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 2ai2_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYQD TAKWLLSHTE QRPQVAVICG SGLGGLVNKL TQAQTFDYSE DATA SEQUENCE IPNFPESXXX XXXGRLVFGI LNGRACVMMQ GRFHMYEGYP FWKVTFPVRV DATA SEQUENCE FRLLGVETLV VTNAAGGLNP NFEVGDIMLI RDHINLPGFS GENPLRGPNE DATA SEQUENCE ERFGVRFPAM SDAYDRDMRQ KAHSTWKQMG EQRELQEGTY VMLGGPNFET DATA SEQUENCE VAECRLLRNL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESQ DATA SEQUENCE GKANHEEVLE AGKQAAQKLE QFVSLLMASI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.927 175.510 -0.971 0.000 1.280 3 N CA 0.000 52.671 53.050 -0.631 0.000 0.885 3 N CB 0.000 38.407 38.487 -0.134 0.000 1.341 4 G N 0.992 108.611 108.800 -1.968 0.000 2.603 4 G HA2 0.034 3.994 3.960 0.000 0.000 0.214 4 G HA3 0.034 3.994 3.960 0.000 0.000 0.214 4 G C -0.084 174.316 174.900 -0.832 0.000 1.140 4 G CA 0.671 44.818 45.100 -1.588 0.000 0.800 4 G HN 0.458 nan 8.290 nan 0.000 0.533 5 Y N 1.675 121.693 120.300 -0.469 0.000 2.299 5 Y HA 0.422 4.972 4.550 0.000 0.000 0.326 5 Y C 1.200 177.025 175.900 -0.126 0.000 1.164 5 Y CA -0.896 57.041 58.100 -0.272 0.000 1.234 5 Y CB 1.068 39.312 38.460 -0.361 0.000 1.219 5 Y HN -0.010 nan 8.280 nan 0.000 0.497 6 T N -1.116 113.497 114.554 0.098 0.000 2.902 6 T HA 0.087 4.437 4.350 0.000 0.000 0.280 6 T C 0.781 175.672 174.700 0.318 0.000 0.992 6 T CA -0.487 61.715 62.100 0.169 0.000 1.015 6 T CB 0.579 69.512 68.868 0.109 0.000 1.044 6 T HN 0.655 nan 8.240 nan 0.000 0.520 7 Y N 1.269 121.738 120.300 0.281 0.000 2.165 7 Y HA -0.093 4.457 4.550 0.000 0.000 0.286 7 Y C 2.274 178.353 175.900 0.297 0.000 1.155 7 Y CA 2.014 60.338 58.100 0.374 0.000 1.164 7 Y CB -0.492 38.044 38.460 0.126 0.000 0.978 7 Y HN 0.776 nan 8.280 nan 0.000 0.513 8 E N 0.281 120.601 120.200 0.200 0.000 2.160 8 E HA -0.190 4.160 4.350 0.000 0.000 0.195 8 E C 1.839 178.467 176.600 0.046 0.000 0.991 8 E CA 1.499 57.951 56.400 0.086 0.000 0.810 8 E CB -0.387 29.375 29.700 0.104 0.000 0.742 8 E HN 0.525 nan 8.360 nan 0.000 0.466 9 D N -0.476 119.951 120.400 0.045 0.000 2.117 9 D HA -0.166 4.474 4.640 0.000 0.000 0.197 9 D C 1.787 178.093 176.300 0.010 0.000 0.987 9 D CA 1.051 55.056 54.000 0.008 0.000 0.829 9 D CB -0.316 40.477 40.800 -0.011 0.000 0.961 9 D HN 0.297 nan 8.370 nan 0.000 0.460 10 Y N 1.210 121.533 120.300 0.038 0.000 2.145 10 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 10 Y C 3.209 179.034 175.900 -0.125 0.000 1.145 10 Y CA 1.853 59.892 58.100 -0.102 0.000 1.148 10 Y CB -1.121 37.269 38.460 -0.118 0.000 0.981 10 Y HN 0.050 nan 8.280 nan 0.000 0.507 11 Q N 0.663 120.452 119.800 -0.018 0.000 2.084 11 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 11 Q C 1.734 177.758 176.000 0.041 0.000 0.978 11 Q CA 2.013 57.788 55.803 -0.047 0.000 0.844 11 Q CB -1.042 27.628 28.738 -0.114 0.000 0.898 11 Q HN 0.507 nan 8.270 nan 0.000 0.426 12 D N -0.223 120.213 120.400 0.061 0.000 2.123 12 D HA -0.098 4.542 4.640 0.000 0.000 0.196 12 D C 1.981 178.370 176.300 0.149 0.000 0.992 12 D CA 1.977 56.036 54.000 0.099 0.000 0.833 12 D CB -0.444 40.407 40.800 0.084 0.000 0.954 12 D HN 0.548 nan 8.370 nan 0.000 0.455 13 T N 0.358 115.000 114.554 0.146 0.000 2.777 13 T HA -0.061 4.289 4.350 0.000 0.000 0.266 13 T C 1.988 176.814 174.700 0.211 0.000 1.040 13 T CA 1.351 63.565 62.100 0.190 0.000 1.141 13 T CB -0.249 68.765 68.868 0.242 0.000 0.868 13 T HN 0.185 nan 8.240 nan 0.000 0.444 14 A N 1.436 124.344 122.820 0.147 0.000 1.902 14 A HA -0.099 4.221 4.320 0.000 0.000 0.217 14 A C 2.246 179.921 177.584 0.151 0.000 1.181 14 A CA 1.627 53.752 52.037 0.146 0.000 0.623 14 A CB -0.411 18.645 19.000 0.094 0.000 0.818 14 A HN 0.253 nan 8.150 nan 0.000 0.443 15 K N -1.237 119.248 120.400 0.141 0.000 2.057 15 K HA -0.159 4.161 4.320 0.000 0.000 0.207 15 K C 1.525 178.222 176.600 0.162 0.000 1.049 15 K CA 1.437 57.797 56.287 0.122 0.000 0.931 15 K CB -0.517 32.049 32.500 0.110 0.000 0.714 15 K HN 0.708 nan 8.250 nan 0.000 0.440 16 W N 0.699 122.026 121.300 0.045 0.000 2.355 16 W HA -0.158 4.502 4.660 0.000 0.000 0.309 16 W C 1.391 177.941 176.519 0.052 0.000 1.206 16 W CA 1.503 58.884 57.345 0.060 0.000 1.284 16 W CB -0.163 29.270 29.460 -0.045 0.000 1.145 16 W HN 0.003 nan 8.180 nan 0.000 0.502 17 L N -0.014 121.377 121.223 0.279 0.000 2.046 17 L HA -0.245 4.095 4.340 0.000 0.000 0.208 17 L C 2.460 179.275 176.870 -0.091 0.000 1.077 17 L CA 1.184 56.050 54.840 0.043 0.000 0.747 17 L CB -0.982 41.196 42.059 0.198 0.000 0.896 17 L HN 0.046 nan 8.230 nan 0.000 0.432 18 L N -0.497 120.718 121.223 -0.012 0.000 2.131 18 L HA -0.171 4.169 4.340 0.000 0.000 0.210 18 L C 2.647 179.450 176.870 -0.111 0.000 1.092 18 L CA 1.448 56.259 54.840 -0.048 0.000 0.759 18 L CB -0.490 41.570 42.059 0.002 0.000 0.903 18 L HN 0.390 nan 8.230 nan 0.000 0.435 19 S N -2.533 113.079 115.700 -0.147 0.000 2.558 19 S HA -0.068 4.402 4.470 0.000 0.000 0.217 19 S C 1.341 175.646 174.600 -0.493 0.000 0.975 19 S CA 0.170 58.206 58.200 -0.272 0.000 0.912 19 S CB -0.279 62.752 63.200 -0.282 0.000 0.776 19 S HN 0.473 nan 8.310 nan 0.000 0.526 20 H N 0.437 119.252 119.070 -0.424 0.000 2.652 20 H HA 0.441 4.997 4.556 0.000 0.000 0.274 20 H C 0.272 175.545 175.328 -0.092 0.000 1.021 20 H CA 0.562 56.388 56.048 -0.370 0.000 1.187 20 H CB 0.932 30.231 29.762 -0.771 0.000 1.505 20 H HN 0.398 nan 8.280 nan 0.000 0.530 21 T N -0.319 114.190 114.554 -0.075 0.000 2.923 21 T HA 0.088 4.439 4.350 0.000 0.000 0.311 21 T C 0.370 174.989 174.700 -0.135 0.000 1.183 21 T CA -0.728 61.315 62.100 -0.095 0.000 1.020 21 T CB 1.453 70.198 68.868 -0.204 0.000 1.165 21 T HN 0.326 nan 8.240 nan 0.000 0.482 22 E N 2.602 122.742 120.200 -0.100 0.000 2.442 22 E HA 0.044 4.394 4.350 0.000 0.000 0.195 22 E C 0.019 176.586 176.600 -0.054 0.000 1.030 22 E CA 0.102 56.459 56.400 -0.072 0.000 0.869 22 E CB 0.180 29.849 29.700 -0.051 0.000 0.857 22 E HN 0.539 nan 8.360 nan 0.000 0.505 23 Q N 1.409 121.165 119.800 -0.073 0.000 2.330 23 Q HA 0.132 4.472 4.340 0.000 0.000 0.279 23 Q C -0.130 175.894 176.000 0.040 0.000 1.024 23 Q CA 0.404 56.209 55.803 0.003 0.000 0.900 23 Q CB 0.784 29.564 28.738 0.069 0.000 1.221 23 Q HN 0.083 nan 8.270 nan 0.000 0.396 24 R N 3.225 123.780 120.500 0.092 0.000 2.513 24 R HA 0.326 4.666 4.340 0.000 0.000 0.283 24 R C -2.330 174.043 176.300 0.122 0.000 1.535 24 R CA -1.734 54.429 56.100 0.105 0.000 1.315 24 R CB 0.902 31.236 30.300 0.057 0.000 1.163 24 R HN 0.468 nan 8.270 nan 0.000 0.573 25 P HA 0.113 nan 4.420 nan 0.000 0.271 25 P C -0.127 177.201 177.300 0.046 0.000 1.218 25 P CA -0.129 63.030 63.100 0.099 0.000 0.780 25 P CB 1.309 33.055 31.700 0.077 0.000 0.901 26 Q N 0.492 120.299 119.800 0.011 0.000 2.316 26 Q HA 0.216 4.556 4.340 0.000 0.000 0.235 26 Q C 0.198 176.183 176.000 -0.024 0.000 0.863 26 Q CA 0.384 56.188 55.803 0.002 0.000 0.939 26 Q CB 0.663 29.402 28.738 0.002 0.000 1.108 26 Q HN 0.287 nan 8.270 nan 0.000 0.522 27 V N 0.651 120.532 119.914 -0.054 0.000 2.735 27 V HA 0.814 4.934 4.120 0.000 0.000 0.310 27 V C -0.836 175.159 176.094 -0.165 0.000 1.061 27 V CA -1.108 61.144 62.300 -0.081 0.000 0.913 27 V CB 1.853 33.638 31.823 -0.064 0.000 1.005 27 V HN 0.106 nan 8.190 nan 0.000 0.428 28 A N 3.631 126.333 122.820 -0.197 0.000 2.342 28 A HA 0.916 5.236 4.320 0.000 0.000 0.323 28 A C -1.073 176.387 177.584 -0.207 0.000 1.125 28 A CA -0.592 51.224 52.037 -0.369 0.000 0.785 28 A CB 1.773 20.426 19.000 -0.578 0.000 1.221 28 A HN 0.725 nan 8.150 nan 0.000 0.463 29 V N 3.514 123.304 119.914 -0.208 0.000 2.483 29 V HA 0.362 4.482 4.120 0.000 0.000 0.297 29 V C -0.494 175.556 176.094 -0.073 0.000 1.027 29 V CA -0.162 62.081 62.300 -0.095 0.000 0.855 29 V CB 1.499 33.286 31.823 -0.060 0.000 0.995 29 V HN 0.760 nan 8.190 nan 0.000 0.424 30 I N 3.934 124.478 120.570 -0.044 0.000 2.306 30 I HA 0.276 4.446 4.170 0.000 0.000 0.288 30 I C -0.086 175.995 176.117 -0.060 0.000 1.036 30 I CA -0.188 61.096 61.300 -0.028 0.000 1.221 30 I CB 1.010 38.995 38.000 -0.026 0.000 1.385 30 I HN 0.548 nan 8.210 nan 0.000 0.472 31 C N 6.126 125.405 119.300 -0.035 0.000 2.540 31 C HA 0.402 4.862 4.460 0.000 0.000 0.377 31 C C 1.358 176.333 174.990 -0.026 0.000 1.274 31 C CA -0.497 58.504 59.018 -0.028 0.000 1.718 31 C CB -0.860 26.881 27.740 0.003 0.000 2.391 31 C HN 0.926 nan 8.230 nan 0.000 0.565 32 G N 2.785 111.556 108.800 -0.048 0.000 2.510 32 G HA2 0.412 4.373 3.960 0.000 0.000 0.280 32 G HA3 0.412 4.373 3.960 0.000 0.000 0.280 32 G C -0.171 174.756 174.900 0.044 0.000 1.386 32 G CA -0.358 44.736 45.100 -0.010 0.000 1.047 32 G HN 0.726 nan 8.290 nan 0.000 0.527 33 S N -0.747 115.003 115.700 0.083 0.000 2.563 33 S HA 0.367 4.837 4.470 0.000 0.000 0.294 33 S C 1.419 176.073 174.600 0.090 0.000 1.279 33 S CA 0.983 59.243 58.200 0.101 0.000 1.069 33 S CB 0.613 63.890 63.200 0.128 0.000 0.828 33 S HN 1.970 nan 8.310 nan 0.000 0.497 34 G N 1.686 110.536 108.800 0.082 0.000 2.217 34 G HA2 -0.228 3.733 3.960 0.000 0.000 0.246 34 G HA3 -0.228 3.733 3.960 0.000 0.000 0.246 34 G C 0.359 175.316 174.900 0.095 0.000 0.990 34 G CA 0.255 45.407 45.100 0.086 0.000 0.627 34 G HN 0.662 nan 8.290 nan 0.000 0.522 35 L N 1.830 123.107 121.223 0.090 0.000 2.808 35 L HA 0.594 4.934 4.340 0.000 0.000 0.246 35 L C 2.271 179.177 176.870 0.060 0.000 1.153 35 L CA 1.516 56.413 54.840 0.094 0.000 0.956 35 L CB -0.118 42.006 42.059 0.108 0.000 1.270 35 L HN 0.234 nan 8.230 nan 0.000 0.528 36 G N -0.390 108.440 108.800 0.050 0.000 2.462 36 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 36 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 36 G C 1.355 176.271 174.900 0.026 0.000 1.121 36 G CA 0.569 45.689 45.100 0.033 0.000 0.758 36 G HN 0.524 nan 8.290 nan 0.000 0.559 37 G N 0.263 109.083 108.800 0.034 0.000 2.744 37 G HA2 0.066 4.026 3.960 0.000 0.000 0.211 37 G HA3 0.066 4.026 3.960 0.000 0.000 0.211 37 G C 1.534 176.450 174.900 0.027 0.000 1.143 37 G CA 0.448 45.564 45.100 0.027 0.000 0.788 37 G HN 0.379 nan 8.290 nan 0.000 0.534 38 L N 1.800 123.044 121.223 0.035 0.000 2.191 38 L HA -0.069 4.271 4.340 0.000 0.000 0.212 38 L C 2.853 179.733 176.870 0.016 0.000 1.103 38 L CA 1.761 56.621 54.840 0.034 0.000 0.769 38 L CB -0.297 41.790 42.059 0.047 0.000 0.908 38 L HN 0.172 nan 8.230 nan 0.000 0.438 39 V N -3.257 116.661 119.914 0.008 0.000 2.867 39 V HA -0.207 3.913 4.120 0.000 0.000 0.260 39 V C 1.819 177.913 176.094 0.000 0.000 1.099 39 V CA 2.067 64.367 62.300 -0.002 0.000 1.122 39 V CB -1.515 30.303 31.823 -0.008 0.000 0.708 39 V HN 0.605 nan 8.190 nan 0.000 0.490 40 N N 0.783 119.486 118.700 0.004 0.000 2.467 40 N HA 0.056 4.796 4.740 0.000 0.000 0.184 40 N C 1.706 177.219 175.510 0.004 0.000 1.106 40 N CA 0.830 53.882 53.050 0.003 0.000 0.892 40 N CB -0.103 38.388 38.487 0.005 0.000 0.969 40 N HN 0.705 nan 8.380 nan 0.000 0.454 41 K N 0.748 121.152 120.400 0.007 0.000 2.393 41 K HA 0.184 4.504 4.320 0.000 0.000 0.193 41 K C 0.602 177.204 176.600 0.003 0.000 1.026 41 K CA 0.173 56.464 56.287 0.006 0.000 1.064 41 K CB -0.317 32.189 32.500 0.010 0.000 0.833 41 K HN 0.101 nan 8.250 nan 0.000 0.521 42 L N 2.546 123.771 121.223 0.003 0.000 2.426 42 L HA 0.241 4.581 4.340 0.000 0.000 0.271 42 L C 0.885 177.759 176.870 0.006 0.000 1.169 42 L CA -0.518 54.325 54.840 0.005 0.000 0.836 42 L CB 1.476 43.540 42.059 0.008 0.000 1.112 42 L HN 0.443 nan 8.230 nan 0.000 0.465 43 T N -0.910 113.648 114.554 0.007 0.000 2.925 43 T HA 0.320 4.670 4.350 0.000 0.000 0.285 43 T C 0.068 174.775 174.700 0.011 0.000 1.021 43 T CA -0.722 61.381 62.100 0.006 0.000 1.042 43 T CB 1.615 70.484 68.868 0.003 0.000 1.037 43 T HN 0.677 nan 8.240 nan 0.000 0.481 44 Q N -0.787 119.017 119.800 0.006 0.000 2.481 44 Q HA -0.205 4.135 4.340 0.000 0.000 0.272 44 Q C 0.389 176.398 176.000 0.014 0.000 1.157 44 Q CA 0.430 56.236 55.803 0.006 0.000 0.935 44 Q CB -2.227 26.517 28.738 0.009 0.000 1.338 44 Q HN 1.085 nan 8.270 nan 0.000 0.494 45 A N 1.003 123.830 122.820 0.012 0.000 2.425 45 A HA 0.361 4.681 4.320 0.000 0.000 0.242 45 A C 0.202 177.783 177.584 -0.006 0.000 1.077 45 A CA 0.399 52.449 52.037 0.021 0.000 0.781 45 A CB 0.711 19.718 19.000 0.011 0.000 1.020 45 A HN 0.342 nan 8.150 nan 0.000 0.494 46 Q N 0.567 120.371 119.800 0.008 0.000 2.263 46 Q HA 0.468 4.808 4.340 0.000 0.000 0.266 46 Q C -1.279 174.638 176.000 -0.139 0.000 1.002 46 Q CA -0.349 55.385 55.803 -0.115 0.000 0.790 46 Q CB 1.746 30.383 28.738 -0.169 0.000 1.272 46 Q HN 0.712 nan 8.270 nan 0.000 0.435 47 T N 3.483 117.883 114.554 -0.256 0.000 2.859 47 T HA 0.641 4.991 4.350 0.000 0.000 0.281 47 T C -1.148 173.323 174.700 -0.382 0.000 1.005 47 T CA -0.196 61.792 62.100 -0.187 0.000 1.025 47 T CB 0.450 69.267 68.868 -0.086 0.000 0.977 47 T HN 0.359 nan 8.240 nan 0.000 0.458 48 F N 1.489 121.530 119.950 0.152 0.000 2.536 48 F HA 0.330 4.858 4.527 0.000 0.000 0.322 48 F C 0.206 176.040 175.800 0.056 0.000 1.144 48 F CA -1.290 56.798 58.000 0.147 0.000 0.924 48 F CB 1.314 40.459 39.000 0.241 0.000 1.181 48 F HN 0.384 nan 8.300 nan 0.000 0.438 49 D N 1.734 122.244 120.400 0.183 0.000 2.399 49 D HA -0.019 4.621 4.640 0.000 0.000 0.241 49 D C 1.029 177.403 176.300 0.122 0.000 1.133 49 D CA 0.234 54.269 54.000 0.058 0.000 0.890 49 D CB 0.602 41.432 40.800 0.051 0.000 1.201 49 D HN 0.382 nan 8.370 nan 0.000 0.432 50 Y N 0.749 121.072 120.300 0.038 0.000 2.256 50 Y HA -0.214 4.337 4.550 0.000 0.000 0.288 50 Y C 2.545 178.441 175.900 -0.006 0.000 1.155 50 Y CA 1.065 59.158 58.100 -0.012 0.000 1.203 50 Y CB -1.160 37.464 38.460 0.274 0.000 0.980 50 Y HN 0.355 nan 8.280 nan 0.000 0.530 51 S N 0.217 116.028 115.700 0.185 0.000 2.442 51 S HA -0.199 4.271 4.470 0.000 0.000 0.236 51 S C 1.420 176.022 174.600 0.003 0.000 1.007 51 S CA 1.284 59.542 58.200 0.096 0.000 0.965 51 S CB -0.586 62.666 63.200 0.086 0.000 0.773 51 S HN 0.756 nan 8.310 nan 0.000 0.504 52 E N 0.776 120.962 120.200 -0.023 0.000 2.447 52 E HA 0.216 4.566 4.350 0.000 0.000 0.195 52 E C 0.159 176.460 176.600 -0.498 0.000 1.028 52 E CA -0.097 56.234 56.400 -0.115 0.000 0.876 52 E CB -0.259 29.487 29.700 0.076 0.000 0.885 52 E HN 0.561 nan 8.360 nan 0.000 0.500 53 I N 3.205 123.466 120.570 -0.516 0.000 2.312 53 I HA 0.222 4.392 4.170 0.000 0.000 0.291 53 I C -2.265 173.553 176.117 -0.498 0.000 1.031 53 I CA -2.574 58.230 61.300 -0.826 0.000 1.293 53 I CB 0.614 38.223 38.000 -0.652 0.000 1.403 53 I HN -0.260 nan 8.210 nan 0.000 0.484 54 P HA 0.032 nan 4.420 nan 0.000 0.264 54 P C -0.033 177.211 177.300 -0.093 0.000 1.183 54 P CA 0.542 63.455 63.100 -0.312 0.000 0.763 54 P CB 0.244 31.743 31.700 -0.334 0.000 0.807 55 N N -1.309 117.343 118.700 -0.079 0.000 2.967 55 N HA -0.230 4.510 4.740 0.000 0.000 0.218 55 N C -0.175 175.149 175.510 -0.310 0.000 0.870 55 N CA 0.158 53.119 53.050 -0.148 0.000 1.030 55 N CB -1.621 36.767 38.487 -0.165 0.000 1.027 55 N HN 0.294 nan 8.380 nan 0.000 0.603 56 F N 2.164 121.964 119.950 -0.250 0.000 2.518 56 F HA 0.218 4.745 4.527 0.000 0.000 0.359 56 F C -1.473 174.160 175.800 -0.280 0.000 1.118 56 F CA -1.283 56.586 58.000 -0.217 0.000 1.287 56 F CB 0.334 39.297 39.000 -0.063 0.000 1.132 56 F HN -0.137 nan 8.300 nan 0.000 0.587 57 P HA 0.086 nan 4.420 nan 0.000 0.272 57 P C -1.039 176.120 177.300 -0.234 0.000 1.230 57 P CA -0.346 62.410 63.100 -0.573 0.000 0.788 57 P CB 0.469 31.332 31.700 -1.396 0.000 0.949 58 E N -0.008 120.178 120.200 -0.022 0.000 2.373 58 E HA 0.237 4.587 4.350 0.000 0.000 0.263 58 E C 0.317 177.195 176.600 0.464 0.000 1.073 58 E CA -0.299 56.239 56.400 0.229 0.000 0.894 58 E CB 0.467 30.283 29.700 0.193 0.000 1.008 58 E HN 0.469 nan 8.360 nan 0.000 0.420 67 R N 1.509 121.365 120.500 -1.072 0.000 2.698 67 R HA 0.579 4.919 4.340 0.000 0.000 0.275 67 R C -1.168 175.007 176.300 -0.208 0.000 1.001 67 R CA -0.995 54.756 56.100 -0.582 0.000 0.896 67 R CB 2.884 33.053 30.300 -0.219 0.000 1.218 67 R HN 0.380 nan 8.270 nan 0.000 0.462 68 L N 3.105 124.415 121.223 0.145 0.000 2.280 68 L HA 0.509 4.849 4.340 0.000 0.000 0.287 68 L C -1.081 175.913 176.870 0.207 0.000 1.023 68 L CA -0.825 54.195 54.840 0.299 0.000 0.819 68 L CB 1.750 44.044 42.059 0.392 0.000 1.212 68 L HN 0.397 nan 8.230 nan 0.000 0.420 69 V N 4.882 124.825 119.914 0.048 0.000 2.487 69 V HA 0.419 4.539 4.120 0.000 0.000 0.298 69 V C -0.428 175.643 176.094 -0.039 0.000 1.028 69 V CA -0.582 61.752 62.300 0.058 0.000 0.860 69 V CB 1.704 33.535 31.823 0.014 0.000 0.991 69 V HN 0.413 nan 8.190 nan 0.000 0.427 70 F N 2.506 122.491 119.950 0.058 0.000 2.422 70 F HA 0.912 5.439 4.527 0.000 0.000 0.333 70 F C 0.892 176.697 175.800 0.009 0.000 1.095 70 F CA 0.092 58.121 58.000 0.048 0.000 1.038 70 F CB 2.063 41.123 39.000 0.100 0.000 1.156 70 F HN 0.743 nan 8.300 nan 0.000 0.483 71 G N 2.049 110.948 108.800 0.166 0.000 2.322 71 G HA2 0.399 4.359 3.960 0.000 0.000 0.295 71 G HA3 0.399 4.359 3.960 0.000 0.000 0.295 71 G C -2.211 172.719 174.900 0.050 0.000 1.369 71 G CA -0.960 44.194 45.100 0.089 0.000 0.821 71 G HN 0.305 nan 8.290 nan 0.000 0.536 72 I N 0.533 121.121 120.570 0.030 0.000 2.359 72 I HA 0.596 4.766 4.170 0.000 0.000 0.294 72 I C -0.677 175.442 176.117 0.003 0.000 0.987 72 I CA -0.754 60.555 61.300 0.015 0.000 1.225 72 I CB 1.176 39.183 38.000 0.012 0.000 1.366 72 I HN 0.438 nan 8.210 nan 0.000 0.466 73 L N 7.132 128.352 121.223 -0.006 0.000 2.372 73 L HA 0.449 4.789 4.340 0.000 0.000 0.274 73 L C 0.215 177.075 176.870 -0.017 0.000 0.988 73 L CA -0.126 54.708 54.840 -0.011 0.000 0.833 73 L CB 0.894 42.943 42.059 -0.016 0.000 1.236 73 L HN 0.665 nan 8.230 nan 0.000 0.410 74 N N 4.297 122.987 118.700 -0.016 0.000 2.707 74 N HA -0.192 4.549 4.740 0.000 0.000 0.253 74 N C 0.959 176.456 175.510 -0.022 0.000 0.998 74 N CA 1.748 54.785 53.050 -0.020 0.000 0.751 74 N CB -0.873 37.596 38.487 -0.029 0.000 0.920 74 N HN 1.387 nan 8.380 nan 0.000 0.539 75 G N -1.334 107.457 108.800 -0.015 0.000 2.179 75 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 75 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 75 G C -0.039 174.853 174.900 -0.013 0.000 0.977 75 G CA 0.564 45.656 45.100 -0.013 0.000 0.641 75 G HN 0.537 nan 8.290 nan 0.000 0.533 76 R N 0.300 120.791 120.500 -0.016 0.000 2.514 76 R HA 0.731 5.071 4.340 0.000 0.000 0.301 76 R C 0.271 176.566 176.300 -0.007 0.000 0.962 76 R CA -0.057 56.033 56.100 -0.016 0.000 0.882 76 R CB 1.511 31.794 30.300 -0.029 0.000 1.143 76 R HN 0.644 nan 8.270 nan 0.000 0.452 77 A N 2.418 125.239 122.820 0.003 0.000 2.404 77 A HA 0.410 4.730 4.320 0.000 0.000 0.273 77 A C -0.150 177.436 177.584 0.003 0.000 1.144 77 A CA -0.183 51.867 52.037 0.022 0.000 0.806 77 A CB -0.045 18.978 19.000 0.039 0.000 1.080 77 A HN 0.727 nan 8.150 nan 0.000 0.509 78 C N 0.999 120.295 119.300 -0.005 0.000 2.848 78 C HA 0.802 5.262 4.460 0.000 0.000 0.317 78 C C -0.083 174.822 174.990 -0.142 0.000 1.260 78 C CA -0.599 58.374 59.018 -0.075 0.000 1.656 78 C CB 1.650 29.342 27.740 -0.080 0.000 2.174 78 C HN 0.817 nan 8.230 nan 0.000 0.479 79 V N 3.067 122.789 119.914 -0.320 0.000 2.569 79 V HA 0.676 4.796 4.120 0.000 0.000 0.301 79 V C -1.031 174.763 176.094 -0.501 0.000 1.044 79 V CA -0.208 61.726 62.300 -0.611 0.000 0.874 79 V CB 1.469 32.735 31.823 -0.929 0.000 1.002 79 V HN 0.933 nan 8.190 nan 0.000 0.424 80 M N 6.951 126.346 119.600 -0.342 0.000 2.465 80 M HA 0.593 5.073 4.480 0.000 0.000 0.316 80 M C -0.770 175.502 176.300 -0.047 0.000 1.121 80 M CA -0.516 54.675 55.300 -0.182 0.000 0.934 80 M CB 2.528 35.069 32.600 -0.099 0.000 1.692 80 M HN 0.437 nan 8.290 nan 0.000 0.444 81 M N 2.358 121.983 119.600 0.042 0.000 2.063 81 M HA 0.247 4.727 4.480 0.000 0.000 0.348 81 M C -0.358 176.005 176.300 0.104 0.000 1.180 81 M CA -0.146 55.276 55.300 0.203 0.000 1.059 81 M CB 1.112 33.857 32.600 0.241 0.000 1.544 81 M HN 0.587 nan 8.290 nan 0.000 0.447 82 Q N 3.265 123.103 119.800 0.065 0.000 2.490 82 Q HA 0.478 4.818 4.340 0.000 0.000 0.226 82 Q C -0.395 175.586 176.000 -0.032 0.000 1.132 82 Q CA -0.170 55.626 55.803 -0.011 0.000 0.928 82 Q CB 0.627 29.332 28.738 -0.055 0.000 1.299 82 Q HN 0.959 nan 8.270 nan 0.000 0.528 83 G N 2.839 111.641 108.800 0.003 0.000 2.906 83 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 83 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 83 G C -1.027 173.807 174.900 -0.110 0.000 1.170 83 G CA -0.508 44.585 45.100 -0.012 0.000 0.775 83 G HN 0.730 nan 8.290 nan 0.000 0.630 84 R N 0.001 120.347 120.500 -0.257 0.000 3.029 84 R HA 0.937 5.277 4.340 0.000 0.000 0.239 84 R C -0.883 174.917 176.300 -0.833 0.000 1.351 84 R CA -1.106 54.631 56.100 -0.606 0.000 1.052 84 R CB 0.896 30.946 30.300 -0.416 0.000 1.354 84 R HN 0.411 nan 8.270 nan 0.000 0.499 85 F N -0.533 119.153 119.950 -0.440 0.000 2.492 85 F HA 0.478 5.005 4.527 0.000 0.000 0.327 85 F C -0.216 175.191 175.800 -0.655 0.000 1.079 85 F CA -0.722 56.947 58.000 -0.552 0.000 0.967 85 F CB 1.651 40.184 39.000 -0.777 0.000 1.169 85 F HN 0.468 nan 8.300 nan 0.000 0.472 86 H N 1.486 120.519 119.070 -0.061 0.000 2.637 86 H HA 0.312 4.868 4.556 0.000 0.000 0.363 86 H C 0.865 176.075 175.328 -0.198 0.000 1.131 86 H CA -0.881 54.985 56.048 -0.304 0.000 1.183 86 H CB 1.971 31.067 29.762 -1.110 0.000 1.637 86 H HN 0.757 nan 8.280 nan 0.000 0.531 87 M N 1.922 121.505 119.600 -0.028 0.000 2.149 87 M HA -0.196 4.284 4.480 0.000 0.000 0.261 87 M C 1.079 177.342 176.300 -0.060 0.000 1.064 87 M CA 1.805 57.051 55.300 -0.089 0.000 1.102 87 M CB -0.110 32.419 32.600 -0.117 0.000 1.369 87 M HN 0.822 nan 8.290 nan 0.000 0.408 88 Y N -0.426 119.919 120.300 0.077 0.000 2.574 88 Y HA 0.069 4.619 4.550 0.000 0.000 0.294 88 Y C 1.516 177.403 175.900 -0.021 0.000 1.142 88 Y CA 0.560 58.658 58.100 -0.004 0.000 1.314 88 Y CB -1.305 37.132 38.460 -0.038 0.000 0.991 88 Y HN 0.292 nan 8.280 nan 0.000 0.555 89 E N 0.485 120.740 120.200 0.093 0.000 2.489 89 E HA 0.150 4.500 4.350 0.000 0.000 0.193 89 E C 1.706 178.182 176.600 -0.207 0.000 1.057 89 E CA 0.696 57.129 56.400 0.054 0.000 0.866 89 E CB 0.017 29.808 29.700 0.150 0.000 0.916 89 E HN 0.720 nan 8.360 nan 0.000 0.500 90 G N 0.597 109.280 108.800 -0.196 0.000 2.184 90 G HA2 -0.246 3.714 3.960 0.000 0.000 0.206 90 G HA3 -0.246 3.714 3.960 0.000 0.000 0.206 90 G C -0.170 174.507 174.900 -0.372 0.000 0.995 90 G CA -0.299 44.629 45.100 -0.285 0.000 0.651 90 G HN 0.176 nan 8.290 nan 0.000 0.511 91 Y N 1.559 121.713 120.300 -0.243 0.000 2.377 91 Y HA 0.482 5.032 4.550 0.000 0.000 0.330 91 Y C -1.620 174.004 175.900 -0.461 0.000 1.108 91 Y CA -1.812 56.071 58.100 -0.361 0.000 1.308 91 Y CB 0.621 38.894 38.460 -0.312 0.000 1.216 91 Y HN 0.022 nan 8.280 nan 0.000 0.518 92 P HA 0.086 nan 4.420 nan 0.000 0.276 92 P C 0.139 177.153 177.300 -0.475 0.000 1.244 92 P CA -0.283 62.467 63.100 -0.583 0.000 0.801 92 P CB 0.612 31.791 31.700 -0.869 0.000 1.006 93 F N 0.244 120.078 119.950 -0.194 0.000 2.333 93 F HA -0.092 4.435 4.527 0.000 0.000 0.300 93 F C 1.998 177.776 175.800 -0.036 0.000 1.083 93 F CA 0.656 58.598 58.000 -0.097 0.000 1.395 93 F CB -1.106 37.886 39.000 -0.013 0.000 1.056 93 F HN 0.528 nan 8.300 nan 0.000 0.529 94 W N 0.208 121.614 121.300 0.176 0.000 2.595 94 W HA -0.015 4.645 4.660 0.000 0.000 0.257 94 W C 1.421 178.056 176.519 0.193 0.000 1.267 94 W CA 0.573 58.016 57.345 0.163 0.000 1.300 94 W CB -1.033 28.504 29.460 0.129 0.000 1.120 94 W HN 0.083 nan 8.180 nan 0.000 0.618 95 K N 0.920 121.150 120.400 -0.283 0.000 2.099 95 K HA -0.022 4.298 4.320 0.000 0.000 0.203 95 K C 2.197 178.644 176.600 -0.256 0.000 1.047 95 K CA 0.933 57.034 56.287 -0.310 0.000 0.963 95 K CB -0.291 31.786 32.500 -0.704 0.000 0.759 95 K HN -0.110 nan 8.250 nan 0.000 0.451 96 V N 1.879 121.675 119.914 -0.198 0.000 2.380 96 V HA -0.248 3.872 4.120 0.000 0.000 0.251 96 V C 2.230 178.324 176.094 -0.001 0.000 1.063 96 V CA 2.434 64.691 62.300 -0.073 0.000 1.055 96 V CB -0.798 31.076 31.823 0.085 0.000 0.657 96 V HN 0.555 nan 8.190 nan 0.000 0.455 97 T N -3.572 110.990 114.554 0.014 0.000 3.086 97 T HA 0.041 4.391 4.350 0.000 0.000 0.250 97 T C 1.494 176.152 174.700 -0.071 0.000 1.074 97 T CA 0.081 62.158 62.100 -0.038 0.000 0.988 97 T CB -0.358 68.488 68.868 -0.037 0.000 0.988 97 T HN 0.321 nan 8.240 nan 0.000 0.530 98 F N 3.924 123.756 119.950 -0.196 0.000 2.087 98 F HA -0.001 4.526 4.527 0.000 0.000 0.299 98 F C -1.112 174.411 175.800 -0.461 0.000 1.100 98 F CA 1.087 58.911 58.000 -0.292 0.000 1.226 98 F CB -1.205 37.479 39.000 -0.526 0.000 0.983 98 F HN 0.188 nan 8.300 nan 0.000 0.479 99 P HA -0.161 nan 4.420 nan 0.000 0.218 99 P C 2.092 178.577 177.300 -1.357 0.000 1.148 99 P CA 1.779 64.216 63.100 -1.105 0.000 0.822 99 P CB -0.083 31.135 31.700 -0.802 0.000 0.784 100 V N -0.095 119.371 119.914 -0.747 0.000 2.332 100 V HA -0.263 3.857 4.120 0.000 0.000 0.248 100 V C 2.447 178.285 176.094 -0.426 0.000 1.055 100 V CA 1.882 63.919 62.300 -0.438 0.000 1.038 100 V CB -0.943 30.750 31.823 -0.218 0.000 0.651 100 V HN 0.086 nan 8.190 nan 0.000 0.450 101 R N -0.637 119.529 120.500 -0.558 0.000 2.092 101 R HA -0.081 4.259 4.340 0.000 0.000 0.231 101 R C 2.220 178.263 176.300 -0.428 0.000 1.119 101 R CA 1.136 56.844 56.100 -0.654 0.000 0.970 101 R CB -0.414 29.150 30.300 -1.226 0.000 0.864 101 R HN 0.407 nan 8.270 nan 0.000 0.440 102 V N 0.650 120.241 119.914 -0.538 0.000 2.343 102 V HA -0.239 3.881 4.120 0.000 0.000 0.247 102 V C 1.925 177.990 176.094 -0.049 0.000 1.051 102 V CA 1.655 63.757 62.300 -0.330 0.000 1.036 102 V CB -0.517 31.021 31.823 -0.474 0.000 0.654 102 V HN 0.144 nan 8.190 nan 0.000 0.451 103 F N 0.815 120.717 119.950 -0.080 0.000 2.161 103 F HA -0.147 4.380 4.527 0.000 0.000 0.300 103 F C 2.535 178.331 175.800 -0.007 0.000 1.089 103 F CA 1.730 59.717 58.000 -0.022 0.000 1.282 103 F CB -1.083 37.890 39.000 -0.045 0.000 1.010 103 F HN 0.121 nan 8.300 nan 0.000 0.485 104 R N 0.927 121.511 120.500 0.141 0.000 2.081 104 R HA -0.099 4.242 4.340 0.000 0.000 0.235 104 R C 1.966 178.335 176.300 0.115 0.000 1.131 104 R CA 1.338 57.501 56.100 0.104 0.000 0.960 104 R CB -0.800 29.540 30.300 0.068 0.000 0.856 104 R HN 0.334 nan 8.270 nan 0.000 0.436 105 L N 0.300 121.589 121.223 0.110 0.000 2.275 105 L HA -0.077 4.263 4.340 0.000 0.000 0.215 105 L C 1.934 178.865 176.870 0.103 0.000 1.119 105 L CA 0.744 55.642 54.840 0.097 0.000 0.790 105 L CB -0.255 41.843 42.059 0.065 0.000 0.919 105 L HN 0.278 nan 8.230 nan 0.000 0.443 106 L N -0.743 120.565 121.223 0.141 0.000 2.418 106 L HA 0.067 4.407 4.340 0.000 0.000 0.218 106 L C 1.522 178.467 176.870 0.125 0.000 1.125 106 L CA 0.819 55.755 54.840 0.160 0.000 0.835 106 L CB -0.235 41.974 42.059 0.250 0.000 0.953 106 L HN 0.486 nan 8.230 nan 0.000 0.454 107 G N -0.681 108.183 108.800 0.107 0.000 2.192 107 G HA2 -0.206 3.754 3.960 0.000 0.000 0.193 107 G HA3 -0.206 3.754 3.960 0.000 0.000 0.193 107 G C 0.209 175.149 174.900 0.067 0.000 0.999 107 G CA -0.199 44.948 45.100 0.078 0.000 0.659 107 G HN 0.010 nan 8.290 nan 0.000 0.503 108 V N 0.703 120.665 119.914 0.079 0.000 2.763 108 V HA 0.265 4.385 4.120 0.000 0.000 0.306 108 V C 1.336 177.454 176.094 0.040 0.000 1.059 108 V CA 1.438 63.767 62.300 0.047 0.000 1.138 108 V CB 1.408 33.259 31.823 0.046 0.000 0.940 108 V HN 0.489 nan 8.190 nan 0.000 0.489 109 E N 0.853 121.064 120.200 0.019 0.000 2.453 109 E HA 0.151 4.501 4.350 0.000 0.000 0.211 109 E C -0.079 176.527 176.600 0.011 0.000 0.897 109 E CA 0.197 56.607 56.400 0.016 0.000 1.063 109 E CB 1.038 30.744 29.700 0.011 0.000 1.080 109 E HN 0.758 nan 8.360 nan 0.000 0.512 110 T N 1.140 115.696 114.554 0.004 0.000 2.886 110 T HA 0.465 4.815 4.350 0.000 0.000 0.292 110 T C -1.396 173.307 174.700 0.005 0.000 1.012 110 T CA -0.601 61.504 62.100 0.008 0.000 0.982 110 T CB 2.081 70.950 68.868 0.001 0.000 1.018 110 T HN -0.078 nan 8.240 nan 0.000 0.451 111 L N 3.835 125.073 121.223 0.025 0.000 2.333 111 L HA 0.781 5.121 4.340 0.000 0.000 0.280 111 L C -1.226 175.680 176.870 0.059 0.000 1.004 111 L CA -0.553 54.301 54.840 0.024 0.000 0.820 111 L CB 1.439 43.515 42.059 0.029 0.000 1.247 111 L HN 0.468 nan 8.230 nan 0.000 0.416 112 V N 5.895 125.840 119.914 0.051 0.000 2.384 112 V HA 0.613 4.733 4.120 0.000 0.000 0.287 112 V C -0.450 175.641 176.094 -0.004 0.000 1.020 112 V CA -0.513 61.853 62.300 0.110 0.000 0.850 112 V CB 1.722 33.636 31.823 0.152 0.000 0.987 112 V HN 0.642 nan 8.190 nan 0.000 0.436 113 V N 2.239 122.107 119.914 -0.077 0.000 2.588 113 V HA 0.993 5.113 4.120 0.000 0.000 0.304 113 V C -0.189 175.681 176.094 -0.374 0.000 1.042 113 V CA -0.288 61.909 62.300 -0.172 0.000 0.877 113 V CB 1.686 33.431 31.823 -0.131 0.000 0.996 113 V HN 0.912 nan 8.190 nan 0.000 0.425 114 T N 1.422 115.728 114.554 -0.413 0.000 2.901 114 T HA 0.889 5.239 4.350 0.000 0.000 0.293 114 T C -0.697 173.795 174.700 -0.346 0.000 1.084 114 T CA -0.282 61.435 62.100 -0.637 0.000 1.008 114 T CB 2.221 70.575 68.868 -0.858 0.000 1.170 114 T HN 1.534 nan 8.240 nan 0.000 0.509 115 N N -0.378 118.151 118.700 -0.286 0.000 3.179 115 N HA 0.637 5.377 4.740 0.000 0.000 0.250 115 N C -1.691 173.831 175.510 0.020 0.000 1.507 115 N CA -0.909 52.090 53.050 -0.085 0.000 0.883 115 N CB 1.119 39.557 38.487 -0.080 0.000 1.435 115 N HN 1.029 nan 8.380 nan 0.000 0.532 116 A N -0.653 122.237 122.820 0.116 0.000 2.337 116 A HA 0.962 5.282 4.320 0.000 0.000 0.329 116 A C -0.707 177.004 177.584 0.213 0.000 1.146 116 A CA -0.144 51.985 52.037 0.153 0.000 0.800 116 A CB 0.658 19.755 19.000 0.162 0.000 1.220 116 A HN 1.223 nan 8.150 nan 0.000 0.472 117 A N 0.841 123.787 122.820 0.209 0.000 2.587 117 A HA 0.808 5.128 4.320 0.000 0.000 0.293 117 A C 0.049 177.743 177.584 0.184 0.000 1.087 117 A CA -0.079 52.102 52.037 0.240 0.000 0.692 117 A CB 1.108 20.306 19.000 0.330 0.000 1.291 117 A HN 1.923 nan 8.150 nan 0.000 0.407 118 G N -0.081 108.814 108.800 0.159 0.000 2.372 118 G HA2 0.526 4.486 3.960 0.000 0.000 0.283 118 G HA3 0.526 4.486 3.960 0.000 0.000 0.283 118 G C 0.353 175.324 174.900 0.118 0.000 1.177 118 G CA 0.229 45.397 45.100 0.113 0.000 0.842 118 G HN 1.287 nan 8.290 nan 0.000 0.503 119 G N 0.712 109.586 108.800 0.124 0.000 2.355 119 G HA2 0.411 4.371 3.960 0.000 0.000 0.276 119 G HA3 0.411 4.371 3.960 0.000 0.000 0.276 119 G C 0.734 175.640 174.900 0.010 0.000 1.198 119 G CA -0.523 44.672 45.100 0.159 0.000 0.876 119 G HN 0.530 nan 8.290 nan 0.000 0.478 120 L N 2.195 123.372 121.223 -0.077 0.000 2.388 120 L HA 0.159 4.499 4.340 0.000 0.000 0.209 120 L C 1.400 178.121 176.870 -0.249 0.000 1.061 120 L CA -0.237 54.524 54.840 -0.132 0.000 0.834 120 L CB -0.074 41.921 42.059 -0.107 0.000 1.029 120 L HN 0.441 nan 8.230 nan 0.000 0.473 121 N N 2.210 120.604 118.700 -0.510 0.000 2.440 121 N HA -0.011 4.729 4.740 0.000 0.000 0.265 121 N C -1.664 173.573 175.510 -0.455 0.000 1.239 121 N CA -0.999 51.644 53.050 -0.679 0.000 0.909 121 N CB 1.395 38.975 38.487 -1.511 0.000 1.066 121 N HN -0.009 nan 8.380 nan 0.000 0.474 122 P HA -0.095 nan 4.420 nan 0.000 0.225 122 P C 0.199 177.464 177.300 -0.058 0.000 1.148 122 P CA 1.026 64.054 63.100 -0.121 0.000 0.779 122 P CB 0.439 32.086 31.700 -0.089 0.000 0.780 123 N N -1.042 117.622 118.700 -0.061 0.000 2.412 123 N HA 0.030 4.770 4.740 0.000 0.000 0.184 123 N C 0.473 176.144 175.510 0.267 0.000 1.101 123 N CA 0.332 53.431 53.050 0.081 0.000 0.881 123 N CB -0.190 38.353 38.487 0.093 0.000 0.969 123 N HN 0.115 nan 8.380 nan 0.000 0.459 124 F N 1.864 121.806 119.950 -0.012 0.000 2.410 124 F HA 0.283 4.810 4.527 0.000 0.000 0.334 124 F C 1.093 176.888 175.800 -0.009 0.000 1.134 124 F CA -0.536 57.457 58.000 -0.012 0.000 1.227 124 F CB 0.496 39.490 39.000 -0.010 0.000 1.194 124 F HN -0.206 nan 8.300 nan 0.000 0.571 125 E N 0.398 120.693 120.200 0.159 0.000 2.369 125 E HA 0.344 4.694 4.350 0.000 0.000 0.270 125 E C -1.053 175.577 176.600 0.051 0.000 0.909 125 E CA -0.978 55.472 56.400 0.083 0.000 0.775 125 E CB 2.572 32.303 29.700 0.051 0.000 1.270 125 E HN 0.147 nan 8.360 nan 0.000 0.445 126 V N 1.372 121.310 119.914 0.039 0.000 2.617 126 V HA 0.259 4.379 4.120 0.000 0.000 0.304 126 V C 1.457 177.561 176.094 0.016 0.000 1.040 126 V CA 1.971 64.287 62.300 0.027 0.000 1.149 126 V CB 0.273 32.106 31.823 0.018 0.000 0.914 126 V HN 1.021 nan 8.190 nan 0.000 0.487 127 G N 3.686 112.493 108.800 0.013 0.000 2.232 127 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 127 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 127 G C 0.011 174.902 174.900 -0.014 0.000 0.996 127 G CA -0.018 45.088 45.100 0.010 0.000 0.626 127 G HN 0.649 nan 8.290 nan 0.000 0.509 128 D N 0.493 120.859 120.400 -0.058 0.000 2.400 128 D HA 0.458 5.098 4.640 0.000 0.000 0.238 128 D C 0.780 176.956 176.300 -0.206 0.000 1.157 128 D CA 0.405 54.309 54.000 -0.159 0.000 0.889 128 D CB 0.791 41.425 40.800 -0.276 0.000 1.199 128 D HN 0.348 nan 8.370 nan 0.000 0.436 129 I N 1.821 122.190 120.570 -0.335 0.000 2.378 129 I HA 0.246 4.416 4.170 0.000 0.000 0.291 129 I C -0.011 175.831 176.117 -0.459 0.000 0.992 129 I CA -0.479 60.604 61.300 -0.362 0.000 1.154 129 I CB 1.503 39.153 38.000 -0.584 0.000 1.315 129 I HN 0.080 nan 8.210 nan 0.000 0.448 130 M N 7.722 127.150 119.600 -0.287 0.000 2.125 130 M HA 0.462 4.943 4.480 0.000 0.000 0.321 130 M C -1.248 174.975 176.300 -0.128 0.000 0.983 130 M CA -0.725 54.406 55.300 -0.282 0.000 0.934 130 M CB 1.147 33.597 32.600 -0.249 0.000 1.542 130 M HN 0.466 nan 8.290 nan 0.000 0.424 131 L N 5.689 126.817 121.223 -0.159 0.000 2.453 131 L HA 0.229 4.569 4.340 0.000 0.000 0.272 131 L C -0.155 176.634 176.870 -0.134 0.000 1.182 131 L CA -0.017 54.755 54.840 -0.112 0.000 0.858 131 L CB 0.372 42.387 42.059 -0.073 0.000 1.120 131 L HN 0.677 nan 8.230 nan 0.000 0.474 132 I N 4.010 124.433 120.570 -0.245 0.000 2.322 132 I HA 0.092 4.262 4.170 0.000 0.000 0.292 132 I C 1.255 177.067 176.117 -0.509 0.000 1.060 132 I CA 0.117 61.175 61.300 -0.402 0.000 1.309 132 I CB 0.879 38.512 38.000 -0.612 0.000 1.415 132 I HN 0.681 nan 8.210 nan 0.000 0.492 133 R N 3.538 123.852 120.500 -0.310 0.000 2.223 133 R HA 0.107 4.447 4.340 0.000 0.000 0.198 133 R C -0.076 176.115 176.300 -0.181 0.000 0.984 133 R CA 0.637 56.644 56.100 -0.155 0.000 1.018 133 R CB 0.451 30.739 30.300 -0.020 0.000 0.945 133 R HN 0.690 nan 8.270 nan 0.000 0.479 134 D N -1.160 119.046 120.400 -0.324 0.000 2.725 134 D HA 0.141 4.781 4.640 0.000 0.000 0.292 134 D C -1.676 174.579 176.300 -0.075 0.000 1.288 134 D CA -0.485 53.434 54.000 -0.135 0.000 0.784 134 D CB 1.191 41.982 40.800 -0.015 0.000 1.308 134 D HN 0.307 nan 8.370 nan 0.000 0.429 135 H N -1.005 118.133 119.070 0.114 0.000 2.977 135 H HA 0.689 5.245 4.556 0.000 0.000 0.350 135 H C -0.987 174.391 175.328 0.084 0.000 1.238 135 H CA -0.998 55.127 56.048 0.129 0.000 1.124 135 H CB 1.382 31.288 29.762 0.239 0.000 1.866 135 H HN 0.256 nan 8.280 nan 0.000 0.550 136 I N 2.218 122.962 120.570 0.291 0.000 2.439 136 I HA 0.079 4.249 4.170 0.000 0.000 0.285 136 I C -0.484 175.596 176.117 -0.062 0.000 1.021 136 I CA -0.676 60.692 61.300 0.113 0.000 1.091 136 I CB 1.618 39.646 38.000 0.046 0.000 1.242 136 I HN 0.493 nan 8.210 nan 0.000 0.439 137 N N 7.156 125.732 118.700 -0.206 0.000 2.767 137 N HA 0.288 5.028 4.740 0.000 0.000 0.238 137 N C 0.755 175.902 175.510 -0.605 0.000 1.083 137 N CA -0.111 52.727 53.050 -0.353 0.000 0.964 137 N CB 0.614 38.935 38.487 -0.277 0.000 1.252 137 N HN 0.609 nan 8.380 nan 0.000 0.512 138 L N 2.943 123.920 121.223 -0.410 0.000 2.046 138 L HA -0.051 4.289 4.340 0.000 0.000 0.208 138 L C -0.602 176.195 176.870 -0.122 0.000 1.077 138 L CA 1.253 55.908 54.840 -0.307 0.000 0.747 138 L CB -1.212 40.802 42.059 -0.075 0.000 0.896 138 L HN 0.384 nan 8.230 nan 0.000 0.432 139 P HA -0.122 nan 4.420 nan 0.000 0.218 139 P C 1.570 178.930 177.300 0.100 0.000 1.149 139 P CA 1.581 64.741 63.100 0.101 0.000 0.817 139 P CB -0.159 31.694 31.700 0.254 0.000 0.785 140 G N -1.225 107.569 108.800 -0.010 0.000 2.432 140 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 140 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 140 G C 1.087 176.080 174.900 0.156 0.000 1.135 140 G CA 0.284 45.402 45.100 0.030 0.000 0.767 140 G HN 0.125 nan 8.290 nan 0.000 0.550 141 F N 2.125 122.122 119.950 0.078 0.000 2.269 141 F HA -0.035 4.492 4.527 0.000 0.000 0.301 141 F C 2.836 178.674 175.800 0.064 0.000 1.082 141 F CA 0.883 58.923 58.000 0.067 0.000 1.360 141 F CB -0.515 38.520 39.000 0.057 0.000 1.041 141 F HN 0.260 nan 8.300 nan 0.000 0.512 142 S N -1.348 114.504 115.700 0.254 0.000 2.577 142 S HA 0.452 4.922 4.470 0.000 0.000 0.219 142 S C 1.670 176.352 174.600 0.136 0.000 0.962 142 S CA 0.312 58.611 58.200 0.165 0.000 0.921 142 S CB -0.002 63.277 63.200 0.132 0.000 0.789 142 S HN 0.550 nan 8.310 nan 0.000 0.497 143 G N 0.871 109.762 108.800 0.151 0.000 2.194 143 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 143 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 143 G C -0.104 174.884 174.900 0.145 0.000 0.987 143 G CA 0.049 45.229 45.100 0.132 0.000 0.635 143 G HN 0.589 nan 8.290 nan 0.000 0.520 144 E N 1.420 121.722 120.200 0.169 0.000 1.985 144 E HA 0.468 4.819 4.350 0.000 0.000 0.268 144 E C -0.022 176.798 176.600 0.367 0.000 1.219 144 E CA -0.176 56.366 56.400 0.237 0.000 0.942 144 E CB -0.077 29.750 29.700 0.212 0.000 1.045 144 E HN 0.346 nan 8.360 nan 0.000 0.413 145 N N 4.812 123.706 118.700 0.322 0.000 2.369 145 N HA 0.222 4.962 4.740 0.000 0.000 0.287 145 N C -2.338 173.301 175.510 0.215 0.000 1.067 145 N CA -1.741 51.430 53.050 0.202 0.000 0.888 145 N CB 1.969 40.517 38.487 0.101 0.000 1.616 145 N HN 0.134 nan 8.380 nan 0.000 0.482 146 P HA -0.047 nan 4.420 nan 0.000 0.221 146 P C 1.094 178.444 177.300 0.083 0.000 1.145 146 P CA 0.854 64.051 63.100 0.161 0.000 0.795 146 P CB 0.593 32.316 31.700 0.038 0.000 0.775 147 L N -1.336 119.883 121.223 -0.007 0.000 2.591 147 L HA 0.142 4.482 4.340 0.000 0.000 0.228 147 L C 1.693 178.548 176.870 -0.026 0.000 1.133 147 L CA -0.313 54.474 54.840 -0.088 0.000 0.880 147 L CB -0.440 41.503 42.059 -0.192 0.000 1.033 147 L HN -0.097 nan 8.230 nan 0.000 0.450 148 R N 1.317 121.844 120.500 0.045 0.000 2.522 148 R HA 0.345 4.685 4.340 0.000 0.000 0.284 148 R C 0.234 176.551 176.300 0.029 0.000 1.032 148 R CA 1.001 57.132 56.100 0.051 0.000 1.049 148 R CB 0.240 30.597 30.300 0.094 0.000 0.956 148 R HN 0.230 nan 8.270 nan 0.000 0.422 149 G N 4.167 112.971 108.800 0.006 0.000 2.408 149 G HA2 -0.131 3.829 3.960 0.000 0.000 0.682 149 G HA3 -0.131 3.829 3.960 0.000 0.000 0.682 149 G C -2.727 172.161 174.900 -0.021 0.000 1.303 149 G CA -0.817 44.276 45.100 -0.011 0.000 0.966 149 G HN 0.602 nan 8.290 nan 0.000 0.560 150 P HA 0.241 nan 4.420 nan 0.000 0.268 150 P C -0.237 177.056 177.300 -0.011 0.000 1.205 150 P CA -0.124 62.963 63.100 -0.021 0.000 0.771 150 P CB 0.675 32.366 31.700 -0.015 0.000 0.858 151 N N 1.846 120.530 118.700 -0.027 0.000 2.520 151 N HA 0.072 4.812 4.740 0.000 0.000 0.273 151 N C -0.344 175.193 175.510 0.045 0.000 1.155 151 N CA -0.198 52.853 53.050 0.002 0.000 0.967 151 N CB 0.458 38.924 38.487 -0.036 0.000 1.092 151 N HN 0.292 nan 8.380 nan 0.000 0.457 152 E N 2.095 122.372 120.200 0.129 0.000 1.993 152 E HA 0.110 4.460 4.350 0.000 0.000 0.271 152 E C 0.045 176.685 176.600 0.066 0.000 1.008 152 E CA -0.003 56.458 56.400 0.102 0.000 0.814 152 E CB 0.159 30.008 29.700 0.248 0.000 1.098 152 E HN 0.597 nan 8.360 nan 0.000 0.407 153 E N 2.980 123.158 120.200 -0.038 0.000 2.267 153 E HA -0.189 4.161 4.350 0.000 0.000 0.197 153 E C 1.134 177.652 176.600 -0.137 0.000 0.998 153 E CA 0.647 57.007 56.400 -0.067 0.000 0.830 153 E CB 0.150 29.802 29.700 -0.080 0.000 0.751 153 E HN 0.445 nan 8.360 nan 0.000 0.491 154 R N -0.689 119.648 120.500 -0.272 0.000 2.280 154 R HA -0.061 4.279 4.340 0.000 0.000 0.207 154 R C 1.202 177.298 176.300 -0.339 0.000 1.043 154 R CA 0.682 56.542 56.100 -0.400 0.000 1.006 154 R CB 0.113 29.936 30.300 -0.795 0.000 0.885 154 R HN 0.135 nan 8.270 nan 0.000 0.467 155 F N -1.345 118.560 119.950 -0.075 0.000 2.490 155 F HA 0.352 4.879 4.527 0.000 0.000 0.280 155 F C 1.371 176.972 175.800 -0.333 0.000 1.030 155 F CA 0.620 58.557 58.000 -0.103 0.000 1.367 155 F CB 0.170 39.175 39.000 0.008 0.000 1.131 155 F HN -0.014 nan 8.300 nan 0.000 0.632 156 G N -0.712 107.918 108.800 -0.283 0.000 2.489 156 G HA2 0.461 4.421 3.960 0.000 0.000 0.305 156 G HA3 0.461 4.421 3.960 0.000 0.000 0.305 156 G C -1.549 173.216 174.900 -0.225 0.000 1.311 156 G CA -0.170 44.570 45.100 -0.600 0.000 0.813 156 G HN 0.145 nan 8.290 nan 0.000 0.480 157 V N -1.222 118.622 119.914 -0.116 0.000 3.083 157 V HA 0.660 4.780 4.120 0.000 0.000 0.306 157 V C 1.816 177.976 176.094 0.110 0.000 1.077 157 V CA 0.243 62.564 62.300 0.035 0.000 1.073 157 V CB 1.408 33.255 31.823 0.042 0.000 1.081 157 V HN 0.980 nan 8.190 nan 0.000 0.474 158 R N 1.909 122.368 120.500 -0.069 0.000 2.081 158 R HA 0.043 4.383 4.340 0.000 0.000 0.235 158 R C 0.424 176.437 176.300 -0.478 0.000 1.131 158 R CA 1.786 57.667 56.100 -0.366 0.000 0.960 158 R CB -0.421 29.471 30.300 -0.681 0.000 0.856 158 R HN 0.714 nan 8.270 nan 0.000 0.436 159 F N 2.732 122.734 119.950 0.086 0.000 2.371 159 F HA 0.419 4.947 4.527 0.000 0.000 0.343 159 F C -1.961 173.887 175.800 0.080 0.000 1.150 159 F CA -2.871 55.172 58.000 0.073 0.000 1.220 159 F CB 0.869 39.901 39.000 0.053 0.000 1.475 159 F HN 0.030 nan 8.300 nan 0.000 0.521 160 P HA 0.376 nan 4.420 nan 0.000 0.275 160 P C -0.486 176.899 177.300 0.142 0.000 1.227 160 P CA -0.218 62.987 63.100 0.175 0.000 0.781 160 P CB 1.633 33.455 31.700 0.204 0.000 0.906 161 A N 3.457 126.338 122.820 0.102 0.000 2.340 161 A HA 0.471 4.791 4.320 0.000 0.000 0.268 161 A C 0.868 178.483 177.584 0.052 0.000 1.100 161 A CA -0.328 51.754 52.037 0.076 0.000 0.803 161 A CB 0.200 19.233 19.000 0.056 0.000 1.043 161 A HN 0.541 nan 8.150 nan 0.000 0.488 162 M N 1.603 121.227 119.600 0.041 0.000 2.300 162 M HA 0.027 4.507 4.480 0.000 0.000 0.313 162 M C 1.687 177.971 176.300 -0.026 0.000 0.988 162 M CA 0.764 56.066 55.300 0.004 0.000 1.012 162 M CB -0.437 32.179 32.600 0.026 0.000 1.586 162 M HN 0.919 nan 8.290 nan 0.000 0.562 163 S N 0.917 116.619 115.700 0.005 0.000 2.474 163 S HA -0.092 4.378 4.470 0.000 0.000 0.235 163 S C 0.821 175.433 174.600 0.020 0.000 0.997 163 S CA 1.315 59.521 58.200 0.011 0.000 0.949 163 S CB -0.490 62.725 63.200 0.025 0.000 0.766 163 S HN 0.516 nan 8.310 nan 0.000 0.517 164 D N 0.199 120.605 120.400 0.010 0.000 2.696 164 D HA 0.503 5.143 4.640 0.000 0.000 0.269 164 D C 1.159 177.451 176.300 -0.013 0.000 1.319 164 D CA 0.144 54.156 54.000 0.021 0.000 0.826 164 D CB 0.091 40.904 40.800 0.022 0.000 1.086 164 D HN 0.297 nan 8.370 nan 0.000 0.481 165 A N -0.038 122.737 122.820 -0.075 0.000 1.933 165 A HA -0.108 4.212 4.320 0.000 0.000 0.218 165 A C 0.332 177.695 177.584 -0.368 0.000 1.175 165 A CA 0.720 52.604 52.037 -0.255 0.000 0.628 165 A CB -0.736 18.013 19.000 -0.419 0.000 0.814 165 A HN 0.328 nan 8.150 nan 0.000 0.444 166 Y N 0.830 121.138 120.300 0.015 0.000 2.454 166 Y HA 0.358 4.908 4.550 0.000 0.000 0.345 166 Y C 0.061 176.007 175.900 0.077 0.000 0.970 166 Y CA -1.464 56.663 58.100 0.044 0.000 1.204 166 Y CB -0.003 38.470 38.460 0.023 0.000 1.122 166 Y HN 0.253 nan 8.280 nan 0.000 0.514 167 D N 2.650 123.154 120.400 0.172 0.000 2.662 167 D HA -0.121 4.519 4.640 0.000 0.000 0.233 167 D C 1.448 177.857 176.300 0.182 0.000 1.129 167 D CA 0.630 54.721 54.000 0.151 0.000 0.851 167 D CB 0.744 41.626 40.800 0.138 0.000 1.152 167 D HN 0.600 nan 8.370 nan 0.000 0.507 168 R N 2.882 123.462 120.500 0.132 0.000 2.066 168 R HA -0.143 4.197 4.340 0.000 0.000 0.232 168 R C 1.001 177.372 176.300 0.119 0.000 1.131 168 R CA 1.394 57.570 56.100 0.127 0.000 0.955 168 R CB 0.067 30.421 30.300 0.090 0.000 0.851 168 R HN 0.546 nan 8.270 nan 0.000 0.432 169 D N 0.439 120.890 120.400 0.086 0.000 2.123 169 D HA -0.207 4.433 4.640 0.000 0.000 0.196 169 D C 1.943 178.277 176.300 0.058 0.000 0.992 169 D CA 1.496 55.534 54.000 0.063 0.000 0.833 169 D CB -0.163 40.659 40.800 0.036 0.000 0.954 169 D HN 0.339 nan 8.370 nan 0.000 0.455 170 M N -0.020 119.616 119.600 0.060 0.000 2.159 170 M HA -0.103 4.377 4.480 0.000 0.000 0.263 170 M C 2.218 178.552 176.300 0.055 0.000 1.063 170 M CA 1.140 56.426 55.300 -0.023 0.000 1.110 170 M CB -0.041 32.532 32.600 -0.046 0.000 1.374 170 M HN -0.072 nan 8.290 nan 0.000 0.411 171 R N -0.399 120.251 120.500 0.250 0.000 2.092 171 R HA -0.128 4.212 4.340 0.000 0.000 0.231 171 R C 2.344 178.822 176.300 0.298 0.000 1.119 171 R CA 0.925 57.229 56.100 0.339 0.000 0.970 171 R CB -0.292 30.198 30.300 0.318 0.000 0.864 171 R HN 0.366 nan 8.270 nan 0.000 0.440 172 Q N 1.571 121.502 119.800 0.218 0.000 2.050 172 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 172 Q C 1.559 177.667 176.000 0.180 0.000 0.980 172 Q CA 1.729 57.653 55.803 0.201 0.000 0.840 172 Q CB 0.102 28.905 28.738 0.109 0.000 0.898 172 Q HN 0.252 nan 8.270 nan 0.000 0.424 173 K N -0.184 120.272 120.400 0.093 0.000 2.211 173 K HA -0.034 4.286 4.320 0.000 0.000 0.203 173 K C 2.054 178.686 176.600 0.054 0.000 1.050 173 K CA 0.840 57.153 56.287 0.044 0.000 0.945 173 K CB -0.101 32.378 32.500 -0.035 0.000 0.732 173 K HN 0.193 nan 8.250 nan 0.000 0.451 174 A N 1.071 123.921 122.820 0.049 0.000 1.902 174 A HA -0.204 4.116 4.320 0.000 0.000 0.217 174 A C 1.633 179.324 177.584 0.178 0.000 1.181 174 A CA 1.533 53.626 52.037 0.092 0.000 0.623 174 A CB -0.699 18.409 19.000 0.179 0.000 0.818 174 A HN 0.323 nan 8.150 nan 0.000 0.443 175 H N -0.523 118.653 119.070 0.177 0.000 2.423 175 H HA -0.018 4.538 4.556 0.000 0.000 0.297 175 H C 2.524 177.972 175.328 0.200 0.000 1.075 175 H CA 1.586 57.732 56.048 0.163 0.000 1.342 175 H CB 0.071 29.884 29.762 0.084 0.000 1.395 175 H HN 0.478 nan 8.280 nan 0.000 0.530 176 S N -0.455 115.398 115.700 0.255 0.000 2.368 176 S HA -0.150 4.320 4.470 0.000 0.000 0.224 176 S C 2.140 176.839 174.600 0.165 0.000 1.029 176 S CA 1.590 59.894 58.200 0.172 0.000 0.988 176 S CB -0.261 63.003 63.200 0.108 0.000 0.838 176 S HN 0.478 nan 8.310 nan 0.000 0.462 177 T N 1.279 115.938 114.554 0.175 0.000 2.788 177 T HA -0.127 4.223 4.350 0.000 0.000 0.268 177 T C 1.325 176.168 174.700 0.240 0.000 1.044 177 T CA 0.886 63.085 62.100 0.165 0.000 1.139 177 T CB -0.307 68.641 68.868 0.134 0.000 0.867 177 T HN 0.559 nan 8.240 nan 0.000 0.454 178 W N 2.361 123.736 121.300 0.126 0.000 2.338 178 W HA -0.232 4.428 4.660 0.000 0.000 0.304 178 W C 2.632 179.167 176.519 0.026 0.000 1.212 178 W CA 2.089 59.466 57.345 0.053 0.000 1.264 178 W CB -0.286 29.164 29.460 -0.017 0.000 1.142 178 W HN 0.324 nan 8.180 nan 0.000 0.512 179 K N 0.725 121.245 120.400 0.201 0.000 2.097 179 K HA -0.218 4.102 4.320 0.000 0.000 0.205 179 K C 1.772 178.367 176.600 -0.008 0.000 1.050 179 K CA 1.880 58.218 56.287 0.085 0.000 0.938 179 K CB -1.192 31.380 32.500 0.120 0.000 0.718 179 K HN 0.498 nan 8.250 nan 0.000 0.442 180 Q N -0.737 119.068 119.800 0.009 0.000 2.224 180 Q HA 0.075 4.415 4.340 0.000 0.000 0.203 180 Q C 2.232 178.189 176.000 -0.071 0.000 0.970 180 Q CA 1.517 57.309 55.803 -0.019 0.000 0.865 180 Q CB -0.155 28.586 28.738 0.004 0.000 0.922 180 Q HN 0.616 nan 8.270 nan 0.000 0.445 181 M N -1.059 118.461 119.600 -0.134 0.000 2.492 181 M HA 0.075 4.555 4.480 0.000 0.000 0.262 181 M C 0.883 177.025 176.300 -0.263 0.000 1.090 181 M CA 0.666 55.836 55.300 -0.216 0.000 1.110 181 M CB 0.286 32.682 32.600 -0.339 0.000 1.407 181 M HN 0.314 nan 8.290 nan 0.000 0.470 182 G N 2.213 110.868 108.800 -0.243 0.000 2.338 182 G HA2 -0.191 3.769 3.960 0.000 0.000 0.296 182 G HA3 -0.191 3.769 3.960 0.000 0.000 0.296 182 G C -0.348 174.393 174.900 -0.266 0.000 1.040 182 G CA -0.120 44.861 45.100 -0.197 0.000 1.004 182 G HN 0.402 nan 8.290 nan 0.000 0.509 183 E N -0.711 119.207 120.200 -0.471 0.000 2.373 183 E HA 0.509 4.859 4.350 0.000 0.000 0.263 183 E C 1.506 178.019 176.600 -0.145 0.000 1.073 183 E CA 0.387 56.514 56.400 -0.455 0.000 0.894 183 E CB 0.495 29.591 29.700 -1.006 0.000 1.008 183 E HN 0.677 nan 8.360 nan 0.000 0.420 184 Q N 3.731 123.493 119.800 -0.064 0.000 2.033 184 Q HA -0.045 4.295 4.340 0.000 0.000 0.196 184 Q C 1.023 177.075 176.000 0.085 0.000 0.970 184 Q CA 1.022 56.830 55.803 0.009 0.000 0.828 184 Q CB -0.253 28.484 28.738 -0.002 0.000 0.895 184 Q HN 0.221 nan 8.270 nan 0.000 0.440 185 R N 1.352 121.930 120.500 0.130 0.000 2.539 185 R HA 0.345 4.685 4.340 0.000 0.000 0.275 185 R C -0.271 176.209 176.300 0.300 0.000 1.077 185 R CA -0.331 55.867 56.100 0.163 0.000 1.097 185 R CB 0.917 31.295 30.300 0.129 0.000 1.018 185 R HN 0.600 nan 8.270 nan 0.000 0.483 186 E N 1.161 121.449 120.200 0.147 0.000 2.374 186 E HA 0.087 4.437 4.350 0.000 0.000 0.260 186 E C -0.909 175.535 176.600 -0.260 0.000 1.101 186 E CA -0.605 55.843 56.400 0.079 0.000 0.907 186 E CB 0.582 30.300 29.700 0.031 0.000 1.014 186 E HN 0.274 nan 8.360 nan 0.000 0.427 187 L N 4.151 124.968 121.223 -0.676 0.000 2.313 187 L HA 0.186 4.526 4.340 0.000 0.000 0.282 187 L C -0.390 176.177 176.870 -0.505 0.000 1.092 187 L CA 0.197 54.382 54.840 -1.091 0.000 0.831 187 L CB 0.534 41.701 42.059 -1.487 0.000 1.159 187 L HN 0.480 nan 8.230 nan 0.000 0.442 188 Q N 4.004 123.503 119.800 -0.502 0.000 2.317 188 Q HA 0.336 4.676 4.340 0.000 0.000 0.229 188 Q C -0.658 175.214 176.000 -0.213 0.000 0.984 188 Q CA -0.152 55.448 55.803 -0.338 0.000 0.911 188 Q CB 1.270 29.598 28.738 -0.684 0.000 1.217 188 Q HN 0.692 nan 8.270 nan 0.000 0.501 189 E N -0.914 119.267 120.200 -0.032 0.000 2.343 189 E HA 0.564 4.914 4.350 0.000 0.000 0.288 189 E C -1.282 175.381 176.600 0.105 0.000 0.907 189 E CA -0.320 56.097 56.400 0.027 0.000 0.792 189 E CB 1.115 30.871 29.700 0.094 0.000 1.275 189 E HN 0.736 nan 8.360 nan 0.000 0.402 190 G N 1.511 110.365 108.800 0.090 0.000 2.578 190 G HA2 0.346 4.306 3.960 0.000 0.000 0.302 190 G HA3 0.346 4.306 3.960 0.000 0.000 0.302 190 G C -1.113 173.818 174.900 0.052 0.000 1.243 190 G CA -0.525 44.641 45.100 0.110 0.000 0.843 190 G HN 0.321 nan 8.290 nan 0.000 0.486 191 T N 0.585 115.179 114.554 0.068 0.000 2.799 191 T HA 0.482 4.832 4.350 0.000 0.000 0.286 191 T C -1.277 173.497 174.700 0.123 0.000 0.973 191 T CA 0.104 62.240 62.100 0.060 0.000 1.035 191 T CB 1.054 69.951 68.868 0.048 0.000 0.932 191 T HN 0.437 nan 8.240 nan 0.000 0.469 192 Y N 3.725 124.020 120.300 -0.009 0.000 2.330 192 Y HA 0.615 5.165 4.550 0.000 0.000 0.336 192 Y C -0.560 175.364 175.900 0.040 0.000 1.036 192 Y CA -0.847 57.262 58.100 0.016 0.000 1.125 192 Y CB 0.971 39.421 38.460 -0.016 0.000 1.194 192 Y HN 0.436 nan 8.280 nan 0.000 0.469 193 V N 8.812 128.477 119.914 -0.416 0.000 2.459 193 V HA 0.470 4.590 4.120 0.000 0.000 0.295 193 V C -0.863 174.880 176.094 -0.585 0.000 1.029 193 V CA -0.813 61.291 62.300 -0.327 0.000 0.874 193 V CB 1.460 33.182 31.823 -0.167 0.000 0.985 193 V HN 0.898 nan 8.190 nan 0.000 0.438 194 M N 7.711 127.120 119.600 -0.318 0.000 2.268 194 M HA 0.595 5.075 4.480 0.000 0.000 0.344 194 M C -1.668 174.579 176.300 -0.089 0.000 1.106 194 M CA -0.486 54.696 55.300 -0.196 0.000 1.010 194 M CB 1.319 33.912 32.600 -0.013 0.000 1.649 194 M HN 0.700 nan 8.290 nan 0.000 0.443 195 L N 2.719 123.925 121.223 -0.029 0.000 2.303 195 L HA 0.815 5.155 4.340 0.000 0.000 0.256 195 L C 0.814 177.736 176.870 0.086 0.000 1.034 195 L CA -0.636 54.217 54.840 0.022 0.000 0.832 195 L CB 0.044 42.106 42.059 0.005 0.000 1.403 195 L HN 0.680 nan 8.230 nan 0.000 0.419 196 G N -0.821 108.035 108.800 0.093 0.000 2.402 196 G HA2 0.387 4.347 3.960 0.000 0.000 0.216 196 G HA3 0.387 4.347 3.960 0.000 0.000 0.216 196 G C 0.754 175.748 174.900 0.156 0.000 1.162 196 G CA 0.837 46.011 45.100 0.124 0.000 0.777 196 G HN 1.453 nan 8.290 nan 0.000 0.539 197 G N 0.133 108.973 108.800 0.067 0.000 2.693 197 G HA2 -0.128 3.832 3.960 0.000 0.000 0.226 197 G HA3 -0.128 3.832 3.960 0.000 0.000 0.226 197 G C -0.965 173.908 174.900 -0.045 0.000 1.354 197 G CA 0.205 45.291 45.100 -0.023 0.000 0.873 197 G HN 0.427 nan 8.290 nan 0.000 0.562 198 P HA 0.084 nan 4.420 nan 0.000 0.251 198 P C 0.550 177.559 177.300 -0.485 0.000 1.223 198 P CA 0.555 63.362 63.100 -0.489 0.000 0.796 198 P CB -0.216 31.110 31.700 -0.623 0.000 1.068 199 N N 0.604 119.128 118.700 -0.295 0.000 2.444 199 N HA 0.011 4.751 4.740 0.000 0.000 0.255 199 N C -0.480 174.884 175.510 -0.244 0.000 1.255 199 N CA -0.217 52.681 53.050 -0.254 0.000 0.933 199 N CB 0.501 38.929 38.487 -0.097 0.000 1.143 199 N HN -0.190 nan 8.380 nan 0.000 0.453 200 F N 0.307 120.227 119.950 -0.049 0.000 2.380 200 F HA 0.171 4.698 4.527 0.000 0.000 0.325 200 F C 0.965 176.754 175.800 -0.018 0.000 1.136 200 F CA -0.385 57.597 58.000 -0.029 0.000 1.171 200 F CB 0.381 39.371 39.000 -0.018 0.000 1.230 200 F HN 0.415 nan 8.300 nan 0.000 0.554 201 E N -0.129 120.196 120.200 0.208 0.000 2.390 201 E HA 0.220 4.570 4.350 0.000 0.000 0.261 201 E C 0.162 176.810 176.600 0.079 0.000 1.076 201 E CA -0.278 56.184 56.400 0.103 0.000 0.905 201 E CB 0.163 29.905 29.700 0.070 0.000 0.984 201 E HN 0.578 nan 8.360 nan 0.000 0.427 202 T N -1.877 112.712 114.554 0.058 0.000 2.816 202 T HA 0.141 4.491 4.350 0.000 0.000 0.282 202 T C 1.246 175.957 174.700 0.019 0.000 0.993 202 T CA -0.792 61.341 62.100 0.056 0.000 0.994 202 T CB 0.725 69.636 68.868 0.072 0.000 1.025 202 T HN 0.126 nan 8.240 nan 0.000 0.529 203 V N 1.558 121.468 119.914 -0.006 0.000 2.343 203 V HA -0.132 3.988 4.120 0.000 0.000 0.247 203 V C 3.119 179.160 176.094 -0.089 0.000 1.051 203 V CA 2.337 64.559 62.300 -0.130 0.000 1.036 203 V CB -1.670 29.904 31.823 -0.415 0.000 0.654 203 V HN 1.079 nan 8.190 nan 0.000 0.451 204 A N -0.297 122.528 122.820 0.008 0.000 1.908 204 A HA -0.265 4.055 4.320 0.000 0.000 0.218 204 A C 2.159 179.753 177.584 0.018 0.000 1.181 204 A CA 2.021 54.081 52.037 0.039 0.000 0.627 204 A CB -0.480 18.579 19.000 0.099 0.000 0.818 204 A HN 0.650 nan 8.150 nan 0.000 0.445 205 E N -0.975 119.239 120.200 0.022 0.000 2.106 205 E HA -0.159 4.191 4.350 0.000 0.000 0.192 205 E C 2.033 178.634 176.600 0.002 0.000 0.984 205 E CA 1.165 57.577 56.400 0.019 0.000 0.806 205 E CB -0.358 29.359 29.700 0.028 0.000 0.750 205 E HN 0.678 nan 8.360 nan 0.000 0.458 206 C N 0.591 119.883 119.300 -0.013 0.000 2.446 206 C HA -0.051 4.409 4.460 0.000 0.000 0.277 206 C C 2.547 177.513 174.990 -0.040 0.000 1.275 206 C CA 0.456 59.457 59.018 -0.029 0.000 1.727 206 C CB -0.786 26.927 27.740 -0.045 0.000 2.010 206 C HN 0.381 nan 8.230 nan 0.000 0.486 207 R N 0.391 120.863 120.500 -0.046 0.000 2.081 207 R HA -0.104 4.236 4.340 0.000 0.000 0.235 207 R C 2.222 178.508 176.300 -0.023 0.000 1.131 207 R CA 1.152 57.225 56.100 -0.045 0.000 0.960 207 R CB -0.528 29.744 30.300 -0.048 0.000 0.856 207 R HN 0.554 nan 8.270 nan 0.000 0.436 208 L N 1.041 122.259 121.223 -0.009 0.000 1.994 208 L HA -0.196 4.144 4.340 0.000 0.000 0.208 208 L C 2.080 178.952 176.870 0.004 0.000 1.071 208 L CA 1.506 56.349 54.840 0.005 0.000 0.745 208 L CB -0.196 41.873 42.059 0.017 0.000 0.892 208 L HN 0.192 nan 8.230 nan 0.000 0.431 209 L N -0.363 120.859 121.223 -0.002 0.000 2.083 209 L HA -0.218 4.122 4.340 0.000 0.000 0.209 209 L C 2.796 179.655 176.870 -0.018 0.000 1.083 209 L CA 1.092 55.928 54.840 -0.007 0.000 0.752 209 L CB -0.568 41.480 42.059 -0.019 0.000 0.899 209 L HN 0.302 nan 8.230 nan 0.000 0.433 210 R N 0.931 121.412 120.500 -0.032 0.000 2.092 210 R HA -0.115 4.225 4.340 0.000 0.000 0.231 210 R C 1.721 178.002 176.300 -0.032 0.000 1.119 210 R CA 1.661 57.732 56.100 -0.047 0.000 0.970 210 R CB -0.639 29.622 30.300 -0.064 0.000 0.864 210 R HN 0.437 nan 8.270 nan 0.000 0.440 211 N N -0.345 118.343 118.700 -0.019 0.000 2.459 211 N HA -0.037 4.703 4.740 0.000 0.000 0.181 211 N C 1.003 176.516 175.510 0.004 0.000 1.046 211 N CA 0.524 53.569 53.050 -0.009 0.000 0.904 211 N CB 0.045 38.529 38.487 -0.005 0.000 0.964 211 N HN 0.202 nan 8.380 nan 0.000 0.444 212 L N -0.429 120.802 121.223 0.012 0.000 2.554 212 L HA 0.104 4.444 4.340 0.000 0.000 0.226 212 L C 1.275 178.163 176.870 0.031 0.000 1.137 212 L CA 0.268 55.128 54.840 0.034 0.000 0.863 212 L CB -0.004 42.087 42.059 0.054 0.000 0.985 212 L HN 0.269 nan 8.230 nan 0.000 0.451 213 G N -0.295 108.510 108.800 0.009 0.000 2.163 213 G HA2 -0.195 3.765 3.960 0.000 0.000 0.213 213 G HA3 -0.195 3.765 3.960 0.000 0.000 0.213 213 G C 0.281 175.180 174.900 -0.002 0.000 0.991 213 G CA -0.114 44.989 45.100 0.004 0.000 0.653 213 G HN 0.439 nan 8.290 nan 0.000 0.518 214 A N -0.072 122.741 122.820 -0.011 0.000 2.340 214 A HA 0.654 4.974 4.320 0.000 0.000 0.268 214 A C 0.915 178.470 177.584 -0.049 0.000 1.100 214 A CA 0.505 52.532 52.037 -0.018 0.000 0.803 214 A CB 0.510 19.491 19.000 -0.031 0.000 1.043 214 A HN 0.153 nan 8.150 nan 0.000 0.488 215 D N 0.205 120.590 120.400 -0.025 0.000 2.422 215 D HA 0.335 4.976 4.640 0.000 0.000 0.218 215 D C 0.430 176.734 176.300 0.006 0.000 1.047 215 D CA 1.289 55.237 54.000 -0.085 0.000 0.885 215 D CB 0.669 41.478 40.800 0.014 0.000 1.035 215 D HN 0.672 nan 8.370 nan 0.000 0.502 216 A N 0.645 123.519 122.820 0.090 0.000 2.549 216 A HA 0.556 4.876 4.320 0.000 0.000 0.297 216 A C -1.449 176.110 177.584 -0.041 0.000 1.061 216 A CA -0.574 51.541 52.037 0.130 0.000 0.690 216 A CB 2.440 21.620 19.000 0.300 0.000 1.287 216 A HN -0.068 nan 8.150 nan 0.000 0.402 217 V N 1.348 121.226 119.914 -0.059 0.000 2.540 217 V HA 0.906 5.026 4.120 0.000 0.000 0.302 217 V C 0.186 176.201 176.094 -0.131 0.000 1.035 217 V CA 0.737 62.915 62.300 -0.202 0.000 0.873 217 V CB 1.524 33.296 31.823 -0.086 0.000 0.992 217 V HN 1.788 nan 8.190 nan 0.000 0.428 218 G N 4.582 113.189 108.800 -0.323 0.000 2.788 218 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 218 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 218 G C -0.688 174.274 174.900 0.103 0.000 1.392 218 G CA -0.713 44.425 45.100 0.064 0.000 0.810 218 G HN 0.668 nan 8.290 nan 0.000 0.508 219 M N 1.304 121.064 119.600 0.268 0.000 2.685 219 M HA 0.325 4.805 4.480 0.000 0.000 0.355 219 M C 0.463 176.969 176.300 0.342 0.000 1.197 219 M CA -0.292 55.182 55.300 0.290 0.000 0.947 219 M CB 0.662 33.484 32.600 0.370 0.000 1.346 219 M HN 0.607 nan 8.290 nan 0.000 0.516 220 S N -2.751 113.151 115.700 0.337 0.000 3.003 220 S HA 0.607 5.078 4.470 0.000 0.000 0.313 220 S C 0.571 175.240 174.600 0.115 0.000 1.230 220 S CA 0.269 58.588 58.200 0.198 0.000 0.977 220 S CB 1.453 64.746 63.200 0.154 0.000 1.340 220 S HN 0.223 nan 8.310 nan 0.000 0.608 221 T N 0.331 114.860 114.554 -0.042 0.000 12.724 221 T HA -0.280 4.070 4.350 0.000 0.000 0.418 221 T C 1.416 176.037 174.700 -0.133 0.000 1.446 221 T CA 1.911 63.933 62.100 -0.131 0.000 2.382 221 T CB -2.253 66.436 68.868 -0.297 0.000 2.829 221 T HN 1.055 nan 8.240 nan 0.000 0.744 222 V N 3.004 122.847 119.914 -0.118 0.000 2.278 222 V HA -0.191 3.929 4.120 0.000 0.000 0.251 222 V C -0.202 175.697 176.094 -0.325 0.000 1.062 222 V CA 2.889 65.021 62.300 -0.280 0.000 1.038 222 V CB -1.592 29.991 31.823 -0.400 0.000 0.646 222 V HN 0.461 nan 8.190 nan 0.000 0.447 223 P HA -0.141 nan 4.420 nan 0.000 0.216 223 P C 1.557 178.693 177.300 -0.274 0.000 1.150 223 P CA 1.385 64.186 63.100 -0.499 0.000 0.837 223 P CB -0.007 31.220 31.700 -0.787 0.000 0.786 224 E N -0.739 119.340 120.200 -0.201 0.000 2.072 224 E HA -0.106 4.244 4.350 0.000 0.000 0.191 224 E C 1.964 178.495 176.600 -0.115 0.000 0.985 224 E CA 0.932 57.250 56.400 -0.137 0.000 0.801 224 E CB -0.671 28.962 29.700 -0.112 0.000 0.750 224 E HN 0.019 nan 8.360 nan 0.000 0.452 225 V N 1.309 121.156 119.914 -0.112 0.000 2.358 225 V HA -0.248 3.873 4.120 0.000 0.000 0.246 225 V C 2.193 178.239 176.094 -0.080 0.000 1.047 225 V CA 1.449 63.690 62.300 -0.098 0.000 1.035 225 V CB -0.376 31.408 31.823 -0.065 0.000 0.658 225 V HN 0.279 nan 8.190 nan 0.000 0.452 226 I N -0.310 120.215 120.570 -0.075 0.000 2.179 226 I HA -0.222 3.948 4.170 0.000 0.000 0.242 226 I C 2.385 178.476 176.117 -0.044 0.000 1.088 226 I CA 1.393 62.666 61.300 -0.045 0.000 1.357 226 I CB -0.411 37.539 38.000 -0.084 0.000 1.051 226 I HN 0.151 nan 8.210 nan 0.000 0.409 227 V N 0.981 120.843 119.914 -0.086 0.000 2.407 227 V HA -0.272 3.848 4.120 0.000 0.000 0.248 227 V C 2.670 178.733 176.094 -0.052 0.000 1.055 227 V CA 1.871 64.121 62.300 -0.083 0.000 1.049 227 V CB -0.933 30.808 31.823 -0.137 0.000 0.662 227 V HN 0.487 nan 8.190 nan 0.000 0.455 228 A N -0.015 122.767 122.820 -0.063 0.000 1.877 228 A HA -0.185 4.135 4.320 0.000 0.000 0.216 228 A C 2.354 179.922 177.584 -0.027 0.000 1.186 228 A CA 1.437 53.445 52.037 -0.048 0.000 0.620 228 A CB -0.445 18.526 19.000 -0.049 0.000 0.822 228 A HN 0.384 nan 8.150 nan 0.000 0.443 229 R N -0.728 119.757 120.500 -0.026 0.000 2.096 229 R HA -0.131 4.209 4.340 0.000 0.000 0.235 229 R C 2.128 178.445 176.300 0.030 0.000 1.127 229 R CA 1.512 57.604 56.100 -0.014 0.000 0.968 229 R CB -1.248 29.035 30.300 -0.029 0.000 0.861 229 R HN 0.858 nan 8.270 nan 0.000 0.440 230 H N 0.539 119.584 119.070 -0.042 0.000 2.352 230 H HA -0.129 4.427 4.556 0.000 0.000 0.299 230 H C 1.350 176.675 175.328 -0.005 0.000 1.097 230 H CA 1.925 57.959 56.048 -0.024 0.000 1.311 230 H CB 0.221 29.958 29.762 -0.041 0.000 1.377 230 H HN 0.342 nan 8.280 nan 0.000 0.504 231 C N -0.599 118.669 119.300 -0.054 0.000 2.625 231 C HA 0.564 5.024 4.460 0.000 0.000 0.285 231 C C 1.675 176.648 174.990 -0.028 0.000 1.279 231 C CA 0.251 59.233 59.018 -0.060 0.000 1.698 231 C CB -0.617 27.117 27.740 -0.010 0.000 1.821 231 C HN 0.754 nan 8.230 nan 0.000 0.600 232 G N 0.884 109.662 108.800 -0.036 0.000 2.157 232 G HA2 -0.203 3.757 3.960 0.000 0.000 0.248 232 G HA3 -0.203 3.757 3.960 0.000 0.000 0.248 232 G C -0.127 174.769 174.900 -0.007 0.000 0.979 232 G CA 0.190 45.278 45.100 -0.020 0.000 0.650 232 G HN 0.648 nan 8.290 nan 0.000 0.529 233 L N 0.511 121.729 121.223 -0.007 0.000 2.439 233 L HA 0.398 4.738 4.340 0.000 0.000 0.269 233 L C 1.365 178.231 176.870 -0.007 0.000 1.179 233 L CA -0.677 54.163 54.840 -0.000 0.000 0.828 233 L CB 0.721 42.783 42.059 0.005 0.000 1.106 233 L HN 0.296 nan 8.230 nan 0.000 0.467 234 R N 1.810 122.313 120.500 0.004 0.000 2.441 234 R HA 0.510 4.850 4.340 0.000 0.000 0.284 234 R C -1.349 174.963 176.300 0.020 0.000 1.070 234 R CA -0.435 55.672 56.100 0.011 0.000 1.047 234 R CB 1.047 31.359 30.300 0.020 0.000 1.016 234 R HN 0.427 nan 8.270 nan 0.000 0.477 235 V N 5.409 125.334 119.914 0.018 0.000 2.656 235 V HA 0.488 4.609 4.120 0.000 0.000 0.307 235 V C -1.084 175.114 176.094 0.173 0.000 1.051 235 V CA -0.713 61.605 62.300 0.029 0.000 0.893 235 V CB 1.569 33.314 31.823 -0.131 0.000 0.999 235 V HN 0.698 nan 8.190 nan 0.000 0.426 236 F N 2.866 122.852 119.950 0.061 0.000 2.561 236 F HA 0.900 5.427 4.527 0.000 0.000 0.313 236 F C 0.092 175.982 175.800 0.151 0.000 1.126 236 F CA -0.230 57.852 58.000 0.138 0.000 0.918 236 F CB 2.080 41.136 39.000 0.093 0.000 1.199 236 F HN 0.669 nan 8.300 nan 0.000 0.444 237 G N 4.193 112.643 108.800 -0.584 0.000 2.690 237 G HA2 0.693 4.653 3.960 0.000 0.000 0.291 237 G HA3 0.693 4.653 3.960 0.000 0.000 0.291 237 G C -2.155 172.428 174.900 -0.528 0.000 1.403 237 G CA -0.718 44.089 45.100 -0.489 0.000 0.864 237 G HN 0.956 nan 8.290 nan 0.000 0.480 238 F N -1.241 118.471 119.950 -0.397 0.000 2.693 238 F HA 0.830 5.357 4.527 0.000 0.000 0.309 238 F C -0.640 175.051 175.800 -0.182 0.000 1.129 238 F CA -1.257 56.571 58.000 -0.288 0.000 0.948 238 F CB 1.486 40.377 39.000 -0.182 0.000 1.315 238 F HN 0.450 nan 8.300 nan 0.000 0.447 239 S N 2.034 117.794 115.700 0.101 0.000 2.503 239 S HA 0.662 5.132 4.470 0.000 0.000 0.301 239 S C -1.318 173.381 174.600 0.166 0.000 1.087 239 S CA -0.643 57.600 58.200 0.071 0.000 1.042 239 S CB 1.753 65.009 63.200 0.093 0.000 1.043 239 S HN 0.809 nan 8.310 nan 0.000 0.489 240 L N 4.236 125.554 121.223 0.159 0.000 2.264 240 L HA 0.485 4.825 4.340 0.000 0.000 0.289 240 L C -0.804 176.121 176.870 0.092 0.000 1.044 240 L CA -0.302 54.616 54.840 0.130 0.000 0.807 240 L CB 0.205 42.354 42.059 0.150 0.000 1.192 240 L HN 0.496 nan 8.230 nan 0.000 0.425 241 I N 5.651 126.248 120.570 0.045 0.000 2.389 241 I HA 0.061 4.231 4.170 0.000 0.000 0.295 241 I C 1.443 177.599 176.117 0.065 0.000 1.117 241 I CA 0.268 61.610 61.300 0.070 0.000 1.317 241 I CB 0.054 38.082 38.000 0.047 0.000 1.431 241 I HN 0.816 nan 8.210 nan 0.000 0.521 242 T N 2.155 116.758 114.554 0.081 0.000 3.081 242 T HA 0.076 4.426 4.350 0.000 0.000 0.255 242 T C 0.608 175.327 174.700 0.032 0.000 1.113 242 T CA -0.040 62.096 62.100 0.059 0.000 1.082 242 T CB -0.019 68.895 68.868 0.077 0.000 0.939 242 T HN 0.665 nan 8.240 nan 0.000 0.506 243 N N -0.138 118.583 118.700 0.036 0.000 2.935 243 N HA 0.198 4.938 4.740 0.000 0.000 0.248 243 N C -2.123 173.395 175.510 0.014 0.000 1.276 243 N CA -0.848 52.200 53.050 -0.003 0.000 0.906 243 N CB 1.481 39.929 38.487 -0.066 0.000 1.564 243 N HN 0.060 nan 8.380 nan 0.000 0.500 244 K N 1.085 121.482 120.400 -0.004 0.000 2.253 244 K HA 0.314 4.634 4.320 0.000 0.000 0.277 244 K C 0.405 176.984 176.600 -0.035 0.000 1.053 244 K CA -0.827 55.461 56.287 0.002 0.000 0.892 244 K CB 1.546 34.048 32.500 0.004 0.000 1.102 244 K HN 0.496 nan 8.250 nan 0.000 0.469 245 V N 1.532 121.426 119.914 -0.033 0.000 2.872 245 V HA 0.100 4.220 4.120 0.000 0.000 0.307 245 V C 0.454 176.509 176.094 -0.066 0.000 1.072 245 V CA -0.576 61.691 62.300 -0.054 0.000 1.148 245 V CB 0.166 31.968 31.823 -0.034 0.000 0.954 245 V HN 0.485 nan 8.190 nan 0.000 0.490 246 I N 6.093 126.617 120.570 -0.077 0.000 2.517 246 I HA 0.144 4.314 4.170 0.000 0.000 0.285 246 I C 0.870 176.921 176.117 -0.111 0.000 1.106 246 I CA 0.251 61.500 61.300 -0.086 0.000 1.402 246 I CB 0.859 38.811 38.000 -0.080 0.000 1.399 246 I HN 0.763 nan 8.210 nan 0.000 0.535 247 M N 4.388 123.915 119.600 -0.122 0.000 2.333 247 M HA 0.133 4.613 4.480 0.000 0.000 0.257 247 M C -0.106 176.061 176.300 -0.222 0.000 1.078 247 M CA 0.178 55.388 55.300 -0.150 0.000 1.005 247 M CB -0.530 32.005 32.600 -0.108 0.000 1.444 247 M HN 0.638 nan 8.290 nan 0.000 0.496 248 D N -2.953 117.300 120.400 -0.245 0.000 2.583 248 D HA 0.262 4.902 4.640 0.000 0.000 0.248 248 D C -0.076 176.036 176.300 -0.313 0.000 1.209 248 D CA -0.662 53.153 54.000 -0.308 0.000 0.848 248 D CB 0.629 41.350 40.800 -0.132 0.000 1.431 248 D HN -0.138 nan 8.370 nan 0.000 0.436 249 Y N -0.324 119.973 120.300 -0.006 0.000 2.475 249 Y HA 0.044 4.594 4.550 0.000 0.000 0.289 249 Y C 1.908 177.805 175.900 -0.005 0.000 1.121 249 Y CA 0.611 58.708 58.100 -0.005 0.000 1.257 249 Y CB -0.028 38.430 38.460 -0.003 0.000 1.026 249 Y HN 0.551 nan 8.280 nan 0.000 0.555 250 E N -0.164 120.103 120.200 0.112 0.000 2.489 250 E HA 0.032 4.382 4.350 0.000 0.000 0.193 250 E C 0.450 177.069 176.600 0.033 0.000 1.057 250 E CA 0.164 56.604 56.400 0.067 0.000 0.866 250 E CB 0.026 29.756 29.700 0.049 0.000 0.916 250 E HN 0.146 nan 8.360 nan 0.000 0.500 251 S N -0.076 115.634 115.700 0.017 0.000 2.565 251 S HA 0.298 4.768 4.470 0.000 0.000 0.274 251 S C 0.931 175.534 174.600 0.006 0.000 1.309 251 S CA 0.600 58.798 58.200 -0.003 0.000 1.043 251 S CB 1.422 64.605 63.200 -0.029 0.000 0.939 251 S HN 0.394 nan 8.310 nan 0.000 0.504 252 Q N 3.338 123.138 119.800 -0.000 0.000 2.402 252 Q HA 0.310 4.650 4.340 0.000 0.000 0.206 252 Q C 1.107 177.102 176.000 -0.008 0.000 0.919 252 Q CA 0.629 56.433 55.803 0.001 0.000 0.923 252 Q CB -0.784 27.954 28.738 0.001 0.000 1.048 252 Q HN 1.013 nan 8.270 nan 0.000 0.515 253 G N -0.350 108.438 108.800 -0.019 0.000 2.664 253 G HA2 0.506 4.467 3.960 0.000 0.000 0.242 253 G HA3 0.506 4.467 3.960 0.000 0.000 0.242 253 G C -0.146 174.730 174.900 -0.041 0.000 1.225 253 G CA 0.527 45.607 45.100 -0.033 0.000 0.849 253 G HN 1.101 nan 8.290 nan 0.000 0.581 254 K N -0.732 119.631 120.400 -0.062 0.000 2.587 254 K HA 0.770 5.090 4.320 0.000 0.000 0.256 254 K C -0.140 176.371 176.600 -0.148 0.000 0.974 254 K CA -0.036 56.205 56.287 -0.077 0.000 0.855 254 K CB 0.770 33.248 32.500 -0.036 0.000 1.292 254 K HN 2.027 nan 8.250 nan 0.000 0.444 255 A N 2.305 124.969 122.820 -0.261 0.000 2.561 255 A HA 0.486 4.806 4.320 0.000 0.000 0.234 255 A C 0.341 177.630 177.584 -0.491 0.000 1.055 255 A CA 0.973 52.675 52.037 -0.559 0.000 0.756 255 A CB -0.556 17.802 19.000 -1.071 0.000 0.986 255 A HN 1.872 nan 8.150 nan 0.000 0.505 256 N N -0.622 117.837 118.700 -0.401 0.000 2.452 256 N HA 0.259 4.999 4.740 0.000 0.000 0.277 256 N C -0.250 175.319 175.510 0.099 0.000 1.078 256 N CA -0.620 52.407 53.050 -0.040 0.000 0.947 256 N CB 0.778 39.264 38.487 -0.002 0.000 1.655 256 N HN 0.522 nan 8.380 nan 0.000 0.490 257 H N 1.109 120.321 119.070 0.237 0.000 2.457 257 H HA -0.072 4.484 4.556 0.000 0.000 0.297 257 H C 1.956 177.345 175.328 0.101 0.000 1.092 257 H CA 2.775 58.954 56.048 0.218 0.000 1.309 257 H CB 0.123 29.994 29.762 0.181 0.000 1.382 257 H HN 0.806 nan 8.280 nan 0.000 0.535 258 E N 1.093 121.316 120.200 0.039 0.000 2.031 258 E HA -0.209 4.141 4.350 0.000 0.000 0.193 258 E C 2.124 178.681 176.600 -0.071 0.000 0.994 258 E CA 1.507 57.883 56.400 -0.039 0.000 0.800 258 E CB -0.656 29.049 29.700 0.010 0.000 0.752 258 E HN 0.828 nan 8.360 nan 0.000 0.447 259 E N -0.094 120.080 120.200 -0.043 0.000 2.110 259 E HA -0.095 4.255 4.350 0.000 0.000 0.193 259 E C 2.336 178.904 176.600 -0.053 0.000 0.988 259 E CA 1.103 57.476 56.400 -0.046 0.000 0.804 259 E CB -0.103 29.569 29.700 -0.046 0.000 0.745 259 E HN 0.377 nan 8.360 nan 0.000 0.458 260 V N 1.577 121.456 119.914 -0.058 0.000 2.343 260 V HA -0.259 3.861 4.120 0.000 0.000 0.247 260 V C 2.306 178.354 176.094 -0.077 0.000 1.051 260 V CA 1.439 63.721 62.300 -0.030 0.000 1.036 260 V CB -0.389 31.479 31.823 0.075 0.000 0.654 260 V HN 0.279 nan 8.190 nan 0.000 0.451 261 L N -0.358 120.746 121.223 -0.198 0.000 2.046 261 L HA -0.182 4.158 4.340 0.000 0.000 0.208 261 L C 2.641 179.469 176.870 -0.069 0.000 1.077 261 L CA 1.652 56.391 54.840 -0.168 0.000 0.747 261 L CB -0.518 41.395 42.059 -0.243 0.000 0.896 261 L HN 0.350 nan 8.230 nan 0.000 0.432 262 E N 0.491 120.656 120.200 -0.059 0.000 2.110 262 E HA -0.191 4.159 4.350 0.000 0.000 0.193 262 E C 2.123 178.716 176.600 -0.011 0.000 0.988 262 E CA 1.446 57.829 56.400 -0.028 0.000 0.804 262 E CB -0.104 29.581 29.700 -0.025 0.000 0.745 262 E HN 0.372 nan 8.360 nan 0.000 0.458 263 A N 0.009 122.824 122.820 -0.009 0.000 1.933 263 A HA -0.060 4.260 4.320 0.000 0.000 0.218 263 A C 2.430 180.027 177.584 0.022 0.000 1.175 263 A CA 1.770 53.812 52.037 0.008 0.000 0.628 263 A CB -1.210 17.798 19.000 0.013 0.000 0.814 263 A HN 0.401 nan 8.150 nan 0.000 0.444 264 G N -0.381 108.433 108.800 0.022 0.000 2.402 264 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 264 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 264 G C 1.630 176.552 174.900 0.037 0.000 1.162 264 G CA 1.179 46.303 45.100 0.041 0.000 0.777 264 G HN 0.596 nan 8.290 nan 0.000 0.539 265 K N -0.191 120.221 120.400 0.020 0.000 2.057 265 K HA -0.094 4.226 4.320 0.000 0.000 0.206 265 K C 2.573 179.185 176.600 0.021 0.000 1.050 265 K CA 1.333 57.631 56.287 0.019 0.000 0.935 265 K CB -0.105 32.400 32.500 0.009 0.000 0.715 265 K HN 0.218 nan 8.250 nan 0.000 0.439 266 Q N -0.298 119.513 119.800 0.017 0.000 2.170 266 Q HA -0.031 4.309 4.340 0.000 0.000 0.203 266 Q C 1.607 177.620 176.000 0.022 0.000 0.976 266 Q CA 1.694 57.506 55.803 0.015 0.000 0.858 266 Q CB 0.052 28.796 28.738 0.011 0.000 0.907 266 Q HN 0.440 nan 8.270 nan 0.000 0.433 267 A N -0.558 122.283 122.820 0.034 0.000 2.238 267 A HA 0.373 4.693 4.320 0.000 0.000 0.210 267 A C 1.985 179.606 177.584 0.061 0.000 1.179 267 A CA 0.682 52.746 52.037 0.046 0.000 0.827 267 A CB -0.331 18.706 19.000 0.060 0.000 0.856 267 A HN 0.312 nan 8.150 nan 0.000 0.488 268 A N -0.473 122.381 122.820 0.057 0.000 1.869 268 A HA -0.206 4.115 4.320 0.000 0.000 0.218 268 A C 2.398 180.021 177.584 0.064 0.000 1.203 268 A CA 3.136 55.212 52.037 0.065 0.000 0.638 268 A CB -1.211 17.818 19.000 0.048 0.000 0.831 268 A HN 0.895 nan 8.150 nan 0.000 0.450 269 Q N -0.411 119.414 119.800 0.042 0.000 2.096 269 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 269 Q C 2.200 178.223 176.000 0.038 0.000 0.982 269 Q CA 2.527 58.350 55.803 0.032 0.000 0.850 269 Q CB -0.716 28.030 28.738 0.013 0.000 0.901 269 Q HN 0.851 nan 8.270 nan 0.000 0.422 270 K N -0.333 120.087 120.400 0.033 0.000 2.025 270 K HA -0.023 4.297 4.320 0.000 0.000 0.207 270 K C 2.225 178.883 176.600 0.096 0.000 1.049 270 K CA 1.228 57.529 56.287 0.024 0.000 0.933 270 K CB -0.271 32.227 32.500 -0.003 0.000 0.714 270 K HN 0.488 nan 8.250 nan 0.000 0.438 271 L N 0.794 122.098 121.223 0.135 0.000 2.046 271 L HA -0.183 4.157 4.340 0.000 0.000 0.208 271 L C 2.370 179.391 176.870 0.250 0.000 1.077 271 L CA 1.496 56.477 54.840 0.236 0.000 0.747 271 L CB -0.448 41.772 42.059 0.267 0.000 0.896 271 L HN 0.301 nan 8.230 nan 0.000 0.432 272 E N -0.188 120.110 120.200 0.163 0.000 2.077 272 E HA -0.279 4.071 4.350 0.000 0.000 0.193 272 E C 2.533 179.197 176.600 0.108 0.000 0.989 272 E CA 1.569 58.043 56.400 0.124 0.000 0.800 272 E CB -0.151 29.597 29.700 0.080 0.000 0.746 272 E HN 0.601 nan 8.360 nan 0.000 0.452 273 Q N 0.716 120.576 119.800 0.099 0.000 2.046 273 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 273 Q C 1.832 177.907 176.000 0.124 0.000 0.975 273 Q CA 1.635 57.483 55.803 0.076 0.000 0.836 273 Q CB -1.142 27.620 28.738 0.040 0.000 0.896 273 Q HN 0.345 nan 8.270 nan 0.000 0.428 274 F N 0.994 120.943 119.950 -0.000 0.000 2.069 274 F HA -0.177 4.350 4.527 0.000 0.000 0.298 274 F C 2.275 178.093 175.800 0.030 0.000 1.113 274 F CA 1.868 59.873 58.000 0.009 0.000 1.214 274 F CB -0.501 38.503 39.000 0.007 0.000 0.978 274 F HN 0.113 nan 8.300 nan 0.000 0.474 275 V N -0.754 119.167 119.914 0.010 0.000 2.295 275 V HA -0.287 3.833 4.120 0.000 0.000 0.246 275 V C 2.684 178.730 176.094 -0.080 0.000 1.049 275 V CA 1.982 64.246 62.300 -0.059 0.000 1.024 275 V CB -1.173 30.730 31.823 0.134 0.000 0.648 275 V HN 0.501 nan 8.190 nan 0.000 0.447 276 S N -0.209 115.479 115.700 -0.021 0.000 2.359 276 S HA -0.194 4.276 4.470 0.000 0.000 0.224 276 S C 1.889 176.452 174.600 -0.061 0.000 1.035 276 S CA 1.752 59.935 58.200 -0.029 0.000 1.018 276 S CB -0.285 62.913 63.200 -0.003 0.000 0.876 276 S HN 0.367 nan 8.310 nan 0.000 0.448 277 L N 1.595 122.777 121.223 -0.069 0.000 2.093 277 L HA 0.018 4.358 4.340 0.000 0.000 0.208 277 L C 2.144 178.931 176.870 -0.138 0.000 1.085 277 L CA 1.297 56.090 54.840 -0.078 0.000 0.755 277 L CB -1.160 40.876 42.059 -0.038 0.000 0.904 277 L HN 0.514 nan 8.230 nan 0.000 0.435 278 L N -4.222 116.851 121.223 -0.249 0.000 2.551 278 L HA -0.015 4.325 4.340 0.000 0.000 0.228 278 L C 2.071 178.797 176.870 -0.240 0.000 1.153 278 L CA 1.174 55.821 54.840 -0.322 0.000 0.851 278 L CB -0.936 40.772 42.059 -0.585 0.000 0.959 278 L HN 0.083 nan 8.230 nan 0.000 0.451 279 M N 0.879 120.382 119.600 -0.161 0.000 2.213 279 M HA -0.039 4.441 4.480 0.000 0.000 0.263 279 M C 2.297 178.537 176.300 -0.099 0.000 1.062 279 M CA 1.630 56.861 55.300 -0.115 0.000 1.105 279 M CB -1.124 31.431 32.600 -0.075 0.000 1.385 279 M HN 0.570 nan 8.290 nan 0.000 0.417 280 A N -0.201 122.564 122.820 -0.093 0.000 2.168 280 A HA -0.033 4.287 4.320 0.000 0.000 0.215 280 A C 2.163 179.701 177.584 -0.078 0.000 1.152 280 A CA 1.536 53.531 52.037 -0.071 0.000 0.716 280 A CB -0.617 18.349 19.000 -0.056 0.000 0.794 280 A HN 0.591 nan 8.150 nan 0.000 0.465 281 S N -0.855 114.777 115.700 -0.113 0.000 2.548 281 S HA 0.287 4.757 4.470 0.000 0.000 0.215 281 S C 0.758 175.290 174.600 -0.113 0.000 0.976 281 S CA -0.349 57.782 58.200 -0.115 0.000 0.908 281 S CB -0.428 62.675 63.200 -0.162 0.000 0.781 281 S HN 0.416 nan 8.310 nan 0.000 0.519 282 I N 0.000 120.504 120.570 -0.110 0.000 2.984 282 I HA 0.000 4.170 4.170 0.000 0.000 0.288 282 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 282 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494