044 0.000 0.288 90 A C -0.231 177.356 177.584 0.005 0.000 1.042 90 A CA 0.016 52.042 52.037 -0.018 0.000 0.738 90 A CB 1.620 20.592 19.000 -0.046 0.000 1.266 90 A HN 0.328 nan 8.150 nan 0.000 0.407 91 G N 0.473 109.263 108.800 -0.017 0.000 2.642 91 G HA2 0.708 4.642 3.960 -0.044 0.000 0.293 91 G HA3 0.708 4.642 3.960 -0.044 0.000 0.293 91 G C -1.346 173.542 174.900 -0.021 0.000 1.341 91 G CA -0.704 44.381 45.100 -0.025 0.000 0.916 91 G HN 0.822 nan 8.290 nan 0.000 0.474 92 L N 0.344 121.570 121.223 0.005 0.000 2.388 92 L HA 0.606 4.920 4.340 -0.044 0.000 0.264 92 L C -0.780 176.076 176.870 -0.025 0.000 0.998 92 L CA -1.010 53.825 54.840 -0.008 0.000 0.817 92 L CB 2.529 44.598 42.059 0.017 0.000 1.338 92 L HN 0.246 nan 8.230 nan 0.000 0.414 93 I N 3.864 124.404 120.570 -0.049 0.000 2.466 93 I HA 0.234 4.378 4.170 -0.044 0.000 0.279 93 I C -1.041 175.035 176.117 -0.069 0.000 1.033 93 I CA -0.345 60.924 61.300 -0.051 0.000 1.123 93 I CB 2.012 39.973 38.000 -0.065 0.000 1.237 93 I HN 0.347 nan 8.210 nan 0.000 0.460 94 L N 7.882 129.074 121.223 -0.053 0.000 2.321 94 L HA 0.455 4.769 4.340 -0.044 0.000 0.272 94 L C -0.438 176.393 176.870 -0.065 0.000 1.050 94 L CA 0.162 54.965 54.840 -0.061 0.000 0.893 94 L CB -0.251 41.778 42.059 -0.049 0.000 1.272 94 L HN 0.402 nan 8.230 nan 0.000 0.435 95 N N 5.351 124.001 118.700 -0.083 0.000 2.727 95 N HA 0.265 4.979 4.740 -0.044 0.000 0.252 95 N C -2.747 172.706 175.510 -0.096 0.000 1.283 95 N CA -1.171 51.831 53.050 -0.080 0.000 0.782 95 N CB 1.520 39.961 38.487 -0.076 0.000 1.199 95 N HN 0.248 nan 8.380 nan 0.000 0.520 96 P HA 0.017 nan 4.420 nan 0.000 0.261 96 P C 0.465 177.683 177.300 -0.136 0.000 1.173 96 P CA 0.434 63.458 63.100 -0.128 0.000 0.760 96 P CB 0.469 32.102 31.700 -0.112 0.000 0.783 97 R N -0.705 119.682 120.500 -0.188 0.000 3.603 97 R HA -0.165 4.149 4.340 -0.044 0.000 0.479 97 R C 0.704 176.930 176.300 -0.122 0.000 0.745 97 R CA 1.017 56.992 56.100 -0.209 0.000 1.476 97 R CB -1.356 28.843 30.300 -0.168 0.000 2.147 97 R HN 0.535 nan 8.270 nan 0.000 0.447 98 N N -0.052 118.596 118.700 -0.086 0.000 3.195 98 N HA 0.220 4.933 4.740 -0.044 0.000 0.306 98 N C -0.751 174.733 175.510 -0.044 0.000 1.454 98 N CA -0.626 52.401 53.050 -0.038 0.000 0.752 98 N CB -0.136 38.331 38.487 -0.035 0.000 1.997 98 N HN -0.096 nan 8.380 nan 0.000 0.478 99 L N 2.379 123.555 121.223 -0.078 0.000 2.385 99 L HA 0.252 4.566 4.340 -0.044 0.000 0.281 99 L C -0.781 176.008 176.870 -0.136 0.000 1.106 99 L CA 0.362 55.127 54.840 -0.126 0.000 0.856 99 L CB -0.883 41.011 42.059 -0.276 0.000 1.186 99 L HN 0.333 nan 8.230 nan 0.000 0.453 100 D N 5.359 125.684 120.400 -0.124 0.000 2.389 100 D HA 0.397 5.011 4.640 -0.044 0.000 0.256 100 D C -1.257 174.950 176.300 -0.154 0.000 1.239 100 D CA -0.151 53.764 54.000 -0.142 0.000 0.925 100 D CB 0.460 41.161 40.800 -0.166 0.000 1.145 100 D HN 0.429 nan 8.370 nan 0.000 0.542 101 L N 2.705 123.852 121.223 -0.127 0.000 2.342 101 L HA 0.662 4.975 4.340 -0.044 0.000 0.271 101 L C 0.165 176.988 176.870 -0.078 0.000 1.008 101 L CA -1.077 53.696 54.840 -0.111 0.000 0.818 101 L CB 2.011 43.998 42.059 -0.120 0.000 1.296 101 L HN 0.006 nan 8.230 nan 0.000 0.427 102 R N 3.439 123.913 120.500 -0.044 0.000 2.439 102 R HA 0.662 4.976 4.340 -0.044 0.000 0.310 102 R C -1.290 175.025 176.300 0.025 0.000 0.955 102 R CA -0.575 55.524 56.100 -0.002 0.000 0.853 102 R CB 1.731 32.057 30.300 0.042 0.000 1.171 102 R HN 0.529 nan 8.270 nan 0.000 0.449 103 L N 3.109 124.330 121.223 -0.004 0.000 2.346 103 L HA 0.513 4.827 4.340 -0.044 0.000 0.276 103 L C -0.382 176.542 176.870 0.091 0.000 1.006 103 L CA -0.882 53.959 54.840 0.001 0.000 0.817 103 L CB 1.521 43.424 42.059 -0.260 0.000 1.272 103 L HN 0.342 nan 8.230 nan 0.000 0.421 104 F N 4.151 124.119 119.950 0.030 0.000 2.334 104 F HA 0.404 4.905 4.527 -0.044 0.000 0.343 104 F C 0.610 176.428 175.800 0.029 0.000 1.136 104 F CA -1.222 56.800 58.000 0.036 0.000 1.237 104 F CB 0.234 39.295 39.000 0.102 0.000 1.525 104 F HN 0.403 nan 8.300 nan 0.000 0.528 105 L N 2.046 123.256 121.223 -0.023 0.000 2.261 105 L HA -0.238 4.076 4.340 -0.044 0.000 0.216 105 L C 1.741 178.556 176.870 -0.093 0.000 1.114 105 L CA 0.761 55.396 54.840 -0.342 0.000 0.777 105 L CB -0.383 41.408 42.059 -0.446 0.000 0.910 105 L HN 0.374 nan 8.230 nan 0.000 0.440 106 N N -0.260 118.400 118.700 -0.068 0.000 2.443 106 N HA -0.149 4.564 4.740 -0.044 0.000 0.184 106 N C 1.754 177.230 175.510 -0.057 0.000 1.037 106 N CA 0.797 53.799 53.050 -0.080 0.000 0.896 106 N CB -0.061 38.399 38.487 -0.044 0.000 0.959 106 N HN 0.414 nan 8.380 nan 0.000 0.442 107 Q N -1.031 118.655 119.800 -0.189 0.000 2.389 107 Q HA -0.014 4.299 4.340 -0.044 0.000 0.204 107 Q C -0.241 175.802 176.000 0.072 0.000 0.944 107 Q CA 0.273 56.065 55.803 -0.019 0.000 0.908 107 Q CB 0.006 28.637 28.738 -0.179 0.000 1.002 107 Q HN 0.360 nan 8.270 nan 0.000 0.493 108 W N 0.709 121.905 121.300 -0.174 0.000 2.437 108 W HA 0.342 4.975 4.660 -0.045 0.000 0.312 108 W C 0.932 177.322 176.519 -0.216 0.000 1.242 108 W CA -0.321 56.930 57.345 -0.156 0.000 1.340 108 W CB 0.218 29.612 29.460 -0.110 0.000 1.327 108 W HN 0.023 nan 8.180 nan 0.000 0.476 109 A N 2.545 125.260 122.820 -0.175 0.000 1.963 109 A HA 0.301 4.594 4.320 -0.044 0.000 0.207 109 A C 0.763 178.344 177.584 -0.006 0.000 1.243 109 A CA 1.064 52.950 52.037 -0.253 0.000 0.728 109 A CB -0.116 18.549 19.000 -0.558 0.000 0.895 109 A HN 0.431 nan 8.150 nan 0.000 0.467 110 S N -2.408 113.344 115.700 0.087 0.000 2.596 110 S HA 0.787 5.231 4.470 -0.044 0.000 0.270 110 S C -0.793 173.883 174.600 0.128 0.000 1.155 110 S CA -0.029 58.217 58.200 0.076 0.000 0.827 110 S CB 1.423 64.688 63.200 0.107 0.000 1.130 110 S HN 1.651 nan 8.310 nan 0.000 0.467 111 A N 0.941 123.670 122.820 -0.151 0.000 2.520 111 A HA 0.868 5.162 4.320 -0.044 0.000 0.298 111 A C -1.711 175.575 177.584 -0.496 0.000 1.051 111 A CA -0.689 51.207 52.037 -0.235 0.000 0.690 111 A CB 0.826 19.612 19.000 -0.357 0.000 1.281 111 A HN 0.790 nan 8.150 nan 0.000 0.402 112 F N -0.372 119.513 119.950 -0.109 0.000 2.613 112 F HA 0.765 5.269 4.527 -0.039 0.000 0.314 112 F C 0.484 176.199 175.800 -0.142 0.000 1.075 112 F CA -0.460 57.497 58.000 -0.072 0.000 0.945 112 F CB 2.602 41.621 39.000 0.031 0.000 1.310 112 F HN 0.517 nan 8.300 nan 0.000 0.467 113 T N 2.030 116.633 114.554 0.082 0.000 2.856 113 T HA 0.817 5.141 4.350 -0.044 0.000 0.283 113 T C -1.416 173.342 174.700 0.097 0.000 1.008 113 T CA -0.388 61.734 62.100 0.036 0.000 0.997 113 T CB 0.740 69.594 68.868 -0.023 0.000 0.992 113 T HN 0.403 nan 8.240 nan 0.000 0.454 114 L N 3.081 124.365 121.223 0.100 0.000 2.381 114 L HA 0.618 4.932 4.340 -0.044 0.000 0.268 114 L C -0.093 176.852 176.870 0.125 0.000 0.997 114 L CA -0.475 54.423 54.840 0.098 0.000 0.818 114 L CB 2.660 44.761 42.059 0.069 0.000 1.310 114 L HN 0.627 nan 8.230 nan 0.000 0.416 115 T N 1.629 116.244 114.554 0.101 0.000 2.906 115 T HA 0.527 4.851 4.350 -0.044 0.000 0.302 115 T C -0.910 173.796 174.700 0.011 0.000 1.002 115 T CA -0.643 61.477 62.100 0.035 0.000 0.988 115 T CB 0.819 69.760 68.868 0.122 0.000 0.972 115 T HN 0.495 nan 8.240 nan 0.000 0.447 116 E N 1.983 122.169 120.200 -0.023 0.000 2.210 116 E HA 0.367 4.691 4.350 -0.044 0.000 0.266 116 E C -0.853 175.747 176.600 0.001 0.000 0.883 116 E CA -0.907 55.510 56.400 0.028 0.000 0.761 116 E CB 2.029 31.776 29.700 0.080 0.000 1.156 116 E HN 0.357 nan 8.360 nan 0.000 0.412 117 E N 1.504 121.719 120.200 0.025 0.000 2.166 117 E HA 0.119 4.443 4.350 -0.044 0.000 0.279 117 E C -0.844 175.779 176.600 0.039 0.000 1.095 117 E CA 0.288 56.702 56.400 0.022 0.000 0.888 117 E CB 0.522 30.238 29.700 0.026 0.000 1.041 117 E HN 0.316 nan 8.360 nan 0.000 0.414 118 T N 5.105 119.689 114.554 0.049 0.000 3.658 118 T HA 0.242 4.565 4.350 -0.044 0.000 0.245 118 T C 0.302 175.077 174.700 0.126 0.000 1.292 118 T CA -0.529 61.626 62.100 0.091 0.000 1.598 118 T CB 0.029 68.965 68.868 0.113 0.000 0.861 118 T HN 0.630 nan 8.240 nan 0.000 0.663 119 R N -0.283 120.235 120.500 0.030 0.000 1.196 119 R HA -0.336 3.978 4.340 -0.044 0.000 0.018 119 R C 1.054 177.273 176.300 -0.135 0.000 0.961 119 R CA 2.345 58.402 56.100 -0.071 0.000 1.985 119 R CB -1.579 28.641 30.300 -0.132 0.000 0.134 119 R HN 0.535 nan 8.270 nan 0.000 0.731 120 H N 0.644 119.689 119.070 -0.041 0.000 2.265 120 H HA 0.098 4.628 4.556 -0.044 0.000 0.293 120 H C 1.527 176.837 175.328 -0.031 0.000 1.089 120 H CA 1.839 57.862 56.048 -0.042 0.000 1.244 120 H CB -0.309 29.424 29.762 -0.050 0.000 1.355 120 H HN 0.756 nan 8.280 nan 0.000 0.485 121 G N -1.470 107.408 108.800 0.130 0.000 2.435 121 G HA2 0.304 4.238 3.960 -0.044 0.000 0.296 121 G HA3 0.304 4.238 3.960 -0.044 0.000 0.296 121 G C -1.557 173.361 174.900 0.030 0.000 1.240 121 G CA -0.220 44.914 45.100 0.057 0.000 0.872 121 G HN 0.244 nan 8.290 nan 0.000 0.480 122 V N 1.610 121.521 119.914 -0.005 0.000 2.461 122 V HA 0.613 4.706 4.120 -0.044 0.000 0.275 122 V C -0.329 175.689 176.094 -0.126 0.000 1.047 122 V CA -0.543 61.710 62.300 -0.079 0.000 0.955 122 V CB 0.894 32.653 31.823 -0.106 0.000 0.988 122 V HN 0.560 nan 8.190 nan 0.000 0.471 123 R N 5.538 125.955 120.500 -0.138 0.000 2.514 123 R HA 0.521 4.835 4.340 -0.044 0.000 0.301 123 R C -0.882 175.307 176.300 -0.186 0.000 0.962 123 R CA -0.534 55.535 56.100 -0.052 0.000 0.882 123 R CB 1.460 31.836 30.300 0.127 0.000 1.143 123 R HN 0.760 nan 8.270 nan 0.000 0.452 124 H N 0.613 119.714 119.070 0.052 0.000 2.489 124 H HA 0.403 4.933 4.556 -0.043 0.000 0.343 124 H C -0.082 175.234 175.328 -0.019 0.000 1.086 124 H CA -0.429 55.642 56.048 0.038 0.000 1.198 124 H CB 2.138 31.866 29.762 -0.056 0.000 1.490 124 H HN 0.714 nan 8.280 nan 0.000 0.504 125 S N 2.899 118.711 115.700 0.187 0.000 2.570 125 S HA 0.592 5.035 4.470 -0.044 0.000 0.270 125 S C -0.919 173.744 174.600 0.106 0.000 1.149 125 S CA -0.906 57.277 58.200 -0.028 0.000 0.837 125 S CB 1.645 64.378 63.200 -0.778 0.000 1.124 125 S HN 0.450 nan 8.310 nan 0.000 0.465 126 I N 1.583 122.164 120.570 0.018 0.000 2.378 126 I HA 0.436 4.580 4.170 -0.044 0.000 0.291 126 I C -0.483 175.453 176.117 -0.302 0.000 0.992 126 I CA -0.425 60.753 61.300 -0.203 0.000 1.154 126 I CB 1.886 39.684 38.000 -0.337 0.000 1.315 126 I HN 0.627 nan 8.210 nan 0.000 0.448 127 Q N 6.008 125.590 119.800 -0.362 0.000 2.337 127 Q HA 0.541 4.855 4.340 -0.044 0.000 0.270 127 Q C -1.570 174.108 176.000 -0.536 0.000 1.043 127 Q CA -0.660 54.927 55.803 -0.360 0.000 0.794 127 Q CB 2.924 31.560 28.738 -0.170 0.000 1.281 127 Q HN 0.412 nan 8.270 nan 0.000 0.446 128 F N 1.753 121.400 119.950 -0.505 0.000 2.469 128 F HA 0.606 5.105 4.527 -0.046 0.000 0.332 128 F C -0.439 174.872 175.800 -0.816 0.000 1.103 128 F CA -0.620 57.117 58.000 -0.440 0.000 0.979 128 F CB 1.079 39.851 39.000 -0.379 0.000 1.137 128 F HN 0.393 nan 8.300 nan 0.000 0.463 129 F N 0.564 120.524 119.950 0.016 0.000 2.588 129 F HA 0.391 4.891 4.527 -0.046 0.000 0.314 129 F C -0.150 175.550 175.800 -0.167 0.000 1.069 129 F CA -1.130 56.828 58.000 -0.071 0.000 0.931 129 F CB 1.494 40.509 39.000 0.025 0.000 1.260 129 F HN 0.457 nan 8.300 nan 0.000 0.465 130 D N -1.023 119.370 120.400 -0.012 0.000 2.506 130 D HA 0.133 4.747 4.640 -0.044 0.000 0.272 130 D C 0.773 177.010 176.300 -0.106 0.000 1.214 130 D CA -0.213 53.703 54.000 -0.139 0.000 1.067 130 D CB 0.263 40.998 40.800 -0.108 0.000 1.117 130 D HN 0.521 nan 8.370 nan 0.000 0.578 131 H N -1.342 117.742 119.070 0.024 0.000 2.545 131 H HA -0.012 4.518 4.556 -0.044 0.000 0.282 131 H C 0.789 176.131 175.328 0.023 0.000 1.020 131 H CA 0.923 56.987 56.048 0.026 0.000 1.243 131 H CB 0.308 30.075 29.762 0.008 0.000 1.377 131 H HN 0.401 nan 8.280 nan 0.000 0.581 132 Q N -0.720 119.145 119.800 0.109 0.000 2.319 132 Q HA 0.178 4.492 4.340 -0.044 0.000 0.202 132 Q C 1.450 177.478 176.000 0.046 0.000 0.896 132 Q CA 0.514 56.358 55.803 0.070 0.000 0.942 132 Q CB 0.778 29.553 28.738 0.061 0.000 1.083 132 Q HN 0.571 nan 8.270 nan 0.000 0.510 133 G N 0.162 108.994 108.800 0.054 0.000 2.159 133 G HA2 -0.220 3.714 3.960 -0.044 0.000 0.256 133 G HA3 -0.220 3.714 3.960 -0.044 0.000 0.256 133 G C -0.456 174.512 174.900 0.114 0.000 0.977 133 G CA 0.082 45.204 45.100 0.036 0.000 0.652 133 G HN 0.280 nan 8.290 nan 0.000 0.531 134 D N 0.811 121.291 120.400 0.134 0.000 2.304 134 D HA 0.577 5.190 4.640 -0.044 0.000 0.247 134 D C 0.925 177.362 176.300 0.229 0.000 1.089 134 D CA 0.640 54.733 54.000 0.156 0.000 0.910 134 D CB 1.232 42.072 40.800 0.066 0.000 1.199 134 D HN 0.673 nan 8.370 nan 0.000 0.426 135 A N 1.929 124.866 122.820 0.195 0.000 2.511 135 A HA 0.131 4.425 4.320 -0.044 0.000 0.242 135 A C 1.025 178.495 177.584 -0.191 0.000 1.069 135 A CA 0.139 52.106 52.037 -0.116 0.000 0.763 135 A CB 0.076 19.001 19.000 -0.125 0.000 1.001 135 A HN 0.673 nan 8.150 nan 0.000 0.498 136 L N 0.400 121.403 121.223 -0.368 0.000 2.349 136 L HA 0.257 4.570 4.340 -0.044 0.000 0.200 136 L C 0.691 177.436 176.870 -0.208 0.000 1.064 136 L CA 0.608 55.204 54.840 -0.407 0.000 0.821 136 L CB 0.019 41.526 42.059 -0.919 0.000 1.027 136 L HN 0.895 nan 8.230 nan 0.000 0.476 137 H N -0.496 118.376 119.070 -0.329 0.000 3.094 137 H HA 0.449 4.978 4.556 -0.045 0.000 0.346 137 H C -1.540 173.833 175.328 0.074 0.000 1.238 137 H CA -1.071 54.935 56.048 -0.069 0.000 1.209 137 H CB 1.386 31.122 29.762 -0.043 0.000 1.911 137 H HN -0.173 nan 8.280 nan 0.000 0.540 138 K N 2.811 123.082 120.400 -0.214 0.000 2.464 138 K HA 0.627 4.921 4.320 -0.044 0.000 0.253 138 K C -1.444 175.114 176.600 -0.070 0.000 0.933 138 K CA -1.095 55.140 56.287 -0.086 0.000 0.801 138 K CB 3.134 35.635 32.500 0.001 0.000 1.271 138 K HN 0.199 nan 8.250 nan 0.000 0.430 139 V N 2.739 122.666 119.914 0.022 0.000 2.487 139 V HA 0.385 4.479 4.120 -0.044 0.000 0.298 139 V C -1.289 174.843 176.094 0.063 0.000 1.028 139 V CA -0.909 61.498 62.300 0.178 0.000 0.860 139 V CB 0.741 32.742 31.823 0.296 0.000 0.991 139 V HN 0.623 nan 8.190 nan 0.000 0.427 140 Y N 2.294 122.667 120.300 0.120 0.000 2.377 140 Y HA 0.541 5.066 4.550 -0.042 0.000 0.339 140 Y C 0.379 176.188 175.900 -0.151 0.000 1.011 140 Y CA -0.826 57.278 58.100 0.007 0.000 1.093 140 Y CB 2.006 40.464 38.460 -0.002 0.000 1.201 140 Y HN 0.407 nan 8.280 nan 0.000 0.455 141 V N 3.433 123.176 119.914 -0.285 0.000 2.763 141 V HA 0.160 4.254 4.120 -0.044 0.000 0.306 141 V C 0.396 176.409 176.094 -0.135 0.000 1.059 141 V CA 0.329 62.358 62.300 -0.452 0.000 1.138 141 V CB 0.692 32.076 31.823 -0.732 0.000 0.940 141 V HN 0.985 nan 8.190 nan 0.000 0.489 142 T N 0.596 115.086 114.554 -0.106 0.000 2.742 142 T HA 0.392 4.716 4.350 -0.044 0.000 0.282 142 T C 0.789 175.463 174.700 -0.042 0.000 1.025 142 T CA -0.635 61.441 62.100 -0.040 0.000 1.020 142 T CB 1.541 70.409 68.868 -0.000 0.000 1.317 142 T HN 0.493 nan 8.240 nan 0.000 0.538 143 E N -0.108 120.081 120.200 -0.018 0.000 2.153 143 E HA -0.142 4.182 4.350 -0.044 0.000 0.194 143 E C 1.734 178.329 176.600 -0.007 0.000 0.988 143 E CA 1.116 57.509 56.400 -0.012 0.000 0.811 143 E CB 0.070 29.769 29.700 -0.002 0.000 0.746 143 E HN 0.464 nan 8.360 nan 0.000 0.466 144 Q N -0.089 119.712 119.800 0.002 0.000 2.425 144 Q HA 0.037 4.350 4.340 -0.044 0.000 0.204 144 Q C 0.274 176.284 176.000 0.017 0.000 0.933 144 Q CA 0.212 56.024 55.803 0.014 0.000 0.939 144 Q CB 0.359 29.112 28.738 0.025 0.000 1.044 144 Q HN 0.104 nan 8.270 nan 0.000 0.513 145 T N 2.386 116.937 114.554 -0.005 0.000 2.934 145 T HA -0.060 4.263 4.350 -0.044 0.000 0.306 145 T C 0.189 174.899 174.700 0.018 0.000 1.042 145 T CA -0.021 62.078 62.100 -0.001 0.000 1.145 145 T CB 0.542 69.346 68.868 -0.106 0.000 0.982 145 T HN 0.032 nan 8.240 nan 0.000 0.544 146 D N 3.755 124.196 120.400 0.068 0.000 2.383 146 D HA 0.030 4.643 4.640 -0.044 0.000 0.245 146 D C 1.089 177.452 176.300 0.105 0.000 1.263 146 D CA -0.400 53.647 54.000 0.078 0.000 0.936 146 D CB 0.381 41.237 40.800 0.093 0.000 1.053 146 D HN 0.270 nan 8.370 nan 0.000 0.507 147 M N 4.448 124.086 119.600 0.063 0.000 2.117 147 M HA -0.052 4.401 4.480 -0.044 0.000 0.262 147 M C -0.796 175.576 176.300 0.120 0.000 1.065 147 M CA 0.972 56.317 55.300 0.075 0.000 1.114 147 M CB -2.126 30.476 32.600 0.005 0.000 1.361 147 M HN 0.286 nan 8.290 nan 0.000 0.408 148 P HA -0.086 nan 4.420 nan 0.000 0.216 148 P C 1.342 178.696 177.300 0.090 0.000 1.150 148 P CA 2.010 65.154 63.100 0.074 0.000 0.837 148 P CB -0.145 31.587 31.700 0.053 0.000 0.786 149 A N -1.133 121.752 122.820 0.109 0.000 1.897 149 A HA -0.175 4.118 4.320 -0.044 0.000 0.215 149 A C 2.195 179.863 177.584 0.140 0.000 1.181 149 A CA 0.986 53.088 52.037 0.110 0.000 0.620 149 A CB -1.904 17.163 19.000 0.111 0.000 0.821 149 A HN 0.272 nan 8.150 nan 0.000 0.443 150 W N 1.152 122.451 121.300 -0.002 0.000 2.335 150 W HA -0.191 4.447 4.660 -0.036 0.000 0.311 150 W C 1.729 178.236 176.519 -0.020 0.000 1.213 150 W CA 2.128 59.463 57.345 -0.017 0.000 1.274 150 W CB -0.265 29.170 29.460 -0.042 0.000 1.148 150 W HN 0.550 nan 8.180 nan 0.000 0.498 151 E N 0.177 120.480 120.200 0.171 0.000 2.072 151 E HA -0.150 4.174 4.350 -0.044 0.000 0.191 151 E C 2.437 179.035 176.600 -0.004 0.000 0.985 151 E CA 1.223 57.665 56.400 0.070 0.000 0.801 151 E CB -0.483 29.272 29.700 0.092 0.000 0.750 151 E HN 0.216 nan 8.360 nan 0.000 0.452 152 A N 1.615 124.444 122.820 0.015 0.000 1.908 152 A HA -0.196 4.098 4.320 -0.044 0.000 0.218 152 A C 2.197 179.775 177.584 -0.011 0.000 1.181 152 A CA 1.132 53.170 52.037 0.002 0.000 0.627 152 A CB -0.742 18.269 19.000 0.018 0.000 0.818 152 A HN 0.284 nan 8.150 nan 0.000 0.445 153 L N -0.466 120.741 121.223 -0.026 0.000 1.989 153 L HA -0.184 4.129 4.340 -0.044 0.000 0.211 153 L C 2.474 179.347 176.870 0.006 0.000 1.071 153 L CA 1.676 56.518 54.840 0.004 0.000 0.749 153 L CB -0.257 41.715 42.059 -0.145 0.000 0.890 153 L HN 0.438 nan 8.230 nan 0.000 0.431 154 L N -0.400 120.714 121.223 -0.182 0.000 2.083 154 L HA -0.192 4.122 4.340 -0.044 0.000 0.209 154 L C 2.808 179.645 176.870 -0.056 0.000 1.083 154 L CA 1.095 55.841 54.840 -0.157 0.000 0.752 154 L CB -0.848 41.072 42.059 -0.233 0.000 0.899 154 L HN 0.381 nan 8.230 nan 0.000 0.433 155 A N -0.322 122.469 122.820 -0.049 0.000 2.019 155 A HA -0.260 4.034 4.320 -0.044 0.000 0.219 155 A C 2.285 179.827 177.584 -0.071 0.000 1.164 155 A CA 1.808 53.818 52.037 -0.045 0.000 0.644 155 A CB -0.475 18.504 19.000 -0.034 0.000 0.805 155 A HN 0.581 nan 8.150 nan 0.000 0.449 156 Q N -1.991 117.758 119.800 -0.086 0.000 2.212 156 Q HA -0.028 4.286 4.340 -0.044 0.000 0.199 156 Q C 1.266 177.036 176.000 -0.382 0.000 0.950 156 Q CA 1.212 56.878 55.803 -0.229 0.000 0.863 156 Q CB -0.115 28.457 28.738 -0.277 0.000 0.944 156 Q HN 0.607 nan 8.270 nan 0.000 0.465 157 F N 0.432 120.310 119.950 -0.120 0.000 2.678 157 F HA 0.319 4.835 4.527 -0.018 0.000 0.291 157 F C 0.743 176.466 175.800 -0.128 0.000 1.123 157 F CA -0.460 57.464 58.000 -0.127 0.000 1.395 157 F CB 0.529 39.437 39.000 -0.154 0.000 1.121 157 F HN -0.086 nan 8.300 nan 0.000 0.592 158 I N 0.764 121.341 120.570 0.012 0.000 2.710 158 I HA -0.007 4.137 4.170 -0.044 0.000 0.286 158 I C 0.666 176.754 176.117 -0.048 0.000 1.181 158 I CA 0.678 61.960 61.300 -0.029 0.000 1.430 158 I CB 0.610 38.589 38.000 -0.036 0.000 1.367 158 I HN -0.042 nan 8.210 nan 0.000 0.577 159 T N 2.676 117.197 114.554 -0.055 0.000 2.907 159 T HA 0.299 4.622 4.350 -0.044 0.000 0.292 159 T C 0.902 175.567 174.700 -0.058 0.000 1.043 159 T CA -0.319 61.746 62.100 -0.059 0.000 1.003 159 T CB 1.453 70.285 68.868 -0.060 0.000 1.084 159 T HN 0.761 nan 8.240 nan 0.000 0.483 160 T N 0.158 114.681 114.554 -0.052 0.000 3.067 160 T HA 0.197 4.521 4.350 -0.044 0.000 0.261 160 T C 0.626 175.296 174.700 -0.050 0.000 1.110 160 T CA 0.174 62.243 62.100 -0.052 0.000 1.113 160 T CB -0.096 68.745 68.868 -0.046 0.000 0.917 160 T HN 0.475 nan 8.240 nan 0.000 0.499 161 E N 2.850 123.023 120.200 -0.045 0.000 2.220 161 E HA 0.294 4.618 4.350 -0.044 0.000 0.272 161 E C -0.502 176.074 176.600 -0.039 0.000 1.099 161 E CA -0.113 56.266 56.400 -0.034 0.000 0.907 161 E CB 0.214 29.896 29.700 -0.029 0.000 1.022 161 E HN 0.326 nan 8.360 nan 0.000 0.428 162 N N 5.391 124.074 118.700 -0.028 0.000 2.813 162 N HA 0.247 4.961 4.740 -0.044 0.000 0.282 162 N C -2.663 172.913 175.510 0.109 0.000 1.748 162 N CA -1.755 51.278 53.050 -0.028 0.000 0.860 162 N CB 0.515 38.915 38.487 -0.146 0.000 1.204 162 N HN 0.260 nan 8.380 nan 0.000 0.490 163 P HA 0.102 nan 4.420 nan 0.000 0.270 163 P C -0.073 177.376 177.300 0.249 0.000 1.223 163 P CA -0.146 63.042 63.100 0.146 0.000 0.785 163 P CB 0.819 32.562 31.700 0.071 0.000 0.923 164 E N 0.537 120.809 120.200 0.121 0.000 2.481 164 E HA 0.041 4.365 4.350 -0.044 0.000 0.263 164 E C -0.180 176.381 176.600 -0.064 0.000 0.992 164 E CA 0.290 56.651 56.400 -0.065 0.000 0.938 164 E CB -0.192 29.475 29.700 -0.056 0.000 0.933 164 E HN 0.278 nan 8.360 nan 0.000 0.453 165 L N 3.824 124.944 121.223 -0.171 0.000 2.456 165 L HA 0.041 4.355 4.340 -0.044 0.000 0.272 165 L C 0.733 177.589 176.870 -0.024 0.000 1.189 165 L CA -0.045 54.764 54.840 -0.051 0.000 0.846 165 L CB 0.461 42.483 42.059 -0.062 0.000 1.111 165 L HN 0.347 nan 8.230 nan 0.000 0.475 166 Q N 5.017 124.832 119.800 0.025 0.000 2.681 166 Q HA 0.328 4.642 4.340 -0.044 0.000 0.222 166 Q C -0.651 175.386 176.000 0.062 0.000 1.258 166 Q CA -0.130 55.697 55.803 0.040 0.000 1.014 166 Q CB 0.394 29.170 28.738 0.063 0.000 1.384 166 Q HN 0.516 nan 8.270 nan 0.000 0.570 167 L N 1.598 122.840 121.223 0.033 0.000 2.397 167 L HA 0.231 4.545 4.340 -0.044 0.000 0.271 167 L C 0.774 177.672 176.870 0.048 0.000 1.148 167 L CA -0.023 54.844 54.840 0.046 0.000 0.825 167 L CB 0.490 42.557 42.059 0.014 0.000 1.117 167 L HN 0.251 nan 8.230 nan 0.000 0.456 168 E N 3.416 123.656 120.200 0.065 0.000 2.207 168 E HA 0.445 4.769 4.350 -0.044 0.000 0.270 168 E C -2.406 174.214 176.600 0.034 0.000 0.927 168 E CA -1.952 54.471 56.400 0.038 0.000 0.799 168 E CB 1.634 31.346 29.700 0.020 0.000 1.172 168 E HN 0.351 nan 8.360 nan 0.000 0.404 169 P HA 0.136 nan 4.420 nan 0.000 0.274 169 P C -0.054 177.262 177.300 0.026 0.000 1.246 169 P CA -0.326 62.788 63.100 0.022 0.000 0.795 169 P CB 0.790 32.500 31.700 0.016 0.000 1.006 170 L N 0.640 121.882 121.223 0.031 0.000 2.467 170 L HA 0.069 4.383 4.340 -0.044 0.000 0.270 170 L C 1.337 178.225 176.870 0.028 0.000 1.205 170 L CA -0.100 54.761 54.840 0.035 0.000 0.828 170 L CB -0.043 42.039 42.059 0.039 0.000 1.101 170 L HN 0.468 nan 8.230 nan 0.000 0.479 181 T N -1.044 113.523 114.554 0.022 0.000 2.868 181 T HA 0.397 4.721 4.350 -0.044 0.000 0.292 181 T C 0.497 175.216 174.700 0.032 0.000 1.028 181 T CA 0.622 62.736 62.100 0.024 0.000 1.059 181 T CB 0.635 69.516 68.868 0.022 0.000 0.991 181 T HN 0.445 nan 8.240 nan 0.000 0.531 182 D N 1.057 121.475 120.400 0.030 0.000 2.116 182 D HA -0.106 4.507 4.640 -0.044 0.000 0.193 182 D C 2.003 178.325 176.300 0.038 0.000 0.998 182 D CA 1.626 55.647 54.000 0.034 0.000 0.836 182 D CB -0.185 40.631 40.800 0.026 0.000 0.951 182 D HN 0.771 nan 8.370 nan 0.000 0.449 183 E N 0.321 120.540 120.200 0.031 0.000 2.077 183 E HA -0.049 4.274 4.350 -0.044 0.000 0.193 183 E C 1.991 178.618 176.600 0.045 0.000 0.989 183 E CA 1.185 57.605 56.400 0.032 0.000 0.800 183 E CB -0.381 29.333 29.700 0.025 0.000 0.746 183 E HN 0.275 nan 8.360 nan 0.000 0.452 184 A N 0.502 123.350 122.820 0.046 0.000 1.930 184 A HA -0.110 4.183 4.320 -0.044 0.000 0.217 184 A C 2.432 180.064 177.584 0.081 0.000 1.175 184 A CA 1.154 53.224 52.037 0.055 0.000 0.627 184 A CB -0.553 18.473 19.000 0.042 0.000 0.815 184 A HN 0.152 nan 8.150 nan 0.000 0.443 185 V N 0.631 120.599 119.914 0.089 0.000 2.307 185 V HA -0.244 3.849 4.120 -0.044 0.000 0.245 185 V C 2.409 178.624 176.094 0.202 0.000 1.045 185 V CA 2.191 64.574 62.300 0.140 0.000 1.024 185 V CB -0.692 31.209 31.823 0.131 0.000 0.651 185 V HN 0.719 nan 8.190 nan 0.000 0.449 186 D N 0.477 120.955 120.400 0.130 0.000 2.133 186 D HA -0.217 4.396 4.640 -0.044 0.000 0.195 186 D C 2.110 178.497 176.300 0.145 0.000 0.997 186 D CA 1.858 55.914 54.000 0.094 0.000 0.840 186 D CB 0.211 41.020 40.800 0.016 0.000 0.947 186 D HN 0.415 nan 8.370 nan 0.000 0.452 187 A N 0.454 123.346 122.820 0.120 0.000 1.930 187 A HA -0.157 4.137 4.320 -0.044 0.000 0.217 187 A C 2.134 179.808 177.584 0.149 0.000 1.175 187 A CA 1.587 53.694 52.037 0.117 0.000 0.627 187 A CB -0.535 18.513 19.000 0.079 0.000 0.815 187 A HN 0.219 nan 8.150 nan 0.000 0.443 188 E N -0.965 119.331 120.200 0.161 0.000 2.051 188 E HA -0.201 4.123 4.350 -0.044 0.000 0.192 188 E C 1.750 178.485 176.600 0.226 0.000 0.991 188 E CA 1.435 57.928 56.400 0.156 0.000 0.799 188 E CB -0.242 29.539 29.700 0.135 0.000 0.748 188 E HN 0.781 nan 8.360 nan 0.000 0.449 189 W N 1.467 122.824 121.300 0.096 0.000 2.355 189 W HA -0.145 4.489 4.660 -0.043 0.000 0.309 189 W C 1.674 178.250 176.519 0.094 0.000 1.206 189 W CA 1.494 58.916 57.345 0.129 0.000 1.284 189 W CB -0.450 29.110 29.460 0.167 0.000 1.145 189 W HN 0.021 nan 8.180 nan 0.000 0.502 190 R N 0.061 120.832 120.500 0.453 0.000 2.189 190 R HA -0.068 4.246 4.340 -0.044 0.000 0.223 190 R C 2.244 178.643 176.300 0.165 0.000 1.092 190 R CA 1.325 57.610 56.100 0.309 0.000 0.989 190 R CB -0.558 29.869 30.300 0.212 0.000 0.876 190 R HN 0.104 nan 8.270 nan 0.000 0.457 191 A N 0.379 123.280 122.820 0.136 0.000 2.218 191 A HA 0.130 4.424 4.320 -0.044 0.000 0.209 191 A C 0.824 178.426 177.584 0.030 0.000 1.168 191 A CA -0.089 51.989 52.037 0.067 0.000 0.804 191 A CB -0.030 19.008 19.000 0.063 0.000 0.834 191 A HN 0.115 nan 8.150 nan 0.000 0.482 192 M N -0.901 118.716 119.600 0.028 0.000 2.252 192 M HA 0.055 4.509 4.480 -0.044 0.000 0.333 192 M C 1.201 177.463 176.300 -0.064 0.000 1.111 192 M CA 0.624 55.905 55.300 -0.032 0.000 1.140 192 M CB 0.600 33.145 32.600 -0.091 0.000 1.538 192 M HN 0.181 nan 8.290 nan 0.000 0.448 193 T N -0.286 114.231 114.554 -0.062 0.000 2.969 193 T HA 0.139 4.463 4.350 -0.044 0.000 0.258 193 T C -0.438 174.225 174.700 -0.062 0.000 0.962 193 T CA 0.095 62.156 62.100 -0.065 0.000 0.903 193 T CB 0.421 69.263 68.868 -0.042 0.000 1.177 193 T HN 0.630 nan 8.240 nan 0.000 0.511 194 D N 0.540 120.908 120.400 -0.053 0.000 2.780 194 D HA 0.305 4.919 4.640 -0.044 0.000 0.242 194 D C 0.829 177.092 176.300 -0.062 0.000 1.135 194 D CA -0.303 53.680 54.000 -0.028 0.000 0.859 194 D CB 2.932 43.743 40.800 0.019 0.000 1.530 194 D HN -0.153 nan 8.370 nan 0.000 0.493 195 V N 1.949 121.807 119.914 -0.093 0.000 2.568 195 V HA -0.252 3.841 4.120 -0.044 0.000 0.253 195 V C 1.654 177.562 176.094 -0.310 0.000 1.072 195 V CA 1.790 63.953 62.300 -0.228 0.000 1.084 195 V CB -0.662 30.995 31.823 -0.277 0.000 0.676 195 V HN 0.565 nan 8.190 nan 0.000 0.469 196 H N -0.505 118.458 119.070 -0.178 0.000 2.521 196 H HA -0.093 4.437 4.556 -0.044 0.000 0.286 196 H C 2.326 177.604 175.328 -0.084 0.000 1.034 196 H CA 1.050 57.016 56.048 -0.137 0.000 1.278 196 H CB -0.044 29.748 29.762 0.049 0.000 1.386 196 H HN 0.510 nan 8.280 nan 0.000 0.567 197 Q N -0.776 119.034 119.800 0.017 0.000 2.364 197 Q HA -0.119 4.195 4.340 -0.044 0.000 0.207 197 Q C 1.360 177.335 176.000 -0.041 0.000 0.970 197 Q CA 0.585 56.390 55.803 0.004 0.000 0.888 197 Q CB -0.048 28.682 28.738 -0.015 0.000 0.951 197 Q HN 0.444 nan 8.270 nan 0.000 0.469 198 F N 0.414 120.174 119.950 -0.318 0.000 2.126 198 F HA -0.235 4.266 4.527 -0.044 0.000 0.299 198 F C 1.347 177.023 175.800 -0.206 0.000 1.096 198 F CA 1.156 58.928 58.000 -0.381 0.000 1.255 198 F CB -0.140 38.520 39.000 -0.566 0.000 0.997 198 F HN -0.013 nan 8.300 nan 0.000 0.479 199 F N 0.927 120.812 119.950 -0.108 0.000 2.091 199 F HA -0.280 4.221 4.527 -0.043 0.000 0.299 199 F C 2.587 178.275 175.800 -0.186 0.000 1.103 199 F CA 1.833 59.740 58.000 -0.155 0.000 1.228 199 F CB -1.497 37.483 39.000 -0.032 0.000 0.984 199 F HN 0.103 nan 8.300 nan 0.000 0.477 200 Q N -0.127 119.712 119.800 0.066 0.000 2.079 200 Q HA -0.181 4.133 4.340 -0.044 0.000 0.200 200 Q C 2.415 178.374 176.000 -0.070 0.000 0.974 200 Q CA 1.460 57.262 55.803 -0.001 0.000 0.840 200 Q CB -0.620 28.127 28.738 0.014 0.000 0.898 200 Q HN 0.466 nan 8.270 nan 0.000 0.430 201 L N 0.846 121.995 121.223 -0.125 0.000 2.013 201 L HA -0.257 4.057 4.340 -0.044 0.000 0.212 201 L C 2.147 178.910 176.870 -0.178 0.000 1.073 201 L CA 1.378 56.137 54.840 -0.136 0.000 0.753 201 L CB -0.224 41.746 42.059 -0.150 0.000 0.890 201 L HN 0.210 nan 8.230 nan 0.000 0.432 202 L N -0.144 120.890 121.223 -0.315 0.000 2.012 202 L HA -0.260 4.054 4.340 -0.044 0.000 0.210 202 L C 2.768 179.554 176.870 -0.140 0.000 1.073 202 L CA 2.209 56.883 54.840 -0.276 0.000 0.748 202 L CB -0.763 41.078 42.059 -0.363 0.000 0.891 202 L HN 0.391 nan 8.230 nan 0.000 0.431 203 K N 0.185 120.523 120.400 -0.103 0.000 2.031 203 K HA -0.201 4.093 4.320 -0.044 0.000 0.205 203 K C 2.294 178.864 176.600 -0.050 0.000 1.049 203 K CA 1.164 57.413 56.287 -0.063 0.000 0.939 203 K CB -0.444 32.027 32.500 -0.049 0.000 0.717 203 K HN 0.080 nan 8.250 nan 0.000 0.438 204 R N 0.759 121.231 120.500 -0.047 0.000 2.120 204 R HA -0.039 4.275 4.340 -0.044 0.000 0.234 204 R C 0.860 177.144 176.300 -0.027 0.000 1.123 204 R CA 1.523 57.604 56.100 -0.032 0.000 0.975 204 R CB -0.091 30.194 30.300 -0.025 0.000 0.866 204 R HN 0.297 nan 8.270 nan 0.000 0.446 205 N N 0.761 119.439 118.700 -0.036 0.000 2.280 205 N HA -0.016 4.698 4.740 -0.044 0.000 0.192 205 N C -0.485 175.006 175.510 -0.031 0.000 1.109 205 N CA 0.143 53.178 53.050 -0.026 0.000 0.855 205 N CB 0.225 38.702 38.487 -0.017 0.000 0.974 205 N HN 0.115 nan 8.380 nan 0.000 0.482 206 N N 0.361 119.036 118.700 -0.041 0.000 2.725 206 N HA -0.166 4.548 4.740 -0.044 0.000 0.251 206 N C -1.396 174.085 175.510 -0.049 0.000 1.031 206 N CA 0.608 53.634 53.050 -0.040 0.000 0.720 206 N CB -1.390 37.082 38.487 -0.025 0.000 0.930 206 N HN 0.306 nan 8.380 nan 0.000 0.543 207 L N -1.363 119.814 121.223 -0.076 0.000 2.319 207 L HA 0.642 4.956 4.340 -0.044 0.000 0.267 207 L C 1.076 177.873 176.870 -0.121 0.000 1.011 207 L CA -1.026 53.760 54.840 -0.091 0.000 0.818 207 L CB 1.553 43.556 42.059 -0.094 0.000 1.316 207 L HN 0.162 nan 8.230 nan 0.000 0.432 208 T N -2.685 111.793 114.554 -0.127 0.000 2.909 208 T HA 0.331 4.655 4.350 -0.044 0.000 0.289 208 T C 1.057 175.589 174.700 -0.280 0.000 1.005 208 T CA -0.528 61.480 62.100 -0.153 0.000 1.084 208 T CB 1.089 69.882 68.868 -0.125 0.000 0.975 208 T HN 0.587 nan 8.240 nan 0.000 0.509 209 R N 1.245 121.551 120.500 -0.324 0.000 2.113 209 R HA -0.196 4.118 4.340 -0.044 0.000 0.244 209 R C 2.644 178.252 176.300 -1.153 0.000 1.142 209 R CA 2.291 57.995 56.100 -0.660 0.000 0.953 209 R CB -0.384 29.674 30.300 -0.404 0.000 0.860 209 R HN 0.763 nan 8.270 nan 0.000 0.438 210 Q N -0.050 119.209 119.800 -0.901 0.000 2.291 210 Q HA -0.182 4.132 4.340 -0.044 0.000 0.206 210 Q C 2.041 177.787 176.000 -0.424 0.000 0.976 210 Q CA 1.176 56.498 55.803 -0.801 0.000 0.875 210 Q CB 0.100 28.474 28.738 -0.607 0.000 0.927 210 Q HN 0.473 nan 8.270 nan 0.000 0.450 211 Q N -0.365 119.251 119.800 -0.306 0.000 2.033 211 Q HA -0.063 4.251 4.340 -0.044 0.000 0.196 211 Q C 2.151 178.088 176.000 -0.105 0.000 0.970 211 Q CA 1.092 56.804 55.803 -0.150 0.000 0.828 211 Q CB -0.091 28.580 28.738 -0.111 0.000 0.895 211 Q HN 0.374 nan 8.270 nan 0.000 0.440 212 A N 0.629 123.377 122.820 -0.121 0.000 1.933 212 A HA -0.179 4.115 4.320 -0.044 0.000 0.218 212 A C 1.741 179.467 177.584 0.236 0.000 1.175 212 A CA 1.182 53.272 52.037 0.088 0.000 0.628 212 A CB -0.677 18.413 19.000 0.149 0.000 0.814 212 A HN 0.289 nan 8.150 nan 0.000 0.444 213 F N 0.092 119.956 119.950 -0.143 0.000 2.134 213 F HA -0.106 4.395 4.527 -0.044 0.000 0.299 213 F C 2.518 178.098 175.800 -0.367 0.000 1.097 213 F CA 1.222 58.931 58.000 -0.485 0.000 1.264 213 F CB -0.897 37.222 39.000 -1.468 0.000 1.001 213 F HN 0.213 nan 8.300 nan 0.000 0.479 214 R N -0.224 120.255 120.500 -0.035 0.000 2.115 214 R HA 0.028 4.341 4.340 -0.044 0.000 0.226 214 R C 2.353 178.701 176.300 0.081 0.000 1.100 214 R CA 0.932 57.108 56.100 0.126 0.000 0.980 214 R CB -0.562 29.816 30.300 0.130 0.000 0.875 214 R HN 0.214 nan 8.270 nan 0.000 0.445 215 A N 1.456 124.308 122.820 0.052 0.000 1.930 215 A HA -0.052 4.242 4.320 -0.044 0.000 0.217 215 A C 1.428 179.027 177.584 0.025 0.000 1.175 215 A CA 1.069 53.134 52.037 0.047 0.000 0.627 215 A CB -0.545 18.492 19.000 0.062 0.000 0.815 215 A HN 0.177 nan 8.150 nan 0.000 0.443 216 V N -2.900 117.005 119.914 -0.016 0.000 3.295 216 V HA 0.688 4.782 4.120 -0.044 0.000 0.308 216 V C 0.822 176.839 176.094 -0.129 0.000 1.068 216 V CA -0.754 61.467 62.300 -0.132 0.000 1.062 216 V CB 0.281 31.853 31.823 -0.419 0.000 1.162 216 V HN 0.475 nan 8.190 nan 0.000 0.456 217 G N 0.624 109.326 108.800 -0.164 0.000 2.491 217 G HA2 0.151 4.085 3.960 -0.044 0.000 0.242 217 G HA3 0.151 4.085 3.960 -0.044 0.000 0.242 217 G C 0.258 175.094 174.900 -0.106 0.000 1.266 217 G CA -0.313 44.721 45.100 -0.111 0.000 0.844 217 G HN 0.875 nan 8.290 nan 0.000 0.571 218 N N 0.384 119.058 118.700 -0.043 0.000 2.609 218 N HA -0.051 4.662 4.740 -0.044 0.000 0.190 218 N C 1.486 176.988 175.510 -0.014 0.000 1.157 218 N CA 1.015 54.069 53.050 0.008 0.000 0.918 218 N CB 0.285 38.770 38.487 -0.004 0.000 0.978 218 N HN 0.718 nan 8.380 nan 0.000 0.448 219 D N -0.713 119.639 120.400 -0.080 0.000 2.366 219 D HA -0.013 4.601 4.640 -0.044 0.000 0.205 219 D C 1.378 177.609 176.300 -0.115 0.000 1.022 219 D CA 0.212 54.145 54.000 -0.112 0.000 0.868 219 D CB -0.075 40.640 40.800 -0.142 0.000 0.953 219 D HN 0.263 nan 8.370 nan 0.000 0.514 220 L N -0.117 121.001 121.223 -0.176 0.000 2.425 220 L HA 0.414 4.728 4.340 -0.044 0.000 0.215 220 L C 0.806 177.505 176.870 -0.286 0.000 1.065 220 L CA 0.264 54.913 54.840 -0.318 0.000 0.842 220 L CB 0.320 41.900 42.059 -0.799 0.000 1.033 220 L HN 0.023 nan 8.230 nan 0.000 0.474 221 A N -0.137 122.576 122.820 -0.177 0.000 2.480 221 A HA 0.596 4.890 4.320 -0.044 0.000 0.289 221 A C -1.700 176.052 177.584 0.280 0.000 1.044 221 A CA -0.362 51.630 52.037 -0.076 0.000 0.761 221 A CB 0.640 19.462 19.000 -0.295 0.000 1.289 221 A HN 0.202 nan 8.150 nan 0.000 0.401 222 Y N -0.457 119.951 120.300 0.180 0.000 2.562 222 Y HA 0.740 5.264 4.550 -0.043 0.000 0.345 222 Y C -0.403 175.354 175.900 -0.239 0.000 1.045 222 Y CA -1.072 57.036 58.100 0.013 0.000 1.028 222 Y CB 1.011 39.427 38.460 -0.074 0.000 1.297 222 Y HN 0.614 nan 8.280 nan 0.000 0.463 223 Q N 2.075 121.607 119.800 -0.447 0.000 2.299 223 Q HA 0.608 4.922 4.340 -0.044 0.000 0.246 223 Q C -0.452 175.407 176.000 -0.235 0.000 0.935 223 Q CA -0.908 54.513 55.803 -0.637 0.000 0.887 223 Q CB 2.251 30.535 28.738 -0.756 0.000 1.223 223 Q HN 0.730 nan 8.270 nan 0.000 0.439 224 V N -1.900 117.876 119.914 -0.231 0.000 3.126 224 V HA 0.465 4.559 4.120 -0.044 0.000 0.314 224 V C -0.449 175.581 176.094 -0.108 0.000 1.138 224 V CA -1.240 60.997 62.300 -0.106 0.000 1.034 224 V CB 1.875 33.651 31.823 -0.078 0.000 1.075 224 V HN 0.573 nan 8.190 nan 0.000 0.442 225 D N 1.117 121.475 120.400 -0.070 0.000 2.378 225 D HA 0.119 4.733 4.640 -0.044 0.000 0.238 225 D C 0.932 177.201 176.300 -0.050 0.000 1.180 225 D CA 0.577 54.541 54.000 -0.059 0.000 0.895 225 D CB 0.435 41.210 40.800 -0.042 0.000 1.192 225 D HN 0.770 nan 8.370 nan 0.000 0.438 226 N N -0.662 118.015 118.700 -0.039 0.000 2.494 226 N HA -0.109 4.604 4.740 -0.044 0.000 0.182 226 N C 1.251 176.753 175.510 -0.013 0.000 1.076 226 N CA 0.225 53.261 53.050 -0.023 0.000 0.908 226 N CB 0.159 38.635 38.487 -0.018 0.000 0.967 226 N HN 0.254 nan 8.380 nan 0.000 0.449 227 S N -1.055 114.636 115.700 -0.015 0.000 2.603 227 S HA 0.119 4.563 4.470 -0.044 0.000 0.220 227 S C 1.720 176.317 174.600 -0.006 0.000 0.967 227 S CA 0.026 58.222 58.200 -0.006 0.000 0.920 227 S CB 0.125 63.321 63.200 -0.007 0.000 0.773 227 S HN 0.034 nan 8.310 nan 0.000 0.529 228 S N 1.981 117.672 115.700 -0.015 0.000 2.368 228 S HA -0.036 4.408 4.470 -0.044 0.000 0.225 228 S C 1.672 176.268 174.600 -0.007 0.000 1.030 228 S CA 1.260 59.447 58.200 -0.022 0.000 0.999 228 S CB -0.609 62.566 63.200 -0.042 0.000 0.844 228 S HN 0.533 nan 8.310 nan 0.000 0.459 229 L N 1.768 122.997 121.223 0.010 0.000 1.990 229 L HA -0.168 4.146 4.340 -0.044 0.000 0.213 229 L C 2.278 179.172 176.870 0.041 0.000 1.072 229 L CA 2.090 56.951 54.840 0.036 0.000 0.755 229 L CB -1.401 40.685 42.059 0.047 0.000 0.889 229 L HN 0.213 nan 8.230 nan 0.000 0.432 230 T N -0.813 113.761 114.554 0.034 0.000 2.746 230 T HA -0.208 4.116 4.350 -0.044 0.000 0.267 230 T C 1.827 176.546 174.700 0.032 0.000 1.039 230 T CA 1.668 63.791 62.100 0.037 0.000 1.142 230 T CB -0.208 68.682 68.868 0.036 0.000 0.866 230 T HN 0.477 nan 8.240 nan 0.000 0.444 231 Q N 0.090 119.901 119.800 0.018 0.000 2.077 231 Q HA -0.120 4.194 4.340 -0.044 0.000 0.206 231 Q C 2.343 178.351 176.000 0.013 0.000 0.989 231 Q CA 1.272 57.080 55.803 0.009 0.000 0.853 231 Q CB -0.362 28.371 28.738 -0.008 0.000 0.907 231 Q HN 0.305 nan 8.270 nan 0.000 0.418 232 L N 0.547 121.777 121.223 0.012 0.000 2.056 232 L HA -0.146 4.168 4.340 -0.044 0.000 0.207 232 L C 1.972 178.890 176.870 0.080 0.000 1.078 232 L CA 1.540 56.393 54.840 0.021 0.000 0.749 232 L CB -0.456 41.609 42.059 0.010 0.000 0.901 232 L HN 0.205 nan 8.230 nan 0.000 0.433 233 L N -0.468 120.807 121.223 0.087 0.000 2.083 233 L HA -0.221 4.093 4.340 -0.044 0.000 0.209 233 L C 2.342 179.263 176.870 0.085 0.000 1.083 233 L CA 1.164 56.065 54.840 0.101 0.000 0.752 233 L CB -0.740 41.366 42.059 0.078 0.000 0.899 233 L HN 0.400 nan 8.230 nan 0.000 0.433 234 N N 0.260 118.999 118.700 0.064 0.000 2.142 234 N HA -0.102 4.612 4.740 -0.044 0.000 0.186 234 N C 1.936 177.480 175.510 0.057 0.000 1.023 234 N CA 1.283 54.367 53.050 0.056 0.000 0.852 234 N CB -0.066 38.447 38.487 0.044 0.000 0.998 234 N HN 0.320 nan 8.380 nan 0.000 0.424 235 I N 1.359 121.960 120.570 0.052 0.000 2.226 235 I HA -0.238 3.906 4.170 -0.044 0.000 0.245 235 I C 2.404 178.567 176.117 0.077 0.000 1.100 235 I CA 1.014 62.343 61.300 0.049 0.000 1.374 235 I CB -0.295 37.720 38.000 0.025 0.000 1.057 235 I HN 0.044 nan 8.210 nan 0.000 0.413 236 A N -0.053 122.832 122.820 0.109 0.000 1.902 236 A HA -0.264 4.029 4.320 -0.044 0.000 0.217 236 A C 2.337 179.994 177.584 0.120 0.000 1.181 236 A CA 1.579 53.703 52.037 0.145 0.000 0.623 236 A CB -0.632 18.488 19.000 0.200 0.000 0.818 236 A HN 0.443 nan 8.150 nan 0.000 0.443 237 Q N -0.218 119.644 119.800 0.104 0.000 2.084 237 Q HA -0.241 4.072 4.340 -0.044 0.000 0.202 237 Q C 2.109 178.155 176.000 0.076 0.000 0.978 237 Q CA 2.197 58.055 55.803 0.091 0.000 0.844 237 Q CB -0.236 28.550 28.738 0.080 0.000 0.898 237 Q HN 0.828 nan 8.270 nan 0.000 0.426 238 Q N -0.135 119.706 119.800 0.068 0.000 2.046 238 Q HA -0.130 4.183 4.340 -0.044 0.000 0.200 238 Q C 1.812 177.846 176.000 0.057 0.000 0.975 238 Q CA 1.553 57.389 55.803 0.056 0.000 0.836 238 Q CB 0.087 28.853 28.738 0.046 0.000 0.896 238 Q HN 0.454 nan 8.270 nan 0.000 0.428 239 E N -0.118 120.122 120.200 0.066 0.000 2.385 239 E HA -0.053 4.270 4.350 -0.044 0.000 0.194 239 E C -0.000 176.642 176.600 0.071 0.000 1.013 239 E CA 0.018 56.458 56.400 0.066 0.000 0.866 239 E CB 0.458 30.201 29.700 0.071 0.000 0.832 239 E HN 0.133 nan 8.360 nan 0.000 0.500 240 Q N 0.421 120.270 119.800 0.081 0.000 2.494 240 Q HA -0.191 4.123 4.340 -0.044 0.000 0.272 240 Q C -0.796 175.251 176.000 0.077 0.000 1.145 240 Q CA 1.089 56.939 55.803 0.079 0.000 0.943 240 Q CB -2.727 26.049 28.738 0.063 0.000 1.338 240 Q HN 0.642 nan 8.270 nan 0.000 0.492 241 N N -1.010 117.747 118.700 0.095 0.000 2.493 241 N HA 0.409 5.122 4.740 -0.044 0.000 0.275 241 N C -0.449 175.109 175.510 0.079 0.000 1.186 241 N CA -0.701 52.403 53.050 0.090 0.000 0.978 241 N CB 1.067 39.628 38.487 0.123 0.000 1.184 241 N HN -0.000 nan 8.380 nan 0.000 0.487 242 E N 0.530 120.748 120.200 0.031 0.000 2.259 242 E HA 0.249 4.572 4.350 -0.044 0.000 0.281 242 E C -0.236 176.325 176.600 -0.065 0.000 1.037 242 E CA -0.412 55.971 56.400 -0.029 0.000 0.854 242 E CB 0.765 30.417 29.700 -0.080 0.000 1.051 242 E HN 0.562 nan 8.360 nan 0.000 0.409 243 I N -0.989 119.540 120.570 -0.068 0.000 3.206 243 I HA 0.572 4.716 4.170 -0.044 0.000 0.313 243 I C -0.704 175.336 176.117 -0.129 0.000 1.103 243 I CA -1.275 59.942 61.300 -0.138 0.000 0.985 243 I CB 1.919 39.914 38.000 -0.008 0.000 1.240 243 I HN 0.313 nan 8.210 nan 0.000 0.464 244 M N 3.003 122.558 119.600 -0.075 0.000 2.395 244 M HA 0.583 5.037 4.480 -0.044 0.000 0.307 244 M C -1.270 175.230 176.300 0.333 0.000 1.091 244 M CA -0.409 54.947 55.300 0.094 0.000 0.919 244 M CB 2.657 35.357 32.600 0.167 0.000 1.662 244 M HN 0.443 nan 8.290 nan 0.000 0.440 245 I N 2.721 123.547 120.570 0.426 0.000 2.468 245 I HA 0.426 4.570 4.170 -0.044 0.000 0.285 245 I C -1.378 175.072 176.117 0.554 0.000 1.039 245 I CA -0.302 61.284 61.300 0.476 0.000 1.074 245 I CB 1.486 39.685 38.000 0.332 0.000 1.228 245 I HN 0.591 nan 8.210 nan 0.000 0.436 246 F N 5.590 125.723 119.950 0.304 0.000 2.436 246 F HA 0.624 5.125 4.527 -0.043 0.000 0.340 246 F C -0.062 175.894 175.800 0.261 0.000 1.113 246 F CA -1.019 57.133 58.000 0.254 0.000 1.022 246 F CB 1.994 41.140 39.000 0.243 0.000 1.128 246 F HN 0.033 nan 8.300 nan 0.000 0.466 247 V N 2.685 122.811 119.914 0.354 0.000 2.569 247 V HA 0.744 4.837 4.120 -0.044 0.000 0.301 247 V C -0.099 176.106 176.094 0.185 0.000 1.044 247 V CA -0.606 61.870 62.300 0.293 0.000 0.874 247 V CB 1.598 33.641 31.823 0.367 0.000 1.002 247 V HN 0.907 nan 8.190 nan 0.000 0.424 248 G N 3.492 112.410 108.800 0.196 0.000 2.569 248 G HA2 0.774 4.708 3.960 -0.044 0.000 0.300 248 G HA3 0.774 4.708 3.960 -0.044 0.000 0.300 248 G C -1.112 173.877 174.900 0.149 0.000 1.269 248 G CA -0.687 44.512 45.100 0.164 0.000 0.959 248 G HN 0.800 nan 8.290 nan 0.000 0.478 249 N N -2.264 116.514 118.700 0.129 0.000 3.167 249 N HA 0.267 4.981 4.740 -0.044 0.000 0.323 249 N C 1.232 176.815 175.510 0.121 0.000 1.478 249 N CA -0.806 52.310 53.050 0.109 0.000 0.753 249 N CB 0.840 39.367 38.487 0.067 0.000 1.721 249 N HN 0.558 nan 8.380 nan 0.000 0.618 250 R N -1.910 118.651 120.500 0.103 0.000 2.200 250 R HA 0.044 4.358 4.340 -0.044 0.000 0.234 250 R C 0.854 177.257 176.300 0.172 0.000 1.127 250 R CA 1.758 57.936 56.100 0.128 0.000 0.989 250 R CB -0.655 29.701 30.300 0.095 0.000 0.869 250 R HN 0.625 nan 8.270 nan 0.000 0.459 251 G N -0.662 108.219 108.800 0.134 0.000 3.274 251 G HA2 0.159 4.093 3.960 -0.044 0.000 0.250 251 G HA3 0.159 4.093 3.960 -0.044 0.000 0.250 251 G C -0.744 174.402 174.900 0.410 0.000 1.024 251 G CA 0.063 45.318 45.100 0.258 0.000 0.840 251 G HN 0.310 nan 8.290 nan 0.000 0.522 252 C N 0.446 119.890 119.300 0.240 0.000 2.891 252 C HA 0.687 5.121 4.460 -0.044 0.000 0.342 252 C C -1.330 173.741 174.990 0.135 0.000 1.126 252 C CA -0.459 58.685 59.018 0.211 0.000 1.322 252 C CB 1.025 28.876 27.740 0.186 0.000 1.763 252 C HN 0.066 nan 8.230 nan 0.000 0.491 253 V N 5.311 125.283 119.914 0.096 0.000 2.531 253 V HA 0.540 4.633 4.120 -0.044 0.000 0.301 253 V C -0.409 175.657 176.094 -0.048 0.000 1.034 253 V CA -0.346 61.994 62.300 0.067 0.000 0.865 253 V CB 1.584 33.485 31.823 0.130 0.000 0.995 253 V HN 0.871 nan 8.190 nan 0.000 0.424 254 Q N 4.256 123.972 119.800 -0.139 0.000 2.316 254 Q HA 0.722 5.036 4.340 -0.044 0.000 0.264 254 Q C -1.498 174.177 176.000 -0.542 0.000 0.987 254 Q CA -0.560 55.043 55.803 -0.332 0.000 0.852 254 Q CB 1.816 30.349 28.738 -0.342 0.000 1.287 254 Q HN 0.773 nan 8.270 nan 0.000 0.448 255 I N 4.362 124.671 120.570 -0.434 0.000 2.418 255 I HA 0.341 4.485 4.170 -0.044 0.000 0.287 255 I C -0.836 175.210 176.117 -0.118 0.000 1.008 255 I CA -0.852 60.183 61.300 -0.442 0.000 1.104 255 I CB 1.229 38.782 38.000 -0.745 0.000 1.264 255 I HN 0.592 nan 8.210 nan 0.000 0.438 256 F N 5.828 125.730 119.950 -0.080 0.000 2.404 256 F HA 0.609 5.109 4.527 -0.044 0.000 0.339 256 F C -0.376 175.270 175.800 -0.257 0.000 1.105 256 F CA 0.077 57.925 58.000 -0.255 0.000 1.087 256 F CB 1.357 39.872 39.000 -0.809 0.000 1.143 256 F HN 0.324 nan 8.300 nan 0.000 0.491 257 T N 4.669 118.566 114.554 -1.095 0.000 2.881 257 T HA 0.763 5.087 4.350 -0.044 0.000 0.291 257 T C -0.260 173.662 174.700 -1.296 0.000 0.990 257 T CA -0.399 61.120 62.100 -0.969 0.000 0.976 257 T CB 1.142 69.732 68.868 -0.464 0.000 0.970 257 T HN 1.146 nan 8.240 nan 0.000 0.438 258 G N 2.178 110.297 108.800 -1.135 0.000 2.333 258 G HA2 0.431 4.365 3.960 -0.044 0.000 0.288 258 G HA3 0.431 4.365 3.960 -0.044 0.000 0.288 258 G C -1.650 173.205 174.900 -0.075 0.000 1.286 258 G CA -0.984 43.791 45.100 -0.543 0.000 0.865 258 G HN 0.636 nan 8.290 nan 0.000 0.506 259 M N 0.434 120.109 119.600 0.125 0.000 2.444 259 M HA 0.532 4.986 4.480 -0.044 0.000 0.319 259 M C -0.227 176.249 176.300 0.293 0.000 1.183 259 M CA -0.739 54.673 55.300 0.188 0.000 1.032 259 M CB 1.443 34.112 32.600 0.115 0.000 1.569 259 M HN 0.226 nan 8.290 nan 0.000 0.468 260 I N 1.970 122.671 120.570 0.218 0.000 2.304 260 I HA 0.149 4.293 4.170 -0.044 0.000 0.291 260 I C 0.709 176.907 176.117 0.134 0.000 1.018 260 I CA 0.206 61.612 61.300 0.177 0.000 1.260 260 I CB 0.698 38.788 38.000 0.150 0.000 1.390 260 I HN 0.837 nan 8.210 nan 0.000 0.475 261 E N 4.456 124.732 120.200 0.126 0.000 2.102 261 E HA 0.035 4.359 4.350 -0.044 0.000 0.190 261 E C 0.524 177.179 176.600 0.093 0.000 0.971 261 E CA 0.652 57.115 56.400 0.106 0.000 0.821 261 E CB 0.614 30.379 29.700 0.108 0.000 0.777 261 E HN 0.423 nan 8.360 nan 0.000 0.460 262 K N 0.602 121.059 120.400 0.095 0.000 2.543 262 K HA 0.348 4.642 4.320 -0.044 0.000 0.255 262 K C -1.911 174.737 176.600 0.081 0.000 0.934 262 K CA -0.406 55.944 56.287 0.105 0.000 0.810 262 K CB 2.256 34.844 32.500 0.147 0.000 1.315 262 K HN -0.169 nan 8.250 nan 0.000 0.433 263 V N 2.529 122.488 119.914 0.076 0.000 2.487 263 V HA 0.562 4.656 4.120 -0.044 0.000 0.298 263 V C -0.891 175.254 176.094 0.085 0.000 1.028 263 V CA -0.574 61.752 62.300 0.042 0.000 0.860 263 V CB 1.865 33.712 31.823 0.041 0.000 0.991 263 V HN 0.883 nan 8.190 nan 0.000 0.427 264 T N 6.568 121.176 114.554 0.089 0.000 3.071 264 T HA 0.477 4.801 4.350 -0.044 0.000 0.311 264 T C -2.954 171.840 174.700 0.156 0.000 1.042 264 T CA -0.967 61.228 62.100 0.158 0.000 1.028 264 T CB 2.622 71.664 68.868 0.290 0.000 1.068 264 T HN 0.475 nan 8.240 nan 0.000 0.451 265 P HA 0.273 nan 4.420 nan 0.000 0.279 265 P C -1.079 176.383 177.300 0.271 0.000 1.252 265 P CA -0.363 62.848 63.100 0.184 0.000 0.811 265 P CB 0.886 32.662 31.700 0.127 0.000 1.035 266 H N 2.500 121.687 119.070 0.194 0.000 3.275 266 H HA 0.087 4.617 4.556 -0.044 0.000 0.326 266 H C 0.234 175.706 175.328 0.241 0.000 1.096 266 H CA -0.088 56.071 56.048 0.184 0.000 1.579 266 H CB 0.709 30.566 29.762 0.158 0.000 1.834 266 H HN 0.510 nan 8.280 nan 0.000 0.510 267 Q N 2.072 121.766 119.800 -0.176 0.000 1.748 267 Q HA -0.265 4.049 4.340 -0.044 0.000 0.350 267 Q C 0.091 176.104 176.000 0.021 0.000 0.773 267 Q CA 1.863 57.599 55.803 -0.113 0.000 0.909 267 Q CB -1.082 27.551 28.738 -0.174 0.000 3.006 267 Q HN 0.674 nan 8.270 nan 0.000 0.690 268 D N -0.129 120.289 120.400 0.030 0.000 2.347 268 D HA 0.048 4.662 4.640 -0.044 0.000 0.213 268 D C 0.316 176.583 176.300 -0.055 0.000 0.985 268 D CA 0.500 54.465 54.000 -0.059 0.000 0.879 268 D CB -0.078 40.614 40.800 -0.180 0.000 0.919 268 D HN 0.147 nan 8.370 nan 0.000 0.526 269 W N 0.571 121.914 121.300 0.071 0.000 2.313 269 W HA 0.432 5.065 4.660 -0.044 0.000 0.328 269 W C 0.168 176.740 176.519 0.089 0.000 1.197 269 W CA -0.847 56.562 57.345 0.106 0.000 1.235 269 W CB 0.699 30.254 29.460 0.159 0.000 1.158 269 W HN -0.289 nan 8.180 nan 0.000 0.578 270 I N 3.631 124.397 120.570 0.325 0.000 2.465 270 I HA 0.384 4.528 4.170 -0.044 0.000 0.291 270 I C -0.992 175.187 176.117 0.104 0.000 1.014 270 I CA -0.983 60.423 61.300 0.177 0.000 1.093 270 I CB 0.711 38.775 38.000 0.106 0.000 1.267 270 I HN 0.370 nan 8.210 nan 0.000 0.431 271 N N 6.208 124.878 118.700 -0.050 0.000 2.238 271 N HA 0.513 5.227 4.740 -0.044 0.000 0.302 271 N C -1.462 173.735 175.510 -0.521 0.000 1.072 271 N CA -0.515 52.297 53.050 -0.396 0.000 0.792 271 N CB 2.701 40.773 38.487 -0.691 0.000 1.425 271 N HN 0.252 nan 8.380 nan 0.000 0.478 272 V N 2.258 121.772 119.914 -0.668 0.000 2.398 272 V HA 0.448 4.542 4.120 -0.044 0.000 0.286 272 V C -0.905 174.738 176.094 -0.751 0.000 1.026 272 V CA -0.509 61.478 62.300 -0.522 0.000 0.868 272 V CB 0.480 32.093 31.823 -0.350 0.000 0.982 272 V HN 0.481 nan 8.190 nan 0.000 0.443 273 F N 3.954 123.793 119.950 -0.185 0.000 2.359 273 F HA 0.530 5.031 4.527 -0.044 0.000 0.369 273 F C 0.394 176.135 175.800 -0.099 0.000 1.084 273 F CA -0.795 57.099 58.000 -0.176 0.000 1.096 273 F CB 0.779 39.711 39.000 -0.114 0.000 1.335 273 F HN 0.412 nan 8.300 nan 0.000 0.457 274 N N 1.001 119.729 118.700 0.048 0.000 2.459 274 N HA 0.187 4.901 4.740 -0.044 0.000 0.288 274 N C 1.086 176.651 175.510 0.093 0.000 1.186 274 N CA -0.626 52.485 53.050 0.102 0.000 0.917 274 N CB 0.979 39.572 38.487 0.176 0.000 1.219 274 N HN 0.561 nan 8.380 nan 0.000 0.525 275 Q N 0.341 120.200 119.800 0.097 0.000 2.124 275 Q HA -0.051 4.263 4.340 -0.044 0.000 0.202 275 Q C 0.301 176.352 176.000 0.085 0.000 0.977 275 Q CA 1.597 57.445 55.803 0.074 0.000 0.850 275 Q CB 0.233 29.011 28.738 0.066 0.000 0.901 275 Q HN 0.403 nan 8.270 nan 0.000 0.429 276 R N -1.459 119.121 120.500 0.133 0.000 2.508 276 R HA 0.242 4.556 4.340 -0.044 0.000 0.300 276 R C -0.897 175.546 176.300 0.239 0.000 0.970 276 R CA -0.235 55.959 56.100 0.157 0.000 1.102 276 R CB 0.953 31.347 30.300 0.156 0.000 1.246 276 R HN 0.084 nan 8.270 nan 0.000 0.539 277 F N 0.012 119.968 119.950 0.010 0.000 2.615 277 F HA 0.401 4.901 4.527 -0.044 0.000 0.312 277 F C -1.545 174.134 175.800 -0.202 0.000 1.119 277 F CA -0.467 57.475 58.000 -0.098 0.000 0.979 277 F CB 2.260 41.152 39.000 -0.179 0.000 1.266 277 F HN -0.276 nan 8.300 nan 0.000 0.444 278 T N 6.652 120.580 114.554 -1.042 0.000 2.881 278 T HA 0.567 4.891 4.350 -0.044 0.000 0.290 278 T C -1.752 172.060 174.700 -1.480 0.000 1.000 278 T CA -0.497 60.941 62.100 -1.103 0.000 0.978 278 T CB 1.668 70.191 68.868 -0.576 0.000 0.997 278 T HN 0.603 nan 8.240 nan 0.000 0.443 279 L N 3.852 124.243 121.223 -1.388 0.000 2.341 279 L HA 0.554 4.868 4.340 -0.044 0.000 0.278 279 L C -1.135 175.295 176.870 -0.734 0.000 1.005 279 L CA -0.377 53.939 54.840 -0.873 0.000 0.818 279 L CB 0.945 42.674 42.059 -0.549 0.000 1.259 279 L HN 0.659 nan 8.230 nan 0.000 0.418 280 H N 6.380 125.354 119.070 -0.161 0.000 2.646 280 H HA 0.501 5.031 4.556 -0.044 0.000 0.328 280 H C -1.227 174.312 175.328 0.352 0.000 0.998 280 H CA -0.517 55.553 56.048 0.037 0.000 1.225 280 H CB 2.226 31.922 29.762 -0.110 0.000 1.457 280 H HN 0.592 nan 8.280 nan 0.000 0.505 281 L N 4.231 125.767 121.223 0.522 0.000 2.410 281 L HA 0.442 4.756 4.340 -0.044 0.000 0.270 281 L C -0.551 176.460 176.870 0.234 0.000 0.983 281 L CA -0.834 54.222 54.840 0.360 0.000 0.822 281 L CB 1.606 43.781 42.059 0.192 0.000 1.285 281 L HN 0.530 nan 8.230 nan 0.000 0.409 282 I N 4.176 124.692 120.570 -0.090 0.000 2.293 282 I HA 0.062 4.206 4.170 -0.044 0.000 0.299 282 I C 1.263 177.308 176.117 -0.120 0.000 1.153 282 I CA 0.140 61.209 61.300 -0.386 0.000 1.302 282 I CB 0.576 38.212 38.000 -0.607 0.000 1.460 282 I HN 0.793 nan 8.210 nan 0.000 0.552 283 E N 3.239 123.407 120.200 -0.054 0.000 2.160 283 E HA -0.248 4.076 4.350 -0.044 0.000 0.195 283 E C 1.934 178.516 176.600 -0.030 0.000 0.991 283 E CA 1.919 58.313 56.400 -0.009 0.000 0.810 283 E CB 0.270 29.983 29.700 0.023 0.000 0.742 283 E HN 0.805 nan 8.360 nan 0.000 0.466 284 T N -2.032 112.488 114.554 -0.058 0.000 3.007 284 T HA -0.112 4.212 4.350 -0.044 0.000 0.270 284 T C 1.869 176.545 174.700 -0.040 0.000 1.107 284 T CA 1.406 63.478 62.100 -0.047 0.000 1.118 284 T CB -0.498 68.337 68.868 -0.056 0.000 0.889 284 T HN 0.218 nan 8.240 nan 0.000 0.506 285 T N -0.363 114.164 114.554 -0.044 0.000 3.081 285 T HA 0.326 4.649 4.350 -0.044 0.000 0.250 285 T C 0.771 175.402 174.700 -0.116 0.000 1.100 285 T CA -0.475 61.593 62.100 -0.052 0.000 1.038 285 T CB -0.797 68.095 68.868 0.040 0.000 0.962 285 T HN 0.485 nan 8.240 nan 0.000 0.516 286 I N 2.327 122.857 120.570 -0.066 0.000 2.576 286 I HA 0.219 4.363 4.170 -0.044 0.000 0.288 286 I C 1.581 177.688 176.117 -0.017 0.000 1.126 286 I CA -0.383 60.893 61.300 -0.040 0.000 1.362 286 I CB 0.459 38.455 38.000 -0.007 0.000 1.419 286 I HN 0.261 nan 8.210 nan 0.000 0.533 287 A N 6.032 128.851 122.820 -0.001 0.000 1.956 287 A HA 0.157 4.450 4.320 -0.044 0.000 0.212 287 A C 0.797 178.411 177.584 0.049 0.000 1.188 287 A CA 0.640 52.689 52.037 0.020 0.000 0.675 287 A CB 0.216 19.229 19.000 0.022 0.000 0.845 287 A HN 0.690 nan 8.150 nan 0.000 0.455 288 E N -0.293 119.984 120.200 0.127 0.000 2.272 288 E HA 0.544 4.868 4.350 -0.044 0.000 0.269 288 E C -1.600 175.134 176.600 0.225 0.000 0.877 288 E CA -0.455 56.031 56.400 0.142 0.000 0.755 288 E CB 2.097 31.952 29.700 0.258 0.000 1.192 288 E HN 0.122 nan 8.360 nan 0.000 0.422 289 S N 2.094 117.818 115.700 0.041 0.000 2.707 289 S HA 0.376 4.820 4.470 -0.044 0.000 0.312 289 S C -1.369 173.184 174.600 -0.079 0.000 1.116 289 S CA -0.771 57.465 58.200 0.061 0.000 1.078 289 S CB 0.443 63.634 63.200 -0.015 0.000 0.997 289 S HN 0.336 nan 8.310 nan 0.000 0.477 290 W N 3.292 124.623 121.300 0.052 0.000 2.573 290 W HA 0.575 5.209 4.660 -0.044 0.000 0.326 290 W C -0.417 175.911 176.519 -0.318 0.000 1.049 290 W CA -0.755 56.517 57.345 -0.122 0.000 1.220 290 W CB 0.768 30.197 29.460 -0.053 0.000 1.373 290 W HN 0.328 nan 8.180 nan 0.000 0.507 291 I N 3.566 123.924 120.570 -0.353 0.000 2.331 291 I HA 0.311 4.455 4.170 -0.044 0.000 0.292 291 I C 0.467 176.306 176.117 -0.464 0.000 0.998 291 I CA -0.444 60.532 61.300 -0.539 0.000 1.267 291 I CB 0.625 38.032 38.000 -0.988 0.000 1.386 291 I HN 0.407 nan 8.210 nan 0.000 0.476 292 T N 4.492 118.869 114.554 -0.294 0.000 2.893 292 T HA 0.741 5.065 4.350 -0.044 0.000 0.291 292 T C -0.402 174.317 174.700 0.032 0.000 1.028 292 T CA -1.000 60.997 62.100 -0.171 0.000 0.995 292 T CB 2.071 70.764 68.868 -0.292 0.000 1.051 292 T HN 0.570 nan 8.240 nan 0.000 0.470 293 R N 1.820 122.451 120.500 0.220 0.000 2.473 293 R HA 0.474 4.788 4.340 -0.044 0.000 0.303 293 R C -0.806 175.916 176.300 0.704 0.000 1.002 293 R CA -0.744 55.566 56.100 0.351 0.000 0.884 293 R CB 1.796 32.176 30.300 0.135 0.000 1.173 293 R HN 0.548 nan 8.270 nan 0.000 0.464 294 K N 3.721 124.406 120.400 0.475 0.000 2.307 294 K HA 0.380 4.674 4.320 -0.044 0.000 0.263 294 K C -2.534 174.099 176.600 0.054 0.000 0.973 294 K CA -2.190 54.233 56.287 0.227 0.000 0.846 294 K CB 1.917 34.262 32.500 -0.259 0.000 1.100 294 K HN 0.209 nan 8.250 nan 0.000 0.438 295 P HA 0.016 nan 4.420 nan 0.000 0.271 295 P C -0.427 176.697 177.300 -0.292 0.000 1.218 295 P CA -0.147 62.597 63.100 -0.593 0.000 0.780 295 P CB 0.869 32.198 31.700 -0.617 0.000 0.901 296 T N -2.225 112.172 114.554 -0.261 0.000 2.816 296 T HA 0.365 4.689 4.350 -0.044 0.000 0.299 296 T C 0.902 175.530 174.700 -0.121 0.000 1.230 296 T CA -0.900 61.112 62.100 -0.147 0.000 1.007 296 T CB 1.258 70.070 68.868 -0.094 0.000 1.289 296 T HN 0.110 nan 8.240 nan 0.000 0.508 297 K N 0.046 120.400 120.400 -0.078 0.000 2.228 297 K HA -0.119 4.174 4.320 -0.044 0.000 0.205 297 K C 0.591 177.166 176.600 -0.043 0.000 1.045 297 K CA 1.951 58.205 56.287 -0.055 0.000 0.931 297 K CB -0.076 32.401 32.500 -0.039 0.000 0.727 297 K HN 0.535 nan 8.250 nan 0.000 0.458 298 D N -0.568 119.808 120.400 -0.041 0.000 2.424 298 D HA 0.167 4.781 4.640 -0.044 0.000 0.220 298 D C 0.506 176.803 176.300 -0.005 0.000 1.150 298 D CA 0.463 54.453 54.000 -0.018 0.000 0.831 298 D CB 0.830 41.622 40.800 -0.012 0.000 0.981 298 D HN 0.301 nan 8.370 nan 0.000 0.500 299 G N 0.559 109.339 108.800 -0.033 0.000 2.525 299 G HA2 -0.163 3.771 3.960 -0.044 0.000 0.685 299 G HA3 -0.163 3.771 3.960 -0.044 0.000 0.685 299 G C -0.832 174.055 174.900 -0.021 0.000 1.290 299 G CA -1.194 43.907 45.100 0.000 0.000 0.915 299 G HN 0.061 nan 8.290 nan 0.000 0.548 300 F N -0.409 119.580 119.950 0.064 0.000 2.529 300 F HA 0.440 4.941 4.527 -0.044 0.000 0.365 300 F C 1.243 177.095 175.800 0.086 0.000 1.102 300 F CA 0.146 58.195 58.000 0.081 0.000 1.271 300 F CB 1.321 40.379 39.000 0.097 0.000 1.120 300 F HN 0.264 nan 8.300 nan 0.000 0.579 301 V N 3.265 123.336 119.914 0.261 0.000 2.370 301 V HA 0.310 4.403 4.120 -0.044 0.000 0.283 301 V C -0.161 176.088 176.094 0.258 0.000 1.023 301 V CA -0.643 61.783 62.300 0.210 0.000 0.857 301 V CB 1.659 33.542 31.823 0.100 0.000 0.985 301 V HN 0.746 nan 8.190 nan 0.000 0.443 302 T N 4.026 118.769 114.554 0.315 0.000 2.795 302 T HA 0.589 4.913 4.350 -0.044 0.000 0.282 302 T C -0.006 174.905 174.700 0.352 0.000 0.980 302 T CA -0.439 61.842 62.100 0.300 0.000 1.012 302 T CB 1.317 70.359 68.868 0.290 0.000 0.936 302 T HN 0.847 nan 8.240 nan 0.000 0.457 303 S N 2.681 118.431 115.700 0.083 0.000 2.599 303 S HA 0.764 5.208 4.470 -0.044 0.000 0.287 303 S C -1.191 173.333 174.600 -0.127 0.000 1.105 303 S CA -1.036 57.075 58.200 -0.148 0.000 0.899 303 S CB 1.531 64.379 63.200 -0.588 0.000 1.100 303 S HN 0.532 nan 8.310 nan 0.000 0.482 304 L N 1.589 122.748 121.223 -0.106 0.000 2.298 304 L HA 0.620 4.934 4.340 -0.044 0.000 0.284 304 L C -0.794 176.027 176.870 -0.082 0.000 1.013 304 L CA -0.010 54.787 54.840 -0.071 0.000 0.824 304 L CB 1.003 43.059 42.059 -0.005 0.000 1.221 304 L HN 0.844 nan 8.230 nan 0.000 0.418 305 E N 6.298 126.501 120.200 0.006 0.000 2.187 305 E HA 0.484 4.808 4.350 -0.044 0.000 0.268 305 E C -1.342 175.296 176.600 0.064 0.000 0.896 305 E CA -0.694 55.719 56.400 0.022 0.000 0.766 305 E CB 2.284 32.104 29.700 0.200 0.000 1.142 305 E HN 0.544 nan 8.360 nan 0.000 0.408 306 L N 3.273 124.388 121.223 -0.181 0.000 2.322 306 L HA 0.569 4.883 4.340 -0.044 0.000 0.281 306 L C -0.801 175.851 176.870 -0.364 0.000 1.014 306 L CA -0.758 54.020 54.840 -0.104 0.000 0.815 306 L CB 0.641 42.677 42.059 -0.037 0.000 1.247 306 L HN 0.459 nan 8.230 nan 0.000 0.421 307 F N 0.968 120.982 119.950 0.106 0.000 2.540 307 F HA 0.712 5.213 4.527 -0.044 0.000 0.317 307 F C 0.530 176.289 175.800 -0.069 0.000 1.104 307 F CA -0.733 57.299 58.000 0.053 0.000 0.913 307 F CB 1.844 40.924 39.000 0.134 0.000 1.170 307 F HN 0.491 nan 8.300 nan 0.000 0.450 308 A N 1.312 124.100 122.820 -0.054 0.000 2.259 308 A HA 0.651 4.945 4.320 -0.044 0.000 0.278 308 A C 1.326 178.876 177.584 -0.057 0.000 1.107 308 A CA 0.154 52.029 52.037 -0.269 0.000 0.828 308 A CB -0.008 18.462 19.000 -0.882 0.000 1.111 308 A HN 1.040 nan 8.150 nan 0.000 0.498 309 A N -0.009 122.773 122.820 -0.064 0.000 1.978 309 A HA -0.169 4.125 4.320 -0.044 0.000 0.220 309 A C 1.397 179.005 177.584 0.041 0.000 1.170 309 A CA 2.214 54.257 52.037 0.011 0.000 0.636 309 A CB -0.677 18.333 19.000 0.016 0.000 0.810 309 A HN 0.888 nan 8.150 nan 0.000 0.448 310 D N -2.324 118.109 120.400 0.055 0.000 2.328 310 D HA 0.275 4.889 4.640 -0.044 0.000 0.226 310 D C 1.128 177.485 176.300 0.095 0.000 1.066 310 D CA 0.953 55.003 54.000 0.083 0.000 0.861 310 D CB -0.520 40.349 40.800 0.115 0.000 0.912 310 D HN 0.826 nan 8.370 nan 0.000 0.521 311 G N -0.277 108.588 108.800 0.108 0.000 2.175 311 G HA2 -0.265 3.669 3.960 -0.044 0.000 0.244 311 G HA3 -0.265 3.669 3.960 -0.044 0.000 0.244 311 G C 0.420 175.474 174.900 0.256 0.000 0.982 311 G CA 0.187 45.384 45.100 0.161 0.000 0.641 311 G HN 0.441 nan 8.290 nan 0.000 0.527 312 T N 1.770 116.438 114.554 0.190 0.000 2.908 312 T HA 0.324 4.647 4.350 -0.044 0.000 0.301 312 T C 0.626 175.424 174.700 0.163 0.000 1.019 312 T CA 0.487 62.709 62.100 0.203 0.000 1.152 312 T CB 0.784 69.831 68.868 0.298 0.000 0.966 312 T HN 0.445 nan 8.240 nan 0.000 0.540 313 Q N 2.773 122.654 119.800 0.136 0.000 2.324 313 Q HA 0.220 4.534 4.340 -0.044 0.000 0.257 313 Q C 0.956 176.964 176.000 0.014 0.000 1.080 313 Q CA -0.230 55.541 55.803 -0.053 0.000 0.907 313 Q CB 0.430 29.177 28.738 0.016 0.000 1.274 313 Q HN 0.674 nan 8.270 nan 0.000 0.434 314 I N 1.183 121.719 120.570 -0.057 0.000 2.206 314 I HA -0.026 4.118 4.170 -0.044 0.000 0.239 314 I C 0.780 176.957 176.117 0.099 0.000 1.078 314 I CA 0.618 61.957 61.300 0.065 0.000 1.367 314 I CB 0.184 38.190 38.000 0.011 0.000 1.078 314 I HN 0.592 nan 8.210 nan 0.000 0.413 315 A N -0.254 122.587 122.820 0.035 0.000 2.583 315 A HA 0.700 4.994 4.320 -0.044 0.000 0.292 315 A C -1.698 175.914 177.584 0.047 0.000 1.045 315 A CA -0.611 51.495 52.037 0.115 0.000 0.672 315 A CB 1.241 20.342 19.000 0.168 0.000 1.283 315 A HN 0.128 nan 8.150 nan 0.000 0.419 316 Q N -0.323 119.548 119.800 0.118 0.000 2.372 316 Q HA 0.780 5.093 4.340 -0.044 0.000 0.273 316 Q C -1.503 174.519 176.000 0.038 0.000 1.078 316 Q CA -0.344 55.447 55.803 -0.019 0.000 0.806 316 Q CB 2.291 30.966 28.738 -0.105 0.000 1.332 316 Q HN 0.555 nan 8.270 nan 0.000 0.435 317 L N 2.215 123.362 121.223 -0.127 0.000 2.362 317 L HA 0.660 4.974 4.340 -0.044 0.000 0.271 317 L C -1.244 175.449 176.870 -0.296 0.000 1.002 317 L CA -0.429 54.417 54.840 0.011 0.000 0.818 317 L CB 1.106 43.306 42.059 0.235 0.000 1.298 317 L HN 0.609 nan 8.230 nan 0.000 0.420 318 Y N -0.294 119.883 120.300 -0.205 0.000 2.615 318 Y HA 0.707 5.231 4.550 -0.044 0.000 0.341 318 Y C 0.616 175.731 175.900 -1.308 0.000 1.089 318 Y CA -1.247 56.534 58.100 -0.532 0.000 1.049 318 Y CB 1.806 40.083 38.460 -0.306 0.000 1.296 318 Y HN 0.602 nan 8.280 nan 0.000 0.470 319 G N 0.710 108.563 108.800 -1.577 0.000 2.476 319 G HA2 0.252 4.186 3.960 -0.044 0.000 0.269 319 G HA3 0.252 4.186 3.960 -0.044 0.000 0.269 319 G C -0.859 173.755 174.900 -0.476 0.000 1.195 319 G CA -0.513 43.849 45.100 -1.230 0.000 0.843 319 G HN 0.452 nan 8.290 nan 0.000 0.545 320 Q N 0.295 119.915 119.800 -0.299 0.000 2.349 320 Q HA 0.143 4.457 4.340 -0.044 0.000 0.287 320 Q C -0.073 175.844 176.000 -0.138 0.000 1.044 320 Q CA 0.685 56.376 55.803 -0.188 0.000 0.918 320 Q CB 0.504 29.153 28.738 -0.147 0.000 1.242 320 Q HN 0.658 nan 8.270 nan 0.000 0.405 321 R N 1.349 121.779 120.500 -0.115 0.000 2.633 321 R HA 0.291 4.604 4.340 -0.044 0.000 0.255 321 R C -1.295 174.962 176.300 -0.072 0.000 1.106 321 R CA -0.156 55.895 56.100 -0.081 0.000 0.959 321 R CB 1.145 31.399 30.300 -0.075 0.000 1.259 321 R HN 0.832 nan 8.270 nan 0.000 0.453 322 T N -0.409 114.113 114.554 -0.054 0.000 2.940 322 T HA 0.398 4.721 4.350 -0.044 0.000 0.288 322 T C -0.233 174.445 174.700 -0.036 0.000 1.045 322 T CA -0.907 61.164 62.100 -0.048 0.000 1.018 322 T CB 1.679 70.519 68.868 -0.047 0.000 1.151 322 T HN 0.455 nan 8.240 nan 0.000 0.529 323 E N 0.028 120.208 120.200 -0.033 0.000 2.415 323 E HA 0.423 4.747 4.350 -0.044 0.000 0.263 323 E C 1.436 178.021 176.600 -0.025 0.000 0.995 323 E CA 1.556 57.939 56.400 -0.028 0.000 0.915 323 E CB -0.183 29.499 29.700 -0.029 0.000 0.951 323 E HN 1.197 nan 8.360 nan 0.000 0.449 324 G N 3.245 112.033 108.800 -0.021 0.000 2.176 324 G HA2 -0.230 3.704 3.960 -0.044 0.000 0.253 324 G HA3 -0.230 3.704 3.960 -0.044 0.000 0.253 324 G C -0.020 174.873 174.900 -0.012 0.000 0.979 324 G CA 0.205 45.295 45.100 -0.017 0.000 0.641 324 G HN 0.444 nan 8.290 nan 0.000 0.530 325 Q N 0.194 119.986 119.800 -0.012 0.000 2.348 325 Q HA 0.565 4.879 4.340 -0.044 0.000 0.271 325 Q C -2.472 173.529 176.000 0.002 0.000 1.067 325 Q CA -1.673 54.127 55.803 -0.005 0.000 0.839 325 Q CB 2.942 31.674 28.738 -0.010 0.000 1.354 325 Q HN 0.311 nan 8.270 nan 0.000 0.447 326 P HA 0.110 nan 4.420 nan 0.000 0.278 326 P C -0.710 176.614 177.300 0.040 0.000 1.266 326 P CA -0.410 62.711 63.100 0.035 0.000 0.807 326 P CB 0.737 32.467 31.700 0.050 0.000 1.094 327 E N 0.268 120.510 120.200 0.069 0.000 2.390 327 E HA 0.099 4.423 4.350 -0.044 0.000 0.261 327 E C -0.485 176.182 176.600 0.111 0.000 1.076 327 E CA -0.593 55.856 56.400 0.082 0.000 0.905 327 E CB 0.219 30.006 29.700 0.145 0.000 0.984 327 E HN 0.296 nan 8.360 nan 0.000 0.427 328 Q N 1.322 121.191 119.800 0.115 0.000 2.364 328 Q HA 0.032 4.345 4.340 -0.044 0.000 0.267 328 Q C 0.745 176.848 176.000 0.173 0.000 0.999 328 Q CA 0.314 56.194 55.803 0.127 0.000 0.886 328 Q CB 0.935 29.744 28.738 0.118 0.000 1.243 328 Q HN 0.631 nan 8.270 nan 0.000 0.415 329 T N 1.384 116.011 114.554 0.123 0.000 2.788 329 T HA -0.251 4.073 4.350 -0.044 0.000 0.268 329 T C 1.612 176.379 174.700 0.111 0.000 1.044 329 T CA 1.493 63.657 62.100 0.106 0.000 1.139 329 T CB -0.054 68.856 68.868 0.070 0.000 0.867 329 T HN 0.628 nan 8.240 nan 0.000 0.454 330 Q N -0.298 119.575 119.800 0.121 0.000 2.077 330 Q HA -0.191 4.123 4.340 -0.044 0.000 0.206 330 Q C 2.129 178.228 176.000 0.166 0.000 0.989 330 Q CA 1.812 57.688 55.803 0.121 0.000 0.853 330 Q CB -0.259 28.554 28.738 0.125 0.000 0.907 330 Q HN 0.760 nan 8.270 nan 0.000 0.418 331 W N 1.142 122.463 121.300 0.035 0.000 2.355 331 W HA -0.217 4.417 4.660 -0.043 0.000 0.309 331 W C 1.718 178.257 176.519 0.034 0.000 1.206 331 W CA 1.519 58.887 57.345 0.038 0.000 1.284 331 W CB -0.153 29.336 29.460 0.048 0.000 1.145 331 W HN 0.175 nan 8.180 nan 0.000 0.502 332 R N 0.265 120.789 120.500 0.040 0.000 2.091 332 R HA -0.197 4.117 4.340 -0.044 0.000 0.238 332 R C 1.660 177.883 176.300 -0.127 0.000 1.136 332 R CA 2.128 58.178 56.100 -0.084 0.000 0.959 332 R CB -0.753 29.571 30.300 0.041 0.000 0.856 332 R HN 0.095 nan 8.270 nan 0.000 0.437 333 D N 0.528 120.892 120.400 -0.060 0.000 2.144 333 D HA -0.149 4.465 4.640 -0.044 0.000 0.199 333 D C 2.030 178.268 176.300 -0.103 0.000 0.984 333 D CA 1.210 55.176 54.000 -0.058 0.000 0.834 333 D CB -0.106 40.686 40.800 -0.014 0.000 0.955 333 D HN 0.323 nan 8.370 nan 0.000 0.465 334 Q N -0.218 119.492 119.800 -0.149 0.000 2.046 334 Q HA -0.066 4.248 4.340 -0.044 0.000 0.200 334 Q C 2.175 178.006 176.000 -0.281 0.000 0.975 334 Q CA 0.603 56.294 55.803 -0.187 0.000 0.836 334 Q CB 0.076 28.709 28.738 -0.175 0.000 0.896 334 Q HN 0.280 nan 8.270 nan 0.000 0.428 335 I N 1.042 121.336 120.570 -0.461 0.000 2.264 335 I HA -0.248 3.896 4.170 -0.044 0.000 0.248 335 I C 2.295 178.298 176.117 -0.190 0.000 1.111 335 I CA 1.356 62.410 61.300 -0.410 0.000 1.382 335 I CB -1.366 36.318 38.000 -0.528 0.000 1.060 335 I HN 0.145 nan 8.210 nan 0.000 0.418 336 A N 0.615 123.347 122.820 -0.147 0.000 2.067 336 A HA -0.160 4.134 4.320 -0.044 0.000 0.219 336 A C 2.349 179.890 177.584 -0.073 0.000 1.158 336 A CA 1.011 52.998 52.037 -0.084 0.000 0.661 336 A CB -0.549 18.407 19.000 -0.075 0.000 0.801 336 A HN 0.348 nan 8.150 nan 0.000 0.452 337 R N -0.702 119.748 120.500 -0.085 0.000 2.307 337 R HA 0.203 4.517 4.340 -0.044 0.000 0.199 337 R C -0.081 176.184 176.300 -0.059 0.000 1.000 337 R CA -0.066 55.995 56.100 -0.065 0.000 1.023 337 R CB -0.273 29.990 30.300 -0.061 0.000 0.908 337 R HN 0.436 nan 8.270 nan 0.000 0.473 338 L N 1.522 122.706 121.223 -0.066 0.000 2.436 338 L HA 0.103 4.417 4.340 -0.044 0.000 0.265 338 L C 0.142 176.997 176.870 -0.026 0.000 1.168 338 L CA -0.451 54.359 54.840 -0.049 0.000 0.815 338 L CB 0.351 42.372 42.059 -0.063 0.000 1.109 338 L HN 0.081 nan 8.230 nan 0.000 0.462 339 N N 1.627 120.311 118.700 -0.026 0.000 2.472 339 N HA 0.061 4.775 4.740 -0.044 0.000 0.277 339 N C 0.474 175.975 175.510 -0.015 0.000 1.081 339 N CA -0.243 52.791 53.050 -0.026 0.000 0.973 339 N CB 1.084 39.553 38.487 -0.031 0.000 1.105 339 N HN 0.466 nan 8.380 nan 0.000 0.470 340 N N 1.493 120.181 118.700 -0.019 0.000 2.585 340 N HA -0.117 4.596 4.740 -0.044 0.000 0.188 340 N C 0.274 175.767 175.510 -0.029 0.000 1.102 340 N CA 0.642 53.687 53.050 -0.009 0.000 0.920 340 N CB -0.181 38.264 38.487 -0.069 0.000 0.963 340 N HN 0.643 nan 8.380 nan 0.000 0.447 341 K N 0.000 120.371 120.400 -0.048 0.000 2.780 341 K HA 0.000 4.294 4.320 -0.044 0.000 0.191 341 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 341 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543