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 1ps7_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKTQRVVITP GEPAGIGPDL VVQLAQREWP VELVVCADAT LLTNRAAXLG DATA SEQUENCE LPLTLRPYSP NSPAQPQTAG TLTLLPVALR APVTAGQLAV ENGHYVVETL DATA SEQUENCE ARACDGCLNG EFAALITGPV HKGVINDAGI PFTGHTEFFE ERSQAKKVVX DATA SEQUENCE XLATEELRVA LATTHLPLRD IADAITPALL HEVIAILHHD LRTKFGIAEP DATA SEQUENCE RILVCGLNPH AGEGGHXGTE EIDTIIPVLN ELRAQGXKLN GPLPADTLFQ DATA SEQUENCE PKYLDNADAV LAXYHDQGLP VLKYQGFGRG VNITLGLPFI RTSVDHGTAL DATA SEQUENCE ELAGRGKADV GSFITALNLA IKXIVNTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.104 176.094 0.017 0.000 1.182 2 V CA 0.000 62.309 62.300 0.015 0.000 1.235 2 V CB 0.000 31.832 31.823 0.016 0.000 1.184 3 K N 3.265 123.676 120.400 0.019 0.000 2.201 3 K HA 0.691 5.033 4.320 0.036 0.000 0.278 3 K C 0.306 176.923 176.600 0.030 0.000 1.027 3 K CA -0.278 56.022 56.287 0.022 0.000 0.909 3 K CB 1.182 33.693 32.500 0.019 0.000 1.062 3 K HN 0.791 nan 8.250 nan 0.000 0.465 4 T N 4.133 118.707 114.554 0.034 0.000 2.934 4 T HA -0.004 4.368 4.350 0.036 0.000 0.306 4 T C -0.117 174.614 174.700 0.052 0.000 1.042 4 T CA -0.108 62.019 62.100 0.045 0.000 1.145 4 T CB 0.617 69.514 68.868 0.048 0.000 0.982 4 T HN 0.447 nan 8.240 nan 0.000 0.544 5 Q N 2.190 122.024 119.800 0.057 0.000 2.193 5 Q HA 0.461 4.823 4.340 0.036 0.000 0.246 5 Q C 0.144 176.192 176.000 0.080 0.000 0.959 5 Q CA -0.437 55.405 55.803 0.064 0.000 0.904 5 Q CB 1.382 30.151 28.738 0.053 0.000 1.238 5 Q HN 0.539 nan 8.270 nan 0.000 0.469 6 R N 0.189 120.753 120.500 0.107 0.000 2.562 6 R HA 0.625 4.987 4.340 0.036 0.000 0.298 6 R C -0.567 175.799 176.300 0.109 0.000 0.961 6 R CA -0.740 55.443 56.100 0.139 0.000 0.881 6 R CB 1.695 32.160 30.300 0.274 0.000 1.159 6 R HN 0.454 nan 8.270 nan 0.000 0.450 7 V N -0.477 119.434 119.914 -0.005 0.000 2.789 7 V HA 0.597 4.739 4.120 0.036 0.000 0.311 7 V C -0.628 175.277 176.094 -0.314 0.000 1.073 7 V CA -0.896 61.343 62.300 -0.101 0.000 0.921 7 V CB 1.910 33.664 31.823 -0.114 0.000 1.009 7 V HN 0.483 nan 8.190 nan 0.000 0.426 8 V N 6.109 125.730 119.914 -0.488 0.000 2.427 8 V HA 0.662 4.804 4.120 0.036 0.000 0.286 8 V C -0.356 175.520 176.094 -0.363 0.000 1.034 8 V CA -0.462 61.412 62.300 -0.710 0.000 0.893 8 V CB 1.257 32.336 31.823 -1.240 0.000 0.982 8 V HN 0.860 nan 8.190 nan 0.000 0.452 9 I N 5.692 126.093 120.570 -0.283 0.000 2.465 9 I HA 0.440 4.632 4.170 0.036 0.000 0.291 9 I C -0.188 175.888 176.117 -0.070 0.000 1.014 9 I CA -0.528 60.703 61.300 -0.115 0.000 1.093 9 I CB 2.449 40.381 38.000 -0.113 0.000 1.267 9 I HN 0.703 nan 8.210 nan 0.000 0.431 10 T N 2.188 116.762 114.554 0.033 0.000 2.821 10 T HA 0.364 4.736 4.350 0.036 0.000 0.307 10 T C -2.274 172.511 174.700 0.142 0.000 1.034 10 T CA -2.070 60.059 62.100 0.048 0.000 0.953 10 T CB 1.551 70.467 68.868 0.079 0.000 0.968 10 T HN 0.235 nan 8.240 nan 0.000 0.462 11 P HA 0.088 nan 4.420 nan 0.000 0.219 11 P C 1.257 178.667 177.300 0.183 0.000 1.146 11 P CA 1.849 65.058 63.100 0.182 0.000 0.808 11 P CB -0.274 31.493 31.700 0.111 0.000 0.779 12 G N -0.490 108.380 108.800 0.116 0.000 2.542 12 G HA2 -0.253 3.729 3.960 0.036 0.000 0.235 12 G HA3 -0.253 3.729 3.960 0.036 0.000 0.235 12 G C -0.504 174.457 174.900 0.102 0.000 1.286 12 G CA -0.246 44.907 45.100 0.089 0.000 0.904 12 G HN 0.337 nan 8.290 nan 0.000 0.577 13 E N 1.867 122.122 120.200 0.091 0.000 3.072 13 E HA 0.152 4.524 4.350 0.036 0.000 0.241 13 E C -0.878 175.800 176.600 0.130 0.000 0.962 13 E CA 0.085 56.548 56.400 0.105 0.000 0.955 13 E CB 0.551 30.317 29.700 0.110 0.000 0.899 13 E HN 0.175 nan 8.360 nan 0.000 0.547 14 P HA -0.145 nan 4.420 nan 0.000 0.217 14 P C 0.576 177.905 177.300 0.049 0.000 1.150 14 P CA 1.886 65.047 63.100 0.102 0.000 0.832 14 P CB 0.155 31.869 31.700 0.023 0.000 0.787 15 A N -0.672 122.168 122.820 0.033 0.000 2.167 15 A HA 0.235 4.577 4.320 0.036 0.000 0.214 15 A C 1.500 179.111 177.584 0.045 0.000 1.151 15 A CA 0.838 52.886 52.037 0.018 0.000 0.735 15 A CB -1.303 17.691 19.000 -0.010 0.000 0.802 15 A HN 0.272 nan 8.150 nan 0.000 0.467 16 G N -1.101 107.743 108.800 0.075 0.000 2.553 16 G HA2 0.360 4.342 3.960 0.036 0.000 0.278 16 G HA3 0.360 4.342 3.960 0.036 0.000 0.278 16 G C 0.549 175.512 174.900 0.106 0.000 1.349 16 G CA -0.129 45.033 45.100 0.102 0.000 1.037 16 G HN 0.186 nan 8.290 nan 0.000 0.508 17 I N 0.177 120.828 120.570 0.135 0.000 3.793 17 I HA 0.195 4.387 4.170 0.036 0.000 0.315 17 I C 2.389 178.612 176.117 0.177 0.000 1.275 17 I CA 0.816 62.199 61.300 0.138 0.000 1.214 17 I CB -0.036 38.050 38.000 0.143 0.000 1.018 17 I HN 0.505 nan 8.210 nan 0.000 0.439 18 G N 1.606 110.526 108.800 0.200 0.000 2.446 18 G HA2 -0.177 3.805 3.960 0.036 0.000 0.217 18 G HA3 -0.177 3.805 3.960 0.036 0.000 0.217 18 G C -0.556 174.440 174.900 0.160 0.000 1.168 18 G CA 0.821 46.071 45.100 0.250 0.000 0.771 18 G HN 0.306 nan 8.290 nan 0.000 0.551 19 P HA 0.004 nan 4.420 nan 0.000 0.217 19 P C 0.869 178.187 177.300 0.029 0.000 1.150 19 P CA 1.391 64.527 63.100 0.059 0.000 0.832 19 P CB 0.032 31.768 31.700 0.061 0.000 0.787 20 D N -0.596 119.833 120.400 0.049 0.000 2.078 20 D HA -0.129 4.533 4.640 0.036 0.000 0.193 20 D C 1.951 178.262 176.300 0.018 0.000 0.990 20 D CA 1.007 55.028 54.000 0.034 0.000 0.827 20 D CB -1.048 39.781 40.800 0.048 0.000 0.975 20 D HN 0.083 nan 8.370 nan 0.000 0.451 21 L N 0.364 121.615 121.223 0.047 0.000 2.081 21 L HA -0.179 4.183 4.340 0.036 0.000 0.212 21 L C 2.376 179.154 176.870 -0.153 0.000 1.080 21 L CA 0.667 55.519 54.840 0.020 0.000 0.754 21 L CB -0.452 41.722 42.059 0.192 0.000 0.893 21 L HN 0.025 nan 8.230 nan 0.000 0.433 22 V N -0.748 119.036 119.914 -0.217 0.000 2.427 22 V HA -0.216 3.926 4.120 0.036 0.000 0.248 22 V C 2.409 178.410 176.094 -0.154 0.000 1.051 22 V CA 1.327 63.439 62.300 -0.313 0.000 1.048 22 V CB 0.009 31.683 31.823 -0.248 0.000 0.666 22 V HN 0.204 nan 8.190 nan 0.000 0.456 23 V N -0.409 119.460 119.914 -0.075 0.000 2.407 23 V HA -0.323 3.819 4.120 0.036 0.000 0.248 23 V C 2.390 178.478 176.094 -0.010 0.000 1.055 23 V CA 2.017 64.298 62.300 -0.031 0.000 1.049 23 V CB -0.734 31.082 31.823 -0.011 0.000 0.662 23 V HN 0.588 nan 8.190 nan 0.000 0.455 24 Q N -0.487 119.307 119.800 -0.010 0.000 2.119 24 Q HA -0.115 4.247 4.340 0.036 0.000 0.201 24 Q C 2.335 178.370 176.000 0.057 0.000 0.972 24 Q CA 1.392 57.208 55.803 0.020 0.000 0.847 24 Q CB -0.225 28.527 28.738 0.023 0.000 0.903 24 Q HN 0.540 nan 8.270 nan 0.000 0.433 25 L N 0.211 121.452 121.223 0.030 0.000 2.012 25 L HA -0.207 4.155 4.340 0.036 0.000 0.210 25 L C 2.430 179.476 176.870 0.293 0.000 1.073 25 L CA 1.041 55.969 54.840 0.147 0.000 0.748 25 L CB -0.666 41.321 42.059 -0.121 0.000 0.891 25 L HN 0.243 nan 8.230 nan 0.000 0.431 26 A N -0.966 121.931 122.820 0.128 0.000 2.131 26 A HA -0.192 4.150 4.320 0.036 0.000 0.220 26 A C 1.913 179.587 177.584 0.149 0.000 1.158 26 A CA 1.077 53.205 52.037 0.151 0.000 0.665 26 A CB -0.308 18.721 19.000 0.048 0.000 0.795 26 A HN 0.427 nan 8.150 nan 0.000 0.460 27 Q N -0.143 119.723 119.800 0.111 0.000 2.515 27 Q HA -0.006 4.356 4.340 0.036 0.000 0.214 27 Q C 0.522 176.526 176.000 0.007 0.000 0.971 27 Q CA 0.599 56.432 55.803 0.050 0.000 0.952 27 Q CB -0.356 28.399 28.738 0.029 0.000 0.999 27 Q HN 0.932 nan 8.270 nan 0.000 0.524 28 R N -1.730 118.772 120.500 0.003 0.000 2.831 28 R HA 0.523 4.885 4.340 0.036 0.000 0.266 28 R C -0.563 175.546 176.300 -0.319 0.000 1.051 28 R CA -0.915 55.060 56.100 -0.209 0.000 0.943 28 R CB 1.022 31.084 30.300 -0.396 0.000 1.228 28 R HN -0.271 nan 8.270 nan 0.000 0.467 29 E N 0.435 120.395 120.200 -0.399 0.000 2.366 29 E HA 0.181 4.553 4.350 0.036 0.000 0.266 29 E C -1.078 175.186 176.600 -0.558 0.000 1.051 29 E CA 0.143 56.367 56.400 -0.293 0.000 0.884 29 E CB 0.808 30.397 29.700 -0.184 0.000 1.006 29 E HN 0.420 nan 8.360 nan 0.000 0.417 30 W N 1.798 123.097 121.300 -0.002 0.000 3.138 30 W HA 0.252 4.936 4.660 0.040 0.000 0.331 30 W C -1.518 175.004 176.519 0.004 0.000 1.166 30 W CA -1.474 55.871 57.345 -0.000 0.000 1.212 30 W CB 1.468 30.925 29.460 -0.004 0.000 1.399 30 W HN 0.358 nan 8.180 nan 0.000 0.514 31 P HA -0.079 nan 4.420 nan 0.000 0.233 31 P C 0.239 177.621 177.300 0.137 0.000 1.167 31 P CA 1.054 64.242 63.100 0.146 0.000 0.770 31 P CB 0.588 32.359 31.700 0.117 0.000 0.837 32 V N -3.119 116.896 119.914 0.168 0.000 3.103 32 V HA 0.537 4.678 4.120 0.036 0.000 0.318 32 V C -0.202 175.950 176.094 0.096 0.000 1.114 32 V CA -1.568 60.794 62.300 0.104 0.000 1.020 32 V CB 1.852 33.712 31.823 0.062 0.000 1.085 32 V HN -0.126 nan 8.190 nan 0.000 0.446 33 E N 1.374 121.614 120.200 0.067 0.000 2.259 33 E HA 0.420 4.792 4.350 0.036 0.000 0.281 33 E C -1.094 175.500 176.600 -0.010 0.000 1.027 33 E CA -0.641 55.793 56.400 0.058 0.000 0.838 33 E CB 1.227 30.979 29.700 0.087 0.000 1.066 33 E HN 0.744 nan 8.360 nan 0.000 0.401 34 L N 5.466 126.656 121.223 -0.055 0.000 2.282 34 L HA 0.242 4.604 4.340 0.036 0.000 0.287 34 L C -0.670 176.122 176.870 -0.130 0.000 1.075 34 L CA -0.792 53.953 54.840 -0.158 0.000 0.839 34 L CB 1.044 42.952 42.059 -0.252 0.000 1.219 34 L HN 0.419 nan 8.230 nan 0.000 0.434 35 V N 5.003 124.804 119.914 -0.187 0.000 2.322 35 V HA 0.118 4.260 4.120 0.036 0.000 0.258 35 V C 0.426 176.338 176.094 -0.303 0.000 1.074 35 V CA -0.455 61.705 62.300 -0.234 0.000 0.909 35 V CB 1.309 32.898 31.823 -0.390 0.000 1.090 35 V HN 0.389 nan 8.190 nan 0.000 0.486 36 V N 4.539 124.337 119.914 -0.193 0.000 2.389 36 V HA 0.118 4.260 4.120 0.036 0.000 0.264 36 V C 0.578 176.590 176.094 -0.136 0.000 1.049 36 V CA -0.346 61.855 62.300 -0.165 0.000 0.932 36 V CB 1.061 32.817 31.823 -0.112 0.000 1.011 36 V HN 0.962 nan 8.190 nan 0.000 0.475 37 C N 6.894 126.096 119.300 -0.163 0.000 2.252 37 C HA 0.756 5.238 4.460 0.036 0.000 0.342 37 C C 0.635 175.592 174.990 -0.056 0.000 1.110 37 C CA 0.299 59.245 59.018 -0.120 0.000 1.581 37 C CB -2.029 25.617 27.740 -0.156 0.000 2.087 37 C HN 1.081 nan 8.230 nan 0.000 0.500 38 A N 4.243 127.075 122.820 0.020 0.000 2.511 38 A HA 0.536 4.878 4.320 0.036 0.000 0.293 38 A C -1.352 176.346 177.584 0.191 0.000 1.098 38 A CA -0.633 51.494 52.037 0.149 0.000 0.643 38 A CB 0.352 19.436 19.000 0.139 0.000 1.302 38 A HN 0.651 nan 8.150 nan 0.000 0.446 39 D N 0.397 120.953 120.400 0.262 0.000 2.383 39 D HA 0.519 5.181 4.640 0.036 0.000 0.252 39 D C 1.221 177.546 176.300 0.043 0.000 1.166 39 D CA 0.713 54.770 54.000 0.096 0.000 0.879 39 D CB 1.353 42.108 40.800 -0.077 0.000 1.164 39 D HN 0.766 nan 8.370 nan 0.000 0.462 40 A N 2.867 125.705 122.820 0.030 0.000 1.877 40 A HA -0.176 4.166 4.320 0.036 0.000 0.216 40 A C 2.109 179.695 177.584 0.002 0.000 1.186 40 A CA 1.895 53.943 52.037 0.018 0.000 0.620 40 A CB -0.936 18.075 19.000 0.019 0.000 0.822 40 A HN 0.710 nan 8.150 nan 0.000 0.443 41 T N 0.307 114.855 114.554 -0.011 0.000 2.737 41 T HA -0.196 4.175 4.350 0.036 0.000 0.269 41 T C 1.791 176.475 174.700 -0.027 0.000 1.040 41 T CA 1.540 63.627 62.100 -0.021 0.000 1.142 41 T CB -0.478 68.370 68.868 -0.034 0.000 0.861 41 T HN 0.307 nan 8.240 nan 0.000 0.456 42 L N 1.023 122.224 121.223 -0.038 0.000 1.970 42 L HA -0.003 4.359 4.340 0.036 0.000 0.212 42 L C 2.291 179.155 176.870 -0.009 0.000 1.071 42 L CA 1.639 56.457 54.840 -0.037 0.000 0.751 42 L CB -0.880 41.151 42.059 -0.046 0.000 0.889 42 L HN 0.233 nan 8.230 nan 0.000 0.432 43 L N -1.137 120.088 121.223 0.003 0.000 2.012 43 L HA -0.267 4.095 4.340 0.036 0.000 0.210 43 L C 2.383 179.253 176.870 0.000 0.000 1.073 43 L CA 1.972 56.814 54.840 0.004 0.000 0.748 43 L CB -1.149 40.914 42.059 0.006 0.000 0.891 43 L HN 0.354 nan 8.230 nan 0.000 0.431 44 T N -0.397 114.157 114.554 -0.001 0.000 2.622 44 T HA -0.170 4.201 4.350 0.036 0.000 0.266 44 T C 1.716 176.414 174.700 -0.003 0.000 1.047 44 T CA 1.661 63.760 62.100 -0.001 0.000 1.159 44 T CB -0.310 68.557 68.868 -0.002 0.000 0.863 44 T HN 0.312 nan 8.240 nan 0.000 0.422 45 N N 0.786 119.482 118.700 -0.007 0.000 2.043 45 N HA -0.083 4.679 4.740 0.036 0.000 0.193 45 N C 2.066 177.574 175.510 -0.004 0.000 1.037 45 N CA 1.121 54.166 53.050 -0.008 0.000 0.851 45 N CB -0.440 38.039 38.487 -0.014 0.000 1.027 45 N HN 0.142 nan 8.380 nan 0.000 0.422 46 R N 1.267 121.765 120.500 -0.003 0.000 2.096 46 R HA -0.032 4.330 4.340 0.036 0.000 0.240 46 R C 2.046 178.348 176.300 0.003 0.000 1.139 46 R CA 1.695 57.797 56.100 0.003 0.000 0.952 46 R CB -0.999 29.305 30.300 0.007 0.000 0.854 46 R HN 0.271 nan 8.270 nan 0.000 0.436 47 A N 0.528 123.349 122.820 0.002 0.000 1.883 47 A HA 0.043 4.385 4.320 0.036 0.000 0.217 47 A C 1.518 179.104 177.584 0.003 0.000 1.186 47 A CA 1.438 53.476 52.037 0.003 0.000 0.624 47 A CB -1.279 17.722 19.000 0.002 0.000 0.822 47 A HN 0.560 nan 8.150 nan 0.000 0.444 51 G N 1.889 110.691 108.800 0.004 0.000 2.132 51 G HA2 -0.209 3.772 3.960 0.036 0.000 0.228 51 G HA3 -0.209 3.772 3.960 0.036 0.000 0.228 51 G C -0.239 174.663 174.900 0.003 0.000 1.000 51 G CA 0.174 45.276 45.100 0.003 0.000 0.693 51 G HN 0.136 nan 8.290 nan 0.000 0.515 52 L N 1.585 122.811 121.223 0.004 0.000 2.322 52 L HA 0.516 4.878 4.340 0.036 0.000 0.281 52 L C -1.718 175.155 176.870 0.006 0.000 1.014 52 L CA -2.314 52.530 54.840 0.005 0.000 0.815 52 L CB 2.049 44.112 42.059 0.007 0.000 1.247 52 L HN -0.033 nan 8.230 nan 0.000 0.421 53 P HA 0.227 nan 4.420 nan 0.000 0.276 53 P C -1.207 176.099 177.300 0.010 0.000 1.235 53 P CA -0.363 62.742 63.100 0.007 0.000 0.772 53 P CB 1.972 33.675 31.700 0.006 0.000 0.871 54 L N 3.357 124.585 121.223 0.009 0.000 2.409 54 L HA 0.648 5.010 4.340 0.036 0.000 0.262 54 L C -0.967 175.910 176.870 0.012 0.000 0.992 54 L CA -0.176 54.671 54.840 0.012 0.000 0.817 54 L CB 2.167 44.231 42.059 0.008 0.000 1.350 54 L HN 0.360 nan 8.230 nan 0.000 0.411 55 T N 5.228 119.791 114.554 0.016 0.000 3.050 55 T HA 0.536 4.908 4.350 0.036 0.000 0.310 55 T C -0.529 174.183 174.700 0.020 0.000 0.978 55 T CA -0.374 61.736 62.100 0.017 0.000 1.013 55 T CB 0.767 69.645 68.868 0.018 0.000 1.000 55 T HN 0.482 nan 8.240 nan 0.000 0.447 56 L N 4.046 125.280 121.223 0.019 0.000 2.326 56 L HA 0.653 5.015 4.340 0.036 0.000 0.278 56 L C 0.697 177.584 176.870 0.028 0.000 1.092 56 L CA -0.877 53.976 54.840 0.022 0.000 0.810 56 L CB 0.781 42.853 42.059 0.021 0.000 1.153 56 L HN 0.569 nan 8.230 nan 0.000 0.439 57 R N 2.701 123.222 120.500 0.036 0.000 2.670 57 R HA 0.626 4.988 4.340 0.036 0.000 0.289 57 R C -2.867 173.467 176.300 0.057 0.000 0.965 57 R CA -2.074 54.050 56.100 0.040 0.000 0.899 57 R CB 1.358 31.682 30.300 0.040 0.000 1.173 57 R HN 0.262 nan 8.270 nan 0.000 0.456 58 P HA -0.090 nan 4.420 nan 0.000 0.271 58 P C -1.147 176.225 177.300 0.119 0.000 1.216 58 P CA -0.218 62.932 63.100 0.083 0.000 0.776 58 P CB 0.476 32.209 31.700 0.054 0.000 0.881 59 Y N 2.504 122.824 120.300 0.033 0.000 2.650 59 Y HA 0.108 4.680 4.550 0.035 0.000 0.342 59 Y C -0.150 175.778 175.900 0.047 0.000 1.110 59 Y CA 0.167 58.297 58.100 0.050 0.000 1.438 59 Y CB -0.096 38.408 38.460 0.074 0.000 1.181 59 Y HN 0.184 nan 8.280 nan 0.000 0.526 60 S N 9.894 125.384 115.700 -0.350 0.000 2.475 60 S HA 0.182 4.674 4.470 0.036 0.000 0.249 60 S C -1.557 172.719 174.600 -0.539 0.000 1.298 60 S CA -1.043 56.937 58.200 -0.367 0.000 1.125 60 S CB 0.739 63.846 63.200 -0.155 0.000 1.054 60 S HN 0.672 nan 8.310 nan 0.000 0.484 61 P HA -0.127 nan 4.420 nan 0.000 0.216 61 P C 0.378 177.537 177.300 -0.235 0.000 1.150 61 P CA 1.137 63.896 63.100 -0.570 0.000 0.843 61 P CB 0.106 31.551 31.700 -0.424 0.000 0.787 62 N N -0.142 118.447 118.700 -0.185 0.000 2.362 62 N HA 0.085 4.847 4.740 0.036 0.000 0.211 62 N C -0.051 175.409 175.510 -0.083 0.000 1.170 62 N CA 0.359 53.347 53.050 -0.104 0.000 0.828 62 N CB 0.118 38.558 38.487 -0.079 0.000 1.034 62 N HN 0.143 nan 8.380 nan 0.000 0.475 63 S N 0.564 116.207 115.700 -0.095 0.000 2.570 63 S HA 0.537 5.029 4.470 0.036 0.000 0.286 63 S C -2.580 171.996 174.600 -0.040 0.000 1.099 63 S CA -1.063 57.101 58.200 -0.060 0.000 0.913 63 S CB 2.363 65.526 63.200 -0.061 0.000 1.085 63 S HN -0.040 nan 8.310 nan 0.000 0.480 64 P HA 0.260 nan 4.420 nan 0.000 0.266 64 P C -0.973 176.333 177.300 0.010 0.000 1.195 64 P CA -0.125 62.974 63.100 -0.002 0.000 0.768 64 P CB 0.240 31.941 31.700 0.002 0.000 0.838 65 A N 3.240 126.077 122.820 0.029 0.000 2.388 65 A HA 0.331 4.673 4.320 0.036 0.000 0.257 65 A C -0.151 177.462 177.584 0.048 0.000 1.095 65 A CA -0.153 51.915 52.037 0.052 0.000 0.791 65 A CB 0.068 19.112 19.000 0.074 0.000 1.029 65 A HN 0.457 nan 8.150 nan 0.000 0.489 66 Q N 1.231 121.064 119.800 0.056 0.000 2.353 66 Q HA 0.425 4.787 4.340 0.036 0.000 0.268 66 Q C -2.791 173.250 176.000 0.068 0.000 1.045 66 Q CA -2.304 53.531 55.803 0.053 0.000 0.811 66 Q CB 1.262 30.026 28.738 0.044 0.000 1.305 66 Q HN 0.396 nan 8.270 nan 0.000 0.447 67 P HA -0.013 nan 4.420 nan 0.000 0.265 67 P C -0.447 176.917 177.300 0.108 0.000 1.193 67 P CA -0.036 63.122 63.100 0.096 0.000 0.765 67 P CB 0.500 32.251 31.700 0.084 0.000 0.823 68 Q N 2.267 122.159 119.800 0.153 0.000 2.286 68 Q HA 0.187 4.549 4.340 0.036 0.000 0.267 68 Q C -0.065 176.039 176.000 0.174 0.000 1.028 68 Q CA 0.339 56.241 55.803 0.164 0.000 0.901 68 Q CB -0.217 28.635 28.738 0.190 0.000 1.183 68 Q HN 0.472 nan 8.270 nan 0.000 0.392 69 T N 0.573 115.191 114.554 0.107 0.000 2.922 69 T HA 0.722 5.094 4.350 0.036 0.000 0.285 69 T C 0.112 174.851 174.700 0.066 0.000 1.005 69 T CA -0.578 61.562 62.100 0.066 0.000 1.061 69 T CB 1.234 70.125 68.868 0.039 0.000 1.007 69 T HN 0.710 nan 8.240 nan 0.000 0.502 70 A N 1.069 123.904 122.820 0.025 0.000 2.603 70 A HA 0.448 4.790 4.320 0.036 0.000 0.235 70 A C 1.720 179.322 177.584 0.030 0.000 1.035 70 A CA 0.351 52.398 52.037 0.016 0.000 0.755 70 A CB -1.428 17.559 19.000 -0.021 0.000 0.954 70 A HN 2.433 nan 8.150 nan 0.000 0.511 71 G N 1.160 109.983 108.800 0.039 0.000 2.162 71 G HA2 -0.064 3.918 3.960 0.036 0.000 0.260 71 G HA3 -0.064 3.918 3.960 0.036 0.000 0.260 71 G C 0.514 175.435 174.900 0.036 0.000 0.976 71 G CA 1.296 46.415 45.100 0.031 0.000 0.655 71 G HN 2.654 nan 8.290 nan 0.000 0.533 72 T N -2.083 112.504 114.554 0.054 0.000 2.883 72 T HA 0.839 5.211 4.350 0.036 0.000 0.296 72 T C -0.627 174.105 174.700 0.054 0.000 1.117 72 T CA -0.720 61.409 62.100 0.049 0.000 1.006 72 T CB 2.960 71.858 68.868 0.049 0.000 1.191 72 T HN 0.795 nan 8.240 nan 0.000 0.508 73 L N 0.332 121.574 121.223 0.031 0.000 2.568 73 L HA 0.629 4.991 4.340 0.036 0.000 0.257 73 L C -0.440 176.440 176.870 0.017 0.000 1.024 73 L CA -1.020 53.825 54.840 0.009 0.000 0.854 73 L CB 2.837 44.883 42.059 -0.021 0.000 1.460 73 L HN 0.781 nan 8.230 nan 0.000 0.409 74 T N 1.775 116.335 114.554 0.010 0.000 2.902 74 T HA 0.620 4.992 4.350 0.036 0.000 0.283 74 T C -0.997 173.718 174.700 0.025 0.000 1.009 74 T CA -0.336 61.790 62.100 0.044 0.000 1.051 74 T CB 1.718 70.635 68.868 0.082 0.000 0.999 74 T HN 0.225 nan 8.240 nan 0.000 0.474 75 L N 3.529 124.787 121.223 0.057 0.000 2.322 75 L HA 0.708 5.070 4.340 0.036 0.000 0.281 75 L C -1.203 175.710 176.870 0.071 0.000 1.014 75 L CA -0.815 54.049 54.840 0.040 0.000 0.815 75 L CB 1.483 43.567 42.059 0.042 0.000 1.247 75 L HN 0.526 nan 8.230 nan 0.000 0.421 76 L N 7.911 129.138 121.223 0.006 0.000 2.457 76 L HA 0.596 4.958 4.340 0.036 0.000 0.252 76 L C -2.382 174.499 176.870 0.018 0.000 1.132 76 L CA -1.696 53.148 54.840 0.005 0.000 0.938 76 L CB 0.670 42.641 42.059 -0.147 0.000 1.246 76 L HN 0.427 nan 8.230 nan 0.000 0.476 77 P HA 0.041 nan 4.420 nan 0.000 0.265 77 P C -0.923 176.425 177.300 0.080 0.000 1.187 77 P CA 0.256 63.397 63.100 0.069 0.000 0.766 77 P CB 1.309 33.050 31.700 0.068 0.000 0.820 78 V N 2.095 122.085 119.914 0.126 0.000 2.711 78 V HA 0.476 4.618 4.120 0.036 0.000 0.304 78 V C 0.073 176.323 176.094 0.259 0.000 1.097 78 V CA -0.895 61.504 62.300 0.164 0.000 0.906 78 V CB 1.908 33.797 31.823 0.110 0.000 1.015 78 V HN 0.775 nan 8.190 nan 0.000 0.427 79 A N 5.235 128.163 122.820 0.179 0.000 2.327 79 A HA 0.803 5.145 4.320 0.036 0.000 0.283 79 A C -0.244 177.366 177.584 0.043 0.000 1.127 79 A CA -0.405 51.686 52.037 0.091 0.000 0.810 79 A CB 0.387 19.414 19.000 0.045 0.000 1.066 79 A HN 0.844 nan 8.150 nan 0.000 0.492 80 L N 2.236 123.349 121.223 -0.185 0.000 2.456 80 L HA 0.133 4.495 4.340 0.036 0.000 0.272 80 L C 1.299 178.101 176.870 -0.114 0.000 1.189 80 L CA -0.617 54.019 54.840 -0.340 0.000 0.846 80 L CB 0.367 42.207 42.059 -0.364 0.000 1.111 80 L HN 0.766 nan 8.230 nan 0.000 0.475 81 R N 1.966 122.428 120.500 -0.063 0.000 2.210 81 R HA 0.315 4.677 4.340 0.036 0.000 0.203 81 R C 0.102 176.381 176.300 -0.035 0.000 1.010 81 R CA 0.357 56.449 56.100 -0.013 0.000 1.008 81 R CB -0.377 29.943 30.300 0.033 0.000 0.923 81 R HN 0.674 nan 8.270 nan 0.000 0.469 82 A N 1.603 124.384 122.820 -0.065 0.000 2.587 82 A HA 0.622 4.964 4.320 0.036 0.000 0.293 82 A C -2.669 174.864 177.584 -0.085 0.000 1.087 82 A CA -1.580 50.421 52.037 -0.059 0.000 0.692 82 A CB 1.780 20.755 19.000 -0.041 0.000 1.291 82 A HN -0.142 nan 8.150 nan 0.000 0.407 83 P HA 0.334 nan 4.420 nan 0.000 0.270 83 P C -0.699 176.557 177.300 -0.074 0.000 1.223 83 P CA 0.065 63.123 63.100 -0.069 0.000 0.785 83 P CB 0.788 32.460 31.700 -0.048 0.000 0.923 84 V N 2.174 122.043 119.914 -0.075 0.000 2.448 84 V HA 0.304 4.446 4.120 0.036 0.000 0.295 84 V C 0.244 176.312 176.094 -0.043 0.000 1.025 84 V CA -0.218 62.042 62.300 -0.066 0.000 0.859 84 V CB 1.685 33.458 31.823 -0.084 0.000 0.988 84 V HN 0.560 nan 8.190 nan 0.000 0.431 85 T N 4.281 118.815 114.554 -0.034 0.000 2.772 85 T HA 0.585 4.957 4.350 0.036 0.000 0.288 85 T C 0.315 175.006 174.700 -0.016 0.000 0.994 85 T CA -0.246 61.841 62.100 -0.022 0.000 0.951 85 T CB 1.389 70.245 68.868 -0.020 0.000 0.933 85 T HN 0.925 nan 8.240 nan 0.000 0.447 86 A N 2.301 125.116 122.820 -0.008 0.000 2.546 86 A HA 0.513 4.855 4.320 0.036 0.000 0.243 86 A C 1.594 179.180 177.584 0.004 0.000 1.063 86 A CA 0.639 52.678 52.037 0.002 0.000 0.757 86 A CB -0.766 18.238 19.000 0.008 0.000 0.991 86 A HN 1.592 nan 8.150 nan 0.000 0.503 87 G N -0.055 108.750 108.800 0.009 0.000 2.279 87 G HA2 0.189 4.171 3.960 0.036 0.000 0.223 87 G HA3 0.189 4.171 3.960 0.036 0.000 0.223 87 G C 0.437 175.337 174.900 -0.001 0.000 1.015 87 G CA 0.751 45.856 45.100 0.010 0.000 0.621 87 G HN 2.087 nan 8.290 nan 0.000 0.506 88 Q N 0.991 120.784 119.800 -0.013 0.000 2.333 88 Q HA 0.845 5.207 4.340 0.036 0.000 0.265 88 Q C 0.509 176.482 176.000 -0.044 0.000 0.989 88 Q CA -0.435 55.352 55.803 -0.026 0.000 0.842 88 Q CB 1.019 29.743 28.738 -0.023 0.000 1.262 88 Q HN 0.852 nan 8.270 nan 0.000 0.451 89 L N 0.668 121.847 121.223 -0.073 0.000 2.444 89 L HA 0.652 5.014 4.340 0.036 0.000 0.251 89 L C 0.664 177.484 176.870 -0.083 0.000 1.247 89 L CA -0.053 54.720 54.840 -0.112 0.000 0.825 89 L CB 0.769 42.699 42.059 -0.215 0.000 1.129 89 L HN 0.904 nan 8.230 nan 0.000 0.527 90 A N -0.446 122.323 122.820 -0.086 0.000 2.626 90 A HA 0.394 4.736 4.320 0.036 0.000 0.293 90 A C 0.348 177.901 177.584 -0.051 0.000 1.111 90 A CA -0.097 51.905 52.037 -0.058 0.000 0.874 90 A CB 0.597 19.568 19.000 -0.048 0.000 1.451 90 A HN 0.636 nan 8.150 nan 0.000 0.396 91 V N 0.420 120.306 119.914 -0.047 0.000 2.277 91 V HA -0.293 3.849 4.120 0.036 0.000 0.255 91 V C 1.745 177.833 176.094 -0.011 0.000 1.074 91 V CA 2.697 64.976 62.300 -0.035 0.000 1.058 91 V CB -0.634 31.178 31.823 -0.018 0.000 0.656 91 V HN 0.730 nan 8.190 nan 0.000 0.449 92 E N 0.842 121.052 120.200 0.017 0.000 2.150 92 E HA -0.131 4.241 4.350 0.036 0.000 0.193 92 E C 2.042 178.690 176.600 0.081 0.000 0.985 92 E CA 1.464 57.906 56.400 0.070 0.000 0.814 92 E CB -0.812 28.921 29.700 0.055 0.000 0.752 92 E HN 0.867 nan 8.360 nan 0.000 0.466 93 N N 0.521 119.243 118.700 0.037 0.000 2.635 93 N HA -0.096 4.666 4.740 0.036 0.000 0.191 93 N C 1.725 177.289 175.510 0.089 0.000 1.155 93 N CA 0.387 53.481 53.050 0.074 0.000 0.927 93 N CB -0.099 38.398 38.487 0.017 0.000 0.976 93 N HN 0.162 nan 8.380 nan 0.000 0.448 94 G N 0.381 109.175 108.800 -0.010 0.000 2.422 94 G HA2 -0.240 3.742 3.960 0.036 0.000 0.218 94 G HA3 -0.240 3.742 3.960 0.036 0.000 0.218 94 G C 1.189 175.967 174.900 -0.203 0.000 1.146 94 G CA 0.618 45.633 45.100 -0.142 0.000 0.769 94 G HN 0.456 nan 8.290 nan 0.000 0.547 95 H N -1.383 117.669 119.070 -0.030 0.000 2.462 95 H HA -0.040 4.537 4.556 0.035 0.000 0.292 95 H C 2.084 177.401 175.328 -0.018 0.000 1.049 95 H CA 1.209 57.238 56.048 -0.033 0.000 1.334 95 H CB -0.039 29.723 29.762 0.001 0.000 1.404 95 H HN 0.510 nan 8.280 nan 0.000 0.544 96 Y N 1.638 121.949 120.300 0.018 0.000 2.109 96 Y HA -0.202 4.373 4.550 0.041 0.000 0.285 96 Y C 2.421 178.279 175.900 -0.069 0.000 1.131 96 Y CA 1.194 59.286 58.100 -0.014 0.000 1.121 96 Y CB -0.692 37.758 38.460 -0.017 0.000 0.987 96 Y HN -0.155 nan 8.280 nan 0.000 0.495 97 V N -0.148 119.585 119.914 -0.301 0.000 2.324 97 V HA -0.351 3.791 4.120 0.036 0.000 0.250 97 V C 2.415 178.215 176.094 -0.491 0.000 1.060 97 V CA 2.000 64.033 62.300 -0.444 0.000 1.042 97 V CB -1.006 30.648 31.823 -0.282 0.000 0.650 97 V HN 0.432 nan 8.190 nan 0.000 0.450 98 V N -0.682 118.961 119.914 -0.451 0.000 2.515 98 V HA -0.223 3.919 4.120 0.036 0.000 0.250 98 V C 2.388 178.327 176.094 -0.258 0.000 1.058 98 V CA 1.794 63.800 62.300 -0.491 0.000 1.064 98 V CB -0.553 31.047 31.823 -0.371 0.000 0.675 98 V HN 0.594 nan 8.190 nan 0.000 0.461 99 E N 0.598 120.692 120.200 -0.177 0.000 2.017 99 E HA -0.233 4.139 4.350 0.036 0.000 0.193 99 E C 2.424 178.960 176.600 -0.107 0.000 0.997 99 E CA 2.168 58.519 56.400 -0.081 0.000 0.804 99 E CB -0.292 29.378 29.700 -0.051 0.000 0.757 99 E HN 0.801 nan 8.360 nan 0.000 0.448 100 T N -0.175 114.225 114.554 -0.258 0.000 2.803 100 T HA -0.143 4.229 4.350 0.036 0.000 0.269 100 T C 2.019 176.674 174.700 -0.076 0.000 1.052 100 T CA 0.922 62.898 62.100 -0.207 0.000 1.136 100 T CB -0.396 68.258 68.868 -0.356 0.000 0.864 100 T HN 0.067 nan 8.240 nan 0.000 0.467 101 L N 0.596 121.753 121.223 -0.110 0.000 2.109 101 L HA 0.146 4.508 4.340 0.036 0.000 0.207 101 L C 3.309 180.411 176.870 0.386 0.000 1.086 101 L CA 1.028 55.899 54.840 0.051 0.000 0.760 101 L CB -0.703 41.048 42.059 -0.514 0.000 0.910 101 L HN 0.386 nan 8.230 nan 0.000 0.437 102 A N 0.148 123.156 122.820 0.312 0.000 1.897 102 A HA -0.195 4.146 4.320 0.036 0.000 0.215 102 A C 2.349 180.071 177.584 0.230 0.000 1.181 102 A CA 1.376 53.656 52.037 0.404 0.000 0.620 102 A CB -0.370 18.813 19.000 0.305 0.000 0.821 102 A HN 0.244 nan 8.150 nan 0.000 0.443 103 R N 0.310 120.894 120.500 0.141 0.000 2.115 103 R HA 0.058 4.420 4.340 0.036 0.000 0.230 103 R C 2.020 178.397 176.300 0.129 0.000 1.111 103 R CA 1.784 57.947 56.100 0.105 0.000 0.976 103 R CB -0.814 29.520 30.300 0.057 0.000 0.870 103 R HN 0.383 nan 8.270 nan 0.000 0.445 104 A N -0.274 122.617 122.820 0.118 0.000 1.872 104 A HA -0.136 4.206 4.320 0.036 0.000 0.214 104 A C 2.595 180.211 177.584 0.054 0.000 1.187 104 A CA 1.317 53.397 52.037 0.072 0.000 0.614 104 A CB -1.423 17.579 19.000 0.003 0.000 0.826 104 A HN 0.566 nan 8.150 nan 0.000 0.442 105 C N 0.200 119.575 119.300 0.125 0.000 2.388 105 C HA -0.202 4.280 4.460 0.036 0.000 0.277 105 C C 2.347 177.259 174.990 -0.130 0.000 1.210 105 C CA 1.882 60.893 59.018 -0.012 0.000 1.743 105 C CB -1.397 26.574 27.740 0.385 0.000 2.047 105 C HN 0.670 nan 8.230 nan 0.000 0.458 106 D N 0.188 120.598 120.400 0.016 0.000 2.116 106 D HA -0.084 4.578 4.640 0.036 0.000 0.193 106 D C 2.359 178.604 176.300 -0.091 0.000 0.998 106 D CA 1.901 55.890 54.000 -0.019 0.000 0.836 106 D CB -1.165 39.649 40.800 0.024 0.000 0.951 106 D HN 0.707 nan 8.370 nan 0.000 0.449 107 G N 0.347 109.123 108.800 -0.039 0.000 2.469 107 G HA2 -0.306 3.676 3.960 0.036 0.000 0.220 107 G HA3 -0.306 3.676 3.960 0.036 0.000 0.220 107 G C 1.844 176.531 174.900 -0.356 0.000 1.136 107 G CA 1.162 46.107 45.100 -0.258 0.000 0.759 107 G HN 0.359 nan 8.290 nan 0.000 0.562 108 C N -0.062 119.099 119.300 -0.232 0.000 2.485 108 C HA 0.290 4.772 4.460 0.036 0.000 0.277 108 C C 2.803 177.625 174.990 -0.280 0.000 1.376 108 C CA -0.015 58.793 59.018 -0.351 0.000 1.759 108 C CB -0.866 26.362 27.740 -0.853 0.000 1.970 108 C HN 0.413 nan 8.230 nan 0.000 0.509 109 L N 1.327 122.405 121.223 -0.241 0.000 2.156 109 L HA -0.070 4.292 4.340 0.036 0.000 0.208 109 L C 2.237 179.073 176.870 -0.058 0.000 1.095 109 L CA 1.126 55.929 54.840 -0.062 0.000 0.770 109 L CB -0.626 41.426 42.059 -0.012 0.000 0.914 109 L HN 0.420 nan 8.230 nan 0.000 0.439 110 N N 0.199 118.832 118.700 -0.111 0.000 2.132 110 N HA -0.042 4.720 4.740 0.036 0.000 0.187 110 N C 1.503 176.945 175.510 -0.114 0.000 1.038 110 N CA 1.643 54.630 53.050 -0.106 0.000 0.846 110 N CB -0.077 38.327 38.487 -0.139 0.000 1.012 110 N HN 0.354 nan 8.380 nan 0.000 0.429 111 G N -0.003 108.690 108.800 -0.178 0.000 2.321 111 G HA2 -0.131 3.851 3.960 0.036 0.000 0.174 111 G HA3 -0.131 3.851 3.960 0.036 0.000 0.174 111 G C 0.622 175.394 174.900 -0.213 0.000 1.008 111 G CA 0.035 45.050 45.100 -0.143 0.000 0.739 111 G HN 0.248 nan 8.290 nan 0.000 0.502 112 E N -0.693 119.249 120.200 -0.430 0.000 2.072 112 E HA 0.097 4.469 4.350 0.036 0.000 0.191 112 E C 0.157 176.426 176.600 -0.551 0.000 0.985 112 E CA 0.826 56.856 56.400 -0.616 0.000 0.801 112 E CB 0.040 29.026 29.700 -1.190 0.000 0.750 112 E HN 0.493 nan 8.360 nan 0.000 0.452 113 F N -1.258 118.658 119.950 -0.056 0.000 2.522 113 F HA 0.459 5.009 4.527 0.038 0.000 0.324 113 F C 0.733 176.495 175.800 -0.064 0.000 1.077 113 F CA -1.085 56.871 58.000 -0.073 0.000 0.944 113 F CB 1.235 40.152 39.000 -0.138 0.000 1.175 113 F HN -0.221 nan 8.300 nan 0.000 0.468 114 A N 1.205 124.113 122.820 0.147 0.000 2.218 114 A HA 0.684 5.026 4.320 0.036 0.000 0.209 114 A C 0.627 178.252 177.584 0.069 0.000 1.168 114 A CA 0.898 52.982 52.037 0.077 0.000 0.804 114 A CB -0.382 18.653 19.000 0.058 0.000 0.834 114 A HN 0.996 nan 8.150 nan 0.000 0.482 115 A N -1.577 121.285 122.820 0.070 0.000 2.567 115 A HA 0.553 4.895 4.320 0.036 0.000 0.291 115 A C -1.882 175.689 177.584 -0.022 0.000 1.048 115 A CA -0.446 51.616 52.037 0.042 0.000 0.661 115 A CB 0.319 19.325 19.000 0.010 0.000 1.288 115 A HN 1.094 nan 8.150 nan 0.000 0.424 116 L N 1.114 122.322 121.223 -0.025 0.000 2.376 116 L HA 0.856 5.218 4.340 0.036 0.000 0.275 116 L C -1.792 175.020 176.870 -0.096 0.000 0.987 116 L CA -0.405 54.371 54.840 -0.107 0.000 0.828 116 L CB 1.074 43.033 42.059 -0.167 0.000 1.249 116 L HN 0.481 nan 8.230 nan 0.000 0.409 117 I N 4.270 124.786 120.570 -0.089 0.000 2.382 117 I HA 0.500 4.692 4.170 0.036 0.000 0.286 117 I C 0.394 176.478 176.117 -0.055 0.000 1.002 117 I CA -0.147 61.113 61.300 -0.067 0.000 1.135 117 I CB 1.877 39.893 38.000 0.026 0.000 1.288 117 I HN 0.737 nan 8.210 nan 0.000 0.448 118 T N 2.117 116.555 114.554 -0.193 0.000 2.907 118 T HA 0.832 5.204 4.350 0.036 0.000 0.284 118 T C 0.321 174.787 174.700 -0.391 0.000 1.004 118 T CA -0.740 61.239 62.100 -0.202 0.000 1.063 118 T CB 1.588 70.234 68.868 -0.370 0.000 0.992 118 T HN 0.653 nan 8.240 nan 0.000 0.483 119 G N 1.662 110.407 108.800 -0.093 0.000 2.511 119 G HA2 0.668 4.649 3.960 0.036 0.000 0.316 119 G HA3 0.668 4.649 3.960 0.036 0.000 0.316 119 G C -2.687 172.212 174.900 -0.001 0.000 1.210 119 G CA -2.023 43.043 45.100 -0.056 0.000 0.969 119 G HN 0.739 nan 8.290 nan 0.000 0.492 120 P HA 0.225 nan 4.420 nan 0.000 0.271 120 P C -0.104 177.280 177.300 0.140 0.000 1.216 120 P CA 0.074 63.199 63.100 0.042 0.000 0.771 120 P CB 1.334 33.025 31.700 -0.014 0.000 0.864 121 V N 0.533 120.544 119.914 0.161 0.000 3.046 121 V HA 0.542 4.684 4.120 0.036 0.000 0.316 121 V C -0.470 175.694 176.094 0.117 0.000 1.104 121 V CA -0.840 61.520 62.300 0.100 0.000 1.006 121 V CB 2.080 33.879 31.823 -0.041 0.000 1.058 121 V HN 0.650 nan 8.190 nan 0.000 0.440 122 H N 1.721 120.797 119.070 0.010 0.000 2.541 122 H HA 0.502 5.079 4.556 0.036 0.000 0.316 122 H C 0.397 175.747 175.328 0.037 0.000 1.043 122 H CA -0.348 55.715 56.048 0.025 0.000 1.232 122 H CB 1.884 31.652 29.762 0.011 0.000 1.406 122 H HN 0.852 nan 8.280 nan 0.000 0.469 123 K N 2.851 123.282 120.400 0.052 0.000 2.001 123 K HA -0.072 4.270 4.320 0.036 0.000 0.208 123 K C 2.062 178.796 176.600 0.223 0.000 1.048 123 K CA 1.053 57.470 56.287 0.216 0.000 0.932 123 K CB -0.137 32.410 32.500 0.078 0.000 0.715 123 K HN 0.716 nan 8.250 nan 0.000 0.437 124 G N 1.776 110.682 108.800 0.177 0.000 2.719 124 G HA2 -0.359 3.623 3.960 0.036 0.000 0.219 124 G HA3 -0.359 3.623 3.960 0.036 0.000 0.219 124 G C 1.567 176.607 174.900 0.233 0.000 1.234 124 G CA 1.391 46.655 45.100 0.274 0.000 0.788 124 G HN 0.221 nan 8.290 nan 0.000 0.619 125 V N 1.115 121.174 119.914 0.242 0.000 2.370 125 V HA -0.205 3.937 4.120 0.036 0.000 0.252 125 V C 2.810 178.892 176.094 -0.020 0.000 1.068 125 V CA 2.208 64.493 62.300 -0.025 0.000 1.061 125 V CB -0.304 31.393 31.823 -0.210 0.000 0.656 125 V HN 0.498 nan 8.190 nan 0.000 0.455 126 I N 0.103 120.673 120.570 -0.000 0.000 2.202 126 I HA -0.201 3.990 4.170 0.036 0.000 0.242 126 I C 2.354 178.429 176.117 -0.071 0.000 1.091 126 I CA 1.786 63.014 61.300 -0.120 0.000 1.368 126 I CB -0.638 37.213 38.000 -0.248 0.000 1.058 126 I HN 0.385 nan 8.210 nan 0.000 0.410 127 N N 0.971 119.687 118.700 0.025 0.000 2.142 127 N HA -0.171 4.591 4.740 0.036 0.000 0.186 127 N C 1.334 176.849 175.510 0.009 0.000 1.023 127 N CA 1.452 54.521 53.050 0.032 0.000 0.852 127 N CB -0.437 38.086 38.487 0.061 0.000 0.998 127 N HN 0.329 nan 8.380 nan 0.000 0.424 128 D N 1.036 121.443 120.400 0.012 0.000 2.265 128 D HA -0.076 4.586 4.640 0.036 0.000 0.208 128 D C 1.374 177.669 176.300 -0.007 0.000 0.977 128 D CA 0.576 54.579 54.000 0.005 0.000 0.871 128 D CB -0.211 40.591 40.800 0.003 0.000 0.925 128 D HN 0.254 nan 8.370 nan 0.000 0.485 129 A N -0.361 122.438 122.820 -0.036 0.000 2.238 129 A HA 0.439 4.780 4.320 0.036 0.000 0.208 129 A C 1.675 179.246 177.584 -0.021 0.000 1.177 129 A CA 0.807 52.819 52.037 -0.041 0.000 0.804 129 A CB -0.298 18.627 19.000 -0.124 0.000 0.823 129 A HN 0.231 nan 8.150 nan 0.000 0.482 130 G N -0.805 107.987 108.800 -0.014 0.000 2.142 130 G HA2 -0.194 3.788 3.960 0.036 0.000 0.225 130 G HA3 -0.194 3.788 3.960 0.036 0.000 0.225 130 G C -0.102 174.799 174.900 0.002 0.000 1.015 130 G CA 0.229 45.338 45.100 0.015 0.000 0.716 130 G HN 0.494 nan 8.290 nan 0.000 0.508 131 I N 0.552 121.093 120.570 -0.047 0.000 2.378 131 I HA 0.327 4.519 4.170 0.036 0.000 0.291 131 I C -2.298 173.844 176.117 0.042 0.000 0.992 131 I CA -2.680 58.597 61.300 -0.039 0.000 1.154 131 I CB 2.256 40.150 38.000 -0.176 0.000 1.315 131 I HN -0.196 nan 8.210 nan 0.000 0.448 132 P HA 0.093 nan 4.420 nan 0.000 0.268 132 P C -1.045 176.381 177.300 0.210 0.000 1.282 132 P CA 0.317 63.482 63.100 0.109 0.000 0.880 132 P CB -0.196 31.555 31.700 0.086 0.000 0.971 133 F N 3.025 122.963 119.950 -0.020 0.000 2.562 133 F HA 0.294 4.840 4.527 0.031 0.000 0.319 133 F C 0.688 176.466 175.800 -0.037 0.000 1.154 133 F CA -0.441 57.539 58.000 -0.034 0.000 0.931 133 F CB 1.525 40.469 39.000 -0.094 0.000 1.198 133 F HN 0.053 nan 8.300 nan 0.000 0.444 134 T N 1.316 115.551 114.554 -0.532 0.000 3.023 134 T HA 0.614 4.986 4.350 0.036 0.000 0.253 134 T C 0.594 174.918 174.700 -0.627 0.000 1.038 134 T CA 0.112 61.954 62.100 -0.431 0.000 0.962 134 T CB 0.064 68.804 68.868 -0.214 0.000 1.018 134 T HN 1.097 nan 8.240 nan 0.000 0.521 135 G N 0.110 108.111 108.800 -1.332 0.000 2.326 135 G HA2 0.098 4.080 3.960 0.036 0.000 0.413 135 G HA3 0.098 4.080 3.960 0.036 0.000 0.413 135 G C -0.291 174.224 174.900 -0.642 0.000 1.444 135 G CA -0.566 43.986 45.100 -0.913 0.000 1.002 135 G HN 0.183 nan 8.290 nan 0.000 0.649 136 H N -0.117 118.838 119.070 -0.192 0.000 2.289 136 H HA -0.113 4.463 4.556 0.033 0.000 0.294 136 H C 2.940 178.259 175.328 -0.016 0.000 1.095 136 H CA 3.009 58.999 56.048 -0.096 0.000 1.256 136 H CB 0.059 29.915 29.762 0.155 0.000 1.359 136 H HN 0.510 nan 8.280 nan 0.000 0.487 137 T N 0.254 114.937 114.554 0.215 0.000 2.897 137 T HA -0.134 4.238 4.350 0.036 0.000 0.271 137 T C 1.494 176.253 174.700 0.097 0.000 1.084 137 T CA 1.575 63.784 62.100 0.182 0.000 1.123 137 T CB -0.091 68.835 68.868 0.095 0.000 0.865 137 T HN 0.379 nan 8.240 nan 0.000 0.496 138 E N -0.080 120.125 120.200 0.008 0.000 2.166 138 E HA 0.232 4.604 4.350 0.036 0.000 0.192 138 E C 1.492 178.105 176.600 0.022 0.000 0.967 138 E CA 0.037 56.426 56.400 -0.018 0.000 0.840 138 E CB -0.355 29.286 29.700 -0.097 0.000 0.795 138 E HN 0.478 nan 8.360 nan 0.000 0.470 139 F N 0.193 120.054 119.950 -0.148 0.000 2.075 139 F HA -0.178 4.384 4.527 0.059 0.000 0.297 139 F C 1.491 177.274 175.800 -0.029 0.000 1.113 139 F CA 1.378 59.313 58.000 -0.108 0.000 1.218 139 F CB -0.126 38.787 39.000 -0.144 0.000 0.984 139 F HN -0.029 nan 8.300 nan 0.000 0.472 140 F N 0.846 120.975 119.950 0.299 0.000 2.234 140 F HA -0.074 4.467 4.527 0.023 0.000 0.299 140 F C 2.511 178.342 175.800 0.051 0.000 1.087 140 F CA 1.353 59.476 58.000 0.205 0.000 1.340 140 F CB -1.266 37.939 39.000 0.341 0.000 1.031 140 F HN 0.135 nan 8.300 nan 0.000 0.500 141 E N 0.551 120.861 120.200 0.184 0.000 2.051 141 E HA -0.267 4.105 4.350 0.036 0.000 0.192 141 E C 2.240 178.855 176.600 0.024 0.000 0.991 141 E CA 1.510 57.954 56.400 0.074 0.000 0.799 141 E CB -0.137 29.590 29.700 0.046 0.000 0.748 141 E HN 0.567 nan 8.360 nan 0.000 0.449 142 E N 0.508 120.695 120.200 -0.022 0.000 2.046 142 E HA -0.208 4.163 4.350 0.036 0.000 0.190 142 E C 2.313 178.870 176.600 -0.072 0.000 0.982 142 E CA 0.632 57.002 56.400 -0.050 0.000 0.800 142 E CB -0.145 29.513 29.700 -0.070 0.000 0.756 142 E HN 0.068 nan 8.360 nan 0.000 0.449 143 R N -0.026 120.376 120.500 -0.164 0.000 2.200 143 R HA -0.059 4.302 4.340 0.036 0.000 0.234 143 R C 1.492 177.792 176.300 -0.000 0.000 1.127 143 R CA 1.475 57.483 56.100 -0.153 0.000 0.989 143 R CB 0.018 30.108 30.300 -0.349 0.000 0.869 143 R HN 0.085 nan 8.270 nan 0.000 0.459 144 S N 0.151 115.889 115.700 0.064 0.000 2.556 144 S HA 0.065 4.556 4.470 0.036 0.000 0.216 144 S C -0.272 174.363 174.600 0.058 0.000 0.970 144 S CA -0.202 58.068 58.200 0.115 0.000 0.912 144 S CB 0.581 63.890 63.200 0.182 0.000 0.790 144 S HN 0.337 nan 8.310 nan 0.000 0.504 145 Q N 0.203 120.018 119.800 0.025 0.000 2.463 145 Q HA -0.190 4.172 4.340 0.036 0.000 0.299 145 Q C -0.139 175.869 176.000 0.013 0.000 1.353 145 Q CA 0.380 56.191 55.803 0.013 0.000 0.828 145 Q CB -1.826 26.920 28.738 0.014 0.000 1.157 145 Q HN 0.571 nan 8.270 nan 0.000 0.436 146 A N 0.703 123.529 122.820 0.011 0.000 2.320 146 A HA 0.247 4.589 4.320 0.036 0.000 0.287 146 A C 1.042 178.624 177.584 -0.003 0.000 1.181 146 A CA 0.105 52.142 52.037 0.000 0.000 0.831 146 A CB 0.842 19.837 19.000 -0.008 0.000 1.102 146 A HN 0.399 nan 8.150 nan 0.000 0.513 147 K N 1.322 121.718 120.400 -0.006 0.000 2.103 147 K HA -0.150 4.192 4.320 0.036 0.000 0.207 147 K C 0.378 176.975 176.600 -0.004 0.000 1.048 147 K CA 1.988 58.271 56.287 -0.006 0.000 0.930 147 K CB -0.134 32.360 32.500 -0.010 0.000 0.716 147 K HN 0.787 nan 8.250 nan 0.000 0.444 148 K N -1.008 119.389 120.400 -0.005 0.000 2.768 148 K HA 0.116 4.457 4.320 0.036 0.000 0.283 148 K C -1.049 175.549 176.600 -0.004 0.000 1.078 148 K CA -0.580 55.706 56.287 -0.002 0.000 0.920 148 K CB 0.856 33.357 32.500 0.002 0.000 1.390 148 K HN -0.091 nan 8.250 nan 0.000 0.389 149 V N -0.480 119.432 119.914 -0.002 0.000 3.240 149 V HA 0.925 5.067 4.120 0.036 0.000 0.306 149 V C -0.548 175.548 176.094 0.003 0.000 1.227 149 V CA -0.486 61.812 62.300 -0.003 0.000 1.047 149 V CB 1.636 33.456 31.823 -0.007 0.000 1.203 149 V HN 0.609 nan 8.190 nan 0.000 0.471 154 A N 2.533 125.382 122.820 0.049 0.000 2.380 154 A HA 0.859 5.201 4.320 0.036 0.000 0.315 154 A C 0.553 178.175 177.584 0.063 0.000 1.101 154 A CA 0.364 52.438 52.037 0.061 0.000 0.771 154 A CB 1.743 20.808 19.000 0.109 0.000 1.287 154 A HN 0.799 nan 8.150 nan 0.000 0.436 155 T N -1.007 113.583 114.554 0.060 0.000 3.286 155 T HA 0.347 4.719 4.350 0.036 0.000 0.237 155 T C 0.899 175.637 174.700 0.063 0.000 0.969 155 T CA 1.101 63.236 62.100 0.057 0.000 1.298 155 T CB -0.222 68.676 68.868 0.049 0.000 1.053 155 T HN 0.692 nan 8.240 nan 0.000 0.402 156 E N 0.533 120.768 120.200 0.059 0.000 3.269 156 E HA 0.365 4.737 4.350 0.036 0.000 0.272 156 E C 1.685 178.317 176.600 0.054 0.000 1.191 156 E CA 0.430 56.865 56.400 0.059 0.000 1.940 156 E CB -0.467 29.262 29.700 0.048 0.000 2.232 156 E HN 0.420 nan 8.360 nan 0.000 0.979 157 E N 0.722 120.948 120.200 0.043 0.000 2.526 157 E HA 0.423 4.795 4.350 0.036 0.000 0.208 157 E C 0.042 176.657 176.600 0.025 0.000 0.997 157 E CA 0.089 56.508 56.400 0.032 0.000 0.961 157 E CB 0.521 30.239 29.700 0.031 0.000 1.030 157 E HN 0.085 nan 8.360 nan 0.000 0.483 158 L N 1.708 122.953 121.223 0.035 0.000 2.316 158 L HA 0.540 4.901 4.340 0.036 0.000 0.280 158 L C -0.739 176.145 176.870 0.023 0.000 1.006 158 L CA -0.788 54.075 54.840 0.038 0.000 0.836 158 L CB 1.572 43.676 42.059 0.075 0.000 1.221 158 L HN 0.104 nan 8.230 nan 0.000 0.418 159 R N 4.416 124.907 120.500 -0.016 0.000 2.480 159 R HA 0.737 5.099 4.340 0.036 0.000 0.306 159 R C -1.431 174.843 176.300 -0.043 0.000 0.958 159 R CA -0.876 55.194 56.100 -0.050 0.000 0.861 159 R CB 2.269 32.471 30.300 -0.163 0.000 1.171 159 R HN 0.368 nan 8.270 nan 0.000 0.445 160 V N 2.185 122.091 119.914 -0.015 0.000 2.487 160 V HA 0.615 4.756 4.120 0.036 0.000 0.298 160 V C -0.152 175.924 176.094 -0.030 0.000 1.028 160 V CA -0.782 61.517 62.300 -0.002 0.000 0.860 160 V CB 1.699 33.555 31.823 0.055 0.000 0.991 160 V HN 0.923 nan 8.190 nan 0.000 0.427 161 A N 5.664 128.459 122.820 -0.042 0.000 2.325 161 A HA 0.923 5.265 4.320 0.036 0.000 0.333 161 A C -0.849 176.714 177.584 -0.035 0.000 1.155 161 A CA -0.621 51.391 52.037 -0.040 0.000 0.814 161 A CB 0.966 19.937 19.000 -0.047 0.000 1.206 161 A HN 0.798 nan 8.150 nan 0.000 0.482 162 L N 2.150 123.355 121.223 -0.029 0.000 2.319 162 L HA 0.429 4.791 4.340 0.036 0.000 0.281 162 L C 1.310 178.178 176.870 -0.003 0.000 1.005 162 L CA -0.605 54.223 54.840 -0.020 0.000 0.828 162 L CB 1.616 43.663 42.059 -0.020 0.000 1.227 162 L HN 0.929 nan 8.230 nan 0.000 0.415 163 A N 2.519 125.343 122.820 0.007 0.000 1.933 163 A HA -0.045 4.297 4.320 0.036 0.000 0.218 163 A C 1.053 178.654 177.584 0.028 0.000 1.175 163 A CA 1.836 53.883 52.037 0.016 0.000 0.628 163 A CB -0.324 18.689 19.000 0.022 0.000 0.814 163 A HN 0.715 nan 8.150 nan 0.000 0.444 164 T N -4.276 110.309 114.554 0.053 0.000 2.906 164 T HA 0.562 4.934 4.350 0.036 0.000 0.295 164 T C 0.187 174.921 174.700 0.057 0.000 1.061 164 T CA 0.025 62.157 62.100 0.054 0.000 1.000 164 T CB 1.803 70.719 68.868 0.079 0.000 1.103 164 T HN 0.432 nan 8.240 nan 0.000 0.486 165 T N -1.082 113.478 114.554 0.010 0.000 2.124 165 T HA 0.283 4.655 4.350 0.036 0.000 0.184 165 T C 0.388 175.083 174.700 -0.010 0.000 0.688 165 T CA -0.424 61.644 62.100 -0.053 0.000 1.680 165 T CB -0.782 67.941 68.868 -0.241 0.000 3.188 165 T HN 0.767 nan 8.240 nan 0.000 0.398 166 H N 1.404 120.473 119.070 -0.002 0.000 3.198 166 H HA 0.500 5.078 4.556 0.037 0.000 0.255 166 H C -0.644 174.644 175.328 -0.066 0.000 1.729 166 H CA -0.503 55.486 56.048 -0.099 0.000 1.495 166 H CB -0.792 28.895 29.762 -0.125 0.000 1.807 166 H HN 0.145 nan 8.280 nan 0.000 0.554 167 L N 2.890 124.150 121.223 0.061 0.000 2.354 167 L HA 0.418 4.780 4.340 0.036 0.000 0.269 167 L C -2.055 174.812 176.870 -0.005 0.000 1.005 167 L CA -2.441 52.411 54.840 0.020 0.000 0.819 167 L CB 1.911 43.979 42.059 0.016 0.000 1.311 167 L HN 0.311 nan 8.230 nan 0.000 0.423 168 P HA 0.019 nan 4.420 nan 0.000 0.269 168 P C 0.573 177.840 177.300 -0.054 0.000 1.209 168 P CA -0.386 62.692 63.100 -0.037 0.000 0.776 168 P CB 0.739 32.417 31.700 -0.035 0.000 0.876 169 L N 3.719 124.900 121.223 -0.070 0.000 2.051 169 L HA -0.235 4.126 4.340 0.036 0.000 0.214 169 L C 2.366 179.160 176.870 -0.127 0.000 1.076 169 L CA 1.908 56.673 54.840 -0.125 0.000 0.758 169 L CB -0.655 41.335 42.059 -0.116 0.000 0.890 169 L HN 0.390 nan 8.230 nan 0.000 0.433 170 R N -1.295 119.156 120.500 -0.082 0.000 2.193 170 R HA -0.125 4.237 4.340 0.036 0.000 0.229 170 R C 0.692 176.956 176.300 -0.060 0.000 1.110 170 R CA 1.636 57.695 56.100 -0.068 0.000 0.988 170 R CB -0.706 29.565 30.300 -0.047 0.000 0.871 170 R HN 0.392 nan 8.270 nan 0.000 0.458 171 D N 0.501 120.868 120.400 -0.055 0.000 2.363 171 D HA 0.145 4.806 4.640 0.036 0.000 0.214 171 D C 1.641 177.917 176.300 -0.041 0.000 1.093 171 D CA 0.053 54.029 54.000 -0.040 0.000 0.837 171 D CB 0.234 41.018 40.800 -0.026 0.000 0.948 171 D HN 0.306 nan 8.370 nan 0.000 0.507 172 I N 1.519 122.047 120.570 -0.070 0.000 2.110 172 I HA -0.240 3.952 4.170 0.036 0.000 0.236 172 I C 2.665 178.760 176.117 -0.037 0.000 1.068 172 I CA 0.983 62.245 61.300 -0.062 0.000 1.333 172 I CB -0.416 37.490 38.000 -0.157 0.000 1.054 172 I HN -0.068 nan 8.210 nan 0.000 0.402 173 A N 1.134 123.922 122.820 -0.054 0.000 1.894 173 A HA -0.349 3.993 4.320 0.036 0.000 0.220 173 A C 1.961 179.538 177.584 -0.011 0.000 1.237 173 A CA 2.723 54.744 52.037 -0.027 0.000 0.660 173 A CB -1.039 17.941 19.000 -0.033 0.000 0.835 173 A HN 0.474 nan 8.150 nan 0.000 0.461 174 D N -0.482 119.909 120.400 -0.014 0.000 2.219 174 D HA 0.019 4.681 4.640 0.036 0.000 0.205 174 D C 2.142 178.441 176.300 -0.001 0.000 0.970 174 D CA 1.294 55.291 54.000 -0.006 0.000 0.851 174 D CB -0.395 40.400 40.800 -0.009 0.000 0.943 174 D HN 0.507 nan 8.370 nan 0.000 0.488 175 A N 0.587 123.407 122.820 -0.000 0.000 1.969 175 A HA -0.085 4.257 4.320 0.036 0.000 0.218 175 A C 1.140 178.732 177.584 0.014 0.000 1.169 175 A CA 0.373 52.414 52.037 0.007 0.000 0.635 175 A CB -0.262 18.744 19.000 0.009 0.000 0.810 175 A HN 0.090 nan 8.150 nan 0.000 0.445 176 I N 2.083 122.663 120.570 0.017 0.000 2.329 176 I HA 0.187 4.379 4.170 0.036 0.000 0.295 176 I C 0.752 176.876 176.117 0.012 0.000 1.109 176 I CA 0.634 61.945 61.300 0.019 0.000 1.297 176 I CB 0.231 38.248 38.000 0.029 0.000 1.433 176 I HN 0.317 nan 8.210 nan 0.000 0.509 177 T N 4.155 118.716 114.554 0.013 0.000 2.916 177 T HA 0.522 4.894 4.350 0.036 0.000 0.292 177 T C -1.957 172.755 174.700 0.020 0.000 1.064 177 T CA -1.858 60.252 62.100 0.016 0.000 1.011 177 T CB 2.175 71.055 68.868 0.021 0.000 1.152 177 T HN 0.235 nan 8.240 nan 0.000 0.510 178 P HA -0.088 nan 4.420 nan 0.000 0.219 178 P C 1.523 178.906 177.300 0.138 0.000 1.146 178 P CA 1.355 64.493 63.100 0.063 0.000 0.808 178 P CB -0.296 31.467 31.700 0.105 0.000 0.779 179 A N 0.256 123.135 122.820 0.098 0.000 1.858 179 A HA -0.167 4.175 4.320 0.036 0.000 0.216 179 A C 2.295 179.925 177.584 0.077 0.000 1.190 179 A CA 1.650 53.742 52.037 0.091 0.000 0.617 179 A CB -1.652 17.376 19.000 0.048 0.000 0.827 179 A HN 0.201 nan 8.150 nan 0.000 0.443 180 L N -0.037 121.214 121.223 0.045 0.000 1.994 180 L HA -0.127 4.235 4.340 0.036 0.000 0.208 180 L C 2.348 179.233 176.870 0.025 0.000 1.071 180 L CA 1.784 56.642 54.840 0.031 0.000 0.745 180 L CB -0.476 41.595 42.059 0.020 0.000 0.892 180 L HN 0.416 nan 8.230 nan 0.000 0.431 181 L N -1.156 120.066 121.223 -0.002 0.000 2.079 181 L HA -0.265 4.096 4.340 0.036 0.000 0.210 181 L C 2.719 179.548 176.870 -0.068 0.000 1.081 181 L CA 1.299 56.106 54.840 -0.056 0.000 0.752 181 L CB -1.103 40.885 42.059 -0.118 0.000 0.896 181 L HN 0.458 nan 8.230 nan 0.000 0.433 182 H N 0.028 119.096 119.070 -0.003 0.000 2.326 182 H HA -0.138 4.439 4.556 0.036 0.000 0.301 182 H C 2.230 177.556 175.328 -0.002 0.000 1.081 182 H CA 1.520 57.564 56.048 -0.006 0.000 1.334 182 H CB 0.070 29.826 29.762 -0.009 0.000 1.385 182 H HN 0.407 nan 8.280 nan 0.000 0.504 183 E N 0.057 120.334 120.200 0.128 0.000 2.058 183 E HA -0.133 4.238 4.350 0.036 0.000 0.194 183 E C 2.437 179.067 176.600 0.050 0.000 0.997 183 E CA 1.276 57.716 56.400 0.067 0.000 0.801 183 E CB 0.102 29.828 29.700 0.044 0.000 0.746 183 E HN 0.087 nan 8.360 nan 0.000 0.450 184 V N 1.427 121.363 119.914 0.037 0.000 2.220 184 V HA -0.301 3.841 4.120 0.036 0.000 0.246 184 V C 2.294 178.406 176.094 0.030 0.000 1.049 184 V CA 1.892 64.207 62.300 0.024 0.000 1.003 184 V CB -0.454 31.373 31.823 0.008 0.000 0.634 184 V HN 0.305 nan 8.190 nan 0.000 0.444 185 I N 0.257 120.838 120.570 0.019 0.000 2.335 185 I HA -0.267 3.925 4.170 0.036 0.000 0.251 185 I C 2.632 178.799 176.117 0.083 0.000 1.129 185 I CA 1.371 62.688 61.300 0.029 0.000 1.402 185 I CB -0.634 37.358 38.000 -0.013 0.000 1.069 185 I HN 0.329 nan 8.210 nan 0.000 0.424 186 A N 1.353 124.223 122.820 0.085 0.000 1.865 186 A HA -0.193 4.149 4.320 0.036 0.000 0.217 186 A C 2.289 179.960 177.584 0.145 0.000 1.191 186 A CA 1.622 53.725 52.037 0.110 0.000 0.623 186 A CB -0.834 18.211 19.000 0.075 0.000 0.826 186 A HN 0.372 nan 8.150 nan 0.000 0.444 187 I N -0.825 119.807 120.570 0.103 0.000 2.286 187 I HA -0.218 3.974 4.170 0.036 0.000 0.248 187 I C 2.444 178.647 176.117 0.144 0.000 1.115 187 I CA 1.142 62.514 61.300 0.122 0.000 1.392 187 I CB -0.272 37.769 38.000 0.069 0.000 1.065 187 I HN 0.412 nan 8.210 nan 0.000 0.418 188 L N 0.409 121.692 121.223 0.100 0.000 2.005 188 L HA -0.261 4.101 4.340 0.036 0.000 0.207 188 L C 2.689 179.595 176.870 0.061 0.000 1.072 188 L CA 2.019 56.893 54.840 0.056 0.000 0.744 188 L CB -1.075 40.997 42.059 0.022 0.000 0.895 188 L HN 0.270 nan 8.230 nan 0.000 0.433 189 H N -1.700 117.389 119.070 0.031 0.000 2.353 189 H HA -0.238 4.340 4.556 0.036 0.000 0.300 189 H C 2.236 177.603 175.328 0.065 0.000 1.090 189 H CA 2.071 58.136 56.048 0.029 0.000 1.327 189 H CB 0.026 29.808 29.762 0.035 0.000 1.383 189 H HN 0.658 nan 8.280 nan 0.000 0.508 190 H N 0.604 119.719 119.070 0.075 0.000 2.267 190 H HA -0.120 4.458 4.556 0.035 0.000 0.297 190 H C 1.623 176.956 175.328 0.008 0.000 1.080 190 H CA 2.378 58.453 56.048 0.044 0.000 1.278 190 H CB -0.275 29.529 29.762 0.070 0.000 1.365 190 H HN 0.311 nan 8.280 nan 0.000 0.489 191 D N -0.225 120.140 120.400 -0.058 0.000 2.219 191 D HA -0.083 4.578 4.640 0.036 0.000 0.205 191 D C 2.224 178.606 176.300 0.137 0.000 0.970 191 D CA 0.746 54.740 54.000 -0.010 0.000 0.851 191 D CB -0.152 40.745 40.800 0.161 0.000 0.943 191 D HN 0.399 nan 8.370 nan 0.000 0.488 192 L N -0.278 120.938 121.223 -0.011 0.000 2.291 192 L HA -0.030 4.332 4.340 0.036 0.000 0.214 192 L C 2.371 179.223 176.870 -0.030 0.000 1.120 192 L CA 0.674 55.474 54.840 -0.067 0.000 0.799 192 L CB -0.012 41.898 42.059 -0.250 0.000 0.925 192 L HN -0.049 nan 8.230 nan 0.000 0.446 193 R N -0.183 120.231 120.500 -0.143 0.000 2.062 193 R HA -0.028 4.334 4.340 0.036 0.000 0.218 193 R C 1.178 177.409 176.300 -0.116 0.000 1.161 193 R CA 1.283 57.293 56.100 -0.150 0.000 0.994 193 R CB 0.157 30.322 30.300 -0.225 0.000 0.888 193 R HN 0.253 nan 8.270 nan 0.000 0.442 194 T N -1.116 113.306 114.554 -0.219 0.000 3.389 194 T HA 0.405 4.777 4.350 0.036 0.000 0.238 194 T C 0.251 174.857 174.700 -0.156 0.000 1.178 194 T CA -0.475 61.496 62.100 -0.214 0.000 1.117 194 T CB 0.577 69.221 68.868 -0.373 0.000 1.177 194 T HN 0.221 nan 8.240 nan 0.000 0.653 195 K N -0.715 119.631 120.400 -0.090 0.000 1.960 195 K HA 0.089 4.431 4.320 0.036 0.000 0.118 195 K C 0.076 176.509 176.600 -0.280 0.000 2.331 195 K CA 0.042 56.227 56.287 -0.171 0.000 1.182 195 K CB -0.150 32.250 32.500 -0.167 0.000 2.595 195 K HN 0.289 nan 8.250 nan 0.000 0.428 196 F N 1.422 121.326 119.950 -0.078 0.000 2.749 196 F HA 0.252 4.801 4.527 0.036 0.000 0.300 196 F C 1.172 176.939 175.800 -0.054 0.000 1.103 196 F CA 0.810 58.776 58.000 -0.057 0.000 1.342 196 F CB 1.276 40.240 39.000 -0.059 0.000 1.098 196 F HN 0.293 nan 8.300 nan 0.000 0.586 197 G N 1.937 110.779 108.800 0.071 0.000 2.273 197 G HA2 -0.310 3.672 3.960 0.036 0.000 0.280 197 G HA3 -0.310 3.672 3.960 0.036 0.000 0.280 197 G C -0.023 174.893 174.900 0.025 0.000 1.047 197 G CA -0.069 45.045 45.100 0.024 0.000 0.869 197 G HN 0.353 nan 8.290 nan 0.000 0.502 198 I N 0.281 120.861 120.570 0.017 0.000 2.312 198 I HA 0.474 4.666 4.170 0.036 0.000 0.290 198 I C 1.622 177.714 176.117 -0.041 0.000 1.008 198 I CA -0.366 60.926 61.300 -0.012 0.000 1.226 198 I CB 1.289 39.270 38.000 -0.031 0.000 1.371 198 I HN 0.158 nan 8.210 nan 0.000 0.468 199 A N 5.567 128.374 122.820 -0.021 0.000 1.849 199 A HA -0.100 4.242 4.320 0.036 0.000 0.217 199 A C 1.153 178.729 177.584 -0.014 0.000 1.202 199 A CA 1.568 53.597 52.037 -0.013 0.000 0.629 199 A CB -0.062 18.939 19.000 0.001 0.000 0.834 199 A HN 0.677 nan 8.150 nan 0.000 0.447 200 E N 0.283 120.482 120.200 -0.003 0.000 2.546 200 E HA 0.280 4.652 4.350 0.036 0.000 0.227 200 E C -2.743 173.864 176.600 0.011 0.000 1.009 200 E CA -2.363 54.053 56.400 0.028 0.000 0.813 200 E CB 0.937 30.663 29.700 0.043 0.000 1.269 200 E HN 0.357 nan 8.360 nan 0.000 0.432 201 P HA 0.061 nan 4.420 nan 0.000 0.267 201 P C -0.533 176.785 177.300 0.031 0.000 1.205 201 P CA -0.030 63.037 63.100 -0.055 0.000 0.765 201 P CB 0.620 32.207 31.700 -0.189 0.000 0.828 202 R N 3.566 124.065 120.500 -0.002 0.000 2.247 202 R HA 0.487 4.849 4.340 0.036 0.000 0.329 202 R C 0.052 176.341 176.300 -0.018 0.000 1.014 202 R CA -0.568 55.535 56.100 0.004 0.000 0.907 202 R CB 0.471 30.767 30.300 -0.006 0.000 1.146 202 R HN 0.483 nan 8.270 nan 0.000 0.499 203 I N 3.903 124.469 120.570 -0.007 0.000 2.385 203 I HA 0.237 4.429 4.170 0.036 0.000 0.294 203 I C 0.108 176.193 176.117 -0.054 0.000 0.988 203 I CA -0.664 60.614 61.300 -0.037 0.000 1.265 203 I CB 1.144 39.133 38.000 -0.018 0.000 1.388 203 I HN 0.342 nan 8.210 nan 0.000 0.480 204 L N 6.482 127.652 121.223 -0.090 0.000 2.307 204 L HA 0.523 4.885 4.340 0.036 0.000 0.282 204 L C -0.658 176.132 176.870 -0.133 0.000 1.051 204 L CA -0.734 54.036 54.840 -0.117 0.000 0.804 204 L CB 1.785 43.739 42.059 -0.175 0.000 1.197 204 L HN 0.306 nan 8.230 nan 0.000 0.431 205 V N 2.032 121.873 119.914 -0.123 0.000 2.444 205 V HA 0.274 4.415 4.120 0.036 0.000 0.294 205 V C -0.108 175.912 176.094 -0.123 0.000 1.022 205 V CA -0.759 61.474 62.300 -0.111 0.000 0.850 205 V CB 1.680 33.455 31.823 -0.079 0.000 0.992 205 V HN 0.830 nan 8.190 nan 0.000 0.426 206 C N 3.884 123.110 119.300 -0.123 0.000 2.604 206 C HA 0.638 5.120 4.460 0.036 0.000 0.396 206 C C 1.303 176.257 174.990 -0.061 0.000 1.282 206 C CA -0.165 58.788 59.018 -0.109 0.000 2.292 206 C CB 0.450 28.130 27.740 -0.099 0.000 2.633 206 C HN 1.060 nan 8.230 nan 0.000 0.620 207 G N 0.885 109.659 108.800 -0.043 0.000 2.504 207 G HA2 0.436 4.418 3.960 0.036 0.000 0.288 207 G HA3 0.436 4.418 3.960 0.036 0.000 0.288 207 G C 0.520 175.441 174.900 0.035 0.000 1.182 207 G CA -0.462 44.633 45.100 -0.007 0.000 0.894 207 G HN 0.745 nan 8.290 nan 0.000 0.521 208 L N 0.417 121.678 121.223 0.063 0.000 2.056 208 L HA 0.089 4.451 4.340 0.036 0.000 0.207 208 L C 1.097 178.060 176.870 0.154 0.000 1.078 208 L CA 1.068 55.987 54.840 0.132 0.000 0.749 208 L CB -0.540 41.573 42.059 0.090 0.000 0.901 208 L HN 0.422 nan 8.230 nan 0.000 0.433 209 N N 0.651 119.404 118.700 0.089 0.000 2.476 209 N HA 0.285 5.047 4.740 0.036 0.000 0.275 209 N C -2.516 173.033 175.510 0.066 0.000 1.190 209 N CA -1.471 51.627 53.050 0.081 0.000 0.977 209 N CB 0.082 38.605 38.487 0.060 0.000 1.200 209 N HN 0.086 nan 8.380 nan 0.000 0.515 210 P HA 0.056 nan 4.420 nan 0.000 0.271 210 P C -0.461 176.867 177.300 0.046 0.000 1.216 210 P CA 0.571 63.663 63.100 -0.013 0.000 0.771 210 P CB 0.314 32.029 31.700 0.026 0.000 0.864 211 H N 1.936 121.010 119.070 0.007 0.000 2.992 211 H HA -0.209 4.369 4.556 0.037 0.000 0.266 211 H C 0.874 176.197 175.328 -0.008 0.000 1.200 211 H CA 0.820 56.866 56.048 -0.005 0.000 1.135 211 H CB -2.193 27.568 29.762 -0.000 0.000 1.282 211 H HN 0.759 nan 8.280 nan 0.000 0.351 212 A N -1.171 121.680 122.820 0.051 0.000 2.799 212 A HA -0.109 4.233 4.320 0.036 0.000 0.287 212 A C 2.077 179.690 177.584 0.049 0.000 1.484 212 A CA 2.118 54.174 52.037 0.032 0.000 0.813 212 A CB -1.898 17.106 19.000 0.008 0.000 1.009 212 A HN 2.123 nan 8.150 nan 0.000 0.545 213 G N -2.926 105.917 108.800 0.072 0.000 2.179 213 G HA2 0.316 4.298 3.960 0.036 0.000 0.260 213 G HA3 0.316 4.298 3.960 0.036 0.000 0.260 213 G C 0.572 175.503 174.900 0.051 0.000 0.977 213 G CA 1.542 46.677 45.100 0.058 0.000 0.641 213 G HN 2.665 nan 8.290 nan 0.000 0.533 214 E N -0.891 119.348 120.200 0.065 0.000 2.202 214 E HA 0.205 4.577 4.350 0.036 0.000 0.214 214 E C 2.271 178.877 176.600 0.012 0.000 1.303 214 E CA 1.502 57.919 56.400 0.028 0.000 0.714 214 E CB -2.088 27.604 29.700 -0.013 0.000 1.130 214 E HN 2.785 nan 8.360 nan 0.000 0.356 215 G N -0.827 107.983 108.800 0.016 0.000 3.133 215 G HA2 -0.120 3.862 3.960 0.036 0.000 0.357 215 G HA3 -0.120 3.862 3.960 0.036 0.000 0.357 215 G C 1.403 176.307 174.900 0.006 0.000 1.229 215 G CA 1.540 46.645 45.100 0.009 0.000 1.018 215 G HN 2.202 nan 8.290 nan 0.000 0.635 216 G N 0.110 108.911 108.800 0.001 0.000 2.457 216 G HA2 0.835 4.817 3.960 0.036 0.000 0.316 216 G HA3 0.835 4.817 3.960 0.036 0.000 0.316 216 G C -0.162 174.736 174.900 -0.003 0.000 1.030 216 G CA 1.739 46.839 45.100 -0.001 0.000 1.073 216 G HN 2.434 nan 8.290 nan 0.000 0.430 220 T N -2.317 112.244 114.554 0.011 0.000 3.044 220 T HA 0.205 4.577 4.350 0.036 0.000 0.260 220 T C 1.294 175.999 174.700 0.008 0.000 1.019 220 T CA 0.627 62.732 62.100 0.008 0.000 0.921 220 T CB 0.462 69.333 68.868 0.005 0.000 1.053 220 T HN 0.353 nan 8.240 nan 0.000 0.533 221 E N 1.832 122.038 120.200 0.010 0.000 2.204 221 E HA -0.080 4.292 4.350 0.036 0.000 0.195 221 E C 1.885 178.489 176.600 0.008 0.000 0.990 221 E CA 1.132 57.537 56.400 0.010 0.000 0.821 221 E CB -0.182 29.526 29.700 0.014 0.000 0.750 221 E HN 0.591 nan 8.360 nan 0.000 0.477 222 E N -0.011 120.195 120.200 0.009 0.000 2.107 222 E HA -0.052 4.319 4.350 0.036 0.000 0.191 222 E C 1.762 178.362 176.600 -0.001 0.000 0.982 222 E CA 0.662 57.064 56.400 0.003 0.000 0.809 222 E CB -0.006 29.698 29.700 0.006 0.000 0.756 222 E HN 0.299 nan 8.360 nan 0.000 0.459 223 I N 0.974 121.545 120.570 0.002 0.000 2.500 223 I HA -0.172 4.020 4.170 0.036 0.000 0.252 223 I C 1.113 177.230 176.117 0.001 0.000 1.142 223 I CA 0.855 62.156 61.300 0.002 0.000 1.451 223 I CB -0.026 37.975 38.000 0.003 0.000 1.093 223 I HN 0.039 nan 8.210 nan 0.000 0.430 224 D N -0.259 120.143 120.400 0.002 0.000 2.262 224 D HA -0.051 4.611 4.640 0.036 0.000 0.212 224 D C 2.032 178.334 176.300 0.003 0.000 0.964 224 D CA 1.871 55.873 54.000 0.003 0.000 0.875 224 D CB 0.155 40.957 40.800 0.005 0.000 0.996 224 D HN 0.392 nan 8.370 nan 0.000 0.497 225 T N -2.285 112.268 114.554 -0.001 0.000 3.177 225 T HA 0.202 4.574 4.350 0.036 0.000 0.262 225 T C 2.178 176.863 174.700 -0.025 0.000 0.959 225 T CA -0.227 61.869 62.100 -0.006 0.000 0.996 225 T CB -0.275 68.593 68.868 -0.001 0.000 1.185 225 T HN -0.050 nan 8.240 nan 0.000 0.486 226 I N 1.518 122.074 120.570 -0.024 0.000 2.133 226 I HA -0.011 4.181 4.170 0.036 0.000 0.238 226 I C 2.494 178.584 176.117 -0.044 0.000 1.074 226 I CA 1.480 62.757 61.300 -0.038 0.000 1.342 226 I CB -0.346 37.639 38.000 -0.024 0.000 1.053 226 I HN 0.167 nan 8.210 nan 0.000 0.404 227 I N 0.618 121.171 120.570 -0.028 0.000 2.163 227 I HA -0.203 3.989 4.170 0.036 0.000 0.243 227 I C -0.403 175.699 176.117 -0.025 0.000 1.085 227 I CA 1.666 62.951 61.300 -0.025 0.000 1.347 227 I CB -1.613 36.379 38.000 -0.014 0.000 1.044 227 I HN 0.159 nan 8.210 nan 0.000 0.408 228 P HA -0.131 nan 4.420 nan 0.000 0.215 228 P C 1.949 179.241 177.300 -0.013 0.000 1.153 228 P CA 1.257 64.353 63.100 -0.006 0.000 0.853 228 P CB 0.028 31.732 31.700 0.006 0.000 0.788 229 V N -0.603 119.277 119.914 -0.056 0.000 2.343 229 V HA -0.222 3.920 4.120 0.036 0.000 0.247 229 V C 2.437 178.457 176.094 -0.123 0.000 1.051 229 V CA 1.631 63.842 62.300 -0.149 0.000 1.036 229 V CB -1.287 30.337 31.823 -0.332 0.000 0.654 229 V HN 0.074 nan 8.190 nan 0.000 0.451 230 L N -0.070 121.098 121.223 -0.092 0.000 2.056 230 L HA -0.184 4.178 4.340 0.036 0.000 0.207 230 L C 2.304 179.150 176.870 -0.040 0.000 1.078 230 L CA 1.955 56.754 54.840 -0.069 0.000 0.749 230 L CB -0.876 41.149 42.059 -0.056 0.000 0.901 230 L HN 0.417 nan 8.230 nan 0.000 0.433 231 N N -0.420 118.265 118.700 -0.026 0.000 2.258 231 N HA -0.215 4.547 4.740 0.036 0.000 0.187 231 N C 1.633 177.142 175.510 -0.002 0.000 1.012 231 N CA 1.079 54.122 53.050 -0.011 0.000 0.870 231 N CB 0.071 38.555 38.487 -0.005 0.000 0.977 231 N HN 0.461 nan 8.380 nan 0.000 0.434 232 E N 0.403 120.609 120.200 0.009 0.000 2.033 232 E HA -0.051 4.321 4.350 0.036 0.000 0.189 232 E C 1.813 178.427 176.600 0.023 0.000 0.979 232 E CA 0.563 56.986 56.400 0.037 0.000 0.802 232 E CB 0.087 29.852 29.700 0.109 0.000 0.763 232 E HN 0.223 nan 8.360 nan 0.000 0.449 233 L N 0.949 122.177 121.223 0.009 0.000 2.201 233 L HA -0.097 4.265 4.340 0.036 0.000 0.212 233 L C 2.265 179.107 176.870 -0.046 0.000 1.105 233 L CA 1.352 56.178 54.840 -0.023 0.000 0.775 233 L CB -0.860 41.167 42.059 -0.053 0.000 0.913 233 L HN 0.145 nan 8.230 nan 0.000 0.440 234 R N -0.175 120.304 120.500 -0.035 0.000 2.115 234 R HA -0.037 4.325 4.340 0.036 0.000 0.226 234 R C 2.228 178.515 176.300 -0.023 0.000 1.100 234 R CA 1.159 57.241 56.100 -0.031 0.000 0.980 234 R CB -0.136 30.151 30.300 -0.022 0.000 0.875 234 R HN 0.291 nan 8.270 nan 0.000 0.445 235 A N 0.823 123.634 122.820 -0.015 0.000 2.066 235 A HA -0.121 4.221 4.320 0.036 0.000 0.218 235 A C 1.564 179.141 177.584 -0.012 0.000 1.157 235 A CA 0.871 52.902 52.037 -0.009 0.000 0.670 235 A CB -0.049 18.949 19.000 -0.003 0.000 0.804 235 A HN 0.301 nan 8.150 nan 0.000 0.453 236 Q N -0.533 119.255 119.800 -0.020 0.000 2.282 236 Q HA 0.371 4.733 4.340 0.036 0.000 0.205 236 Q C 0.749 176.727 176.000 -0.036 0.000 0.915 236 Q CA 0.166 55.954 55.803 -0.025 0.000 0.949 236 Q CB -0.026 28.695 28.738 -0.029 0.000 1.035 236 Q HN 0.767 nan 8.270 nan 0.000 0.484 240 L N 2.364 123.577 121.223 -0.016 0.000 2.372 240 L HA 0.416 4.778 4.340 0.036 0.000 0.273 240 L C -0.585 176.271 176.870 -0.024 0.000 0.989 240 L CA -0.928 53.898 54.840 -0.024 0.000 0.841 240 L CB 1.507 43.543 42.059 -0.039 0.000 1.225 240 L HN 0.415 nan 8.230 nan 0.000 0.414 241 N N 2.600 121.285 118.700 -0.025 0.000 2.457 241 N HA 0.758 5.520 4.740 0.036 0.000 0.250 241 N C -0.157 175.328 175.510 -0.041 0.000 0.982 241 N CA 0.327 53.366 53.050 -0.019 0.000 0.941 241 N CB 1.574 40.061 38.487 0.001 0.000 1.120 241 N HN 0.837 nan 8.380 nan 0.000 0.505 242 G N 2.897 111.675 108.800 -0.037 0.000 2.350 242 G HA2 0.046 4.028 3.960 0.036 0.000 0.282 242 G HA3 0.046 4.028 3.960 0.036 0.000 0.282 242 G C -3.120 171.757 174.900 -0.039 0.000 1.314 242 G CA -0.895 44.173 45.100 -0.052 0.000 0.915 242 G HN 0.430 nan 8.290 nan 0.000 0.499 243 P HA 0.423 nan 4.420 nan 0.000 0.267 243 P C -0.548 176.716 177.300 -0.060 0.000 1.205 243 P CA 0.178 63.248 63.100 -0.050 0.000 0.765 243 P CB 1.025 32.705 31.700 -0.032 0.000 0.828 244 L N 5.457 126.622 121.223 -0.098 0.000 2.342 244 L HA 0.456 4.818 4.340 0.036 0.000 0.271 244 L C -2.137 174.653 176.870 -0.134 0.000 1.008 244 L CA -2.835 51.926 54.840 -0.131 0.000 0.818 244 L CB 2.431 44.359 42.059 -0.220 0.000 1.296 244 L HN 0.214 nan 8.230 nan 0.000 0.427 245 P HA -0.001 nan 4.420 nan 0.000 0.267 245 P C 0.162 177.375 177.300 -0.146 0.000 1.205 245 P CA -0.042 62.988 63.100 -0.117 0.000 0.765 245 P CB 1.177 32.813 31.700 -0.108 0.000 0.828 246 A N 4.209 126.973 122.820 -0.094 0.000 1.986 246 A HA -0.186 4.155 4.320 0.036 0.000 0.220 246 A C 1.361 178.994 177.584 0.082 0.000 1.171 246 A CA 1.823 53.862 52.037 0.003 0.000 0.640 246 A CB -0.941 18.091 19.000 0.054 0.000 0.811 246 A HN 0.648 nan 8.150 nan 0.000 0.451 247 D N -2.047 118.331 120.400 -0.038 0.000 2.538 247 D HA 0.101 4.763 4.640 0.036 0.000 0.234 247 D C 0.593 176.859 176.300 -0.057 0.000 1.191 247 D CA 0.813 54.794 54.000 -0.032 0.000 0.828 247 D CB 0.097 40.844 40.800 -0.089 0.000 0.981 247 D HN 0.228 nan 8.370 nan 0.000 0.490 248 T N -0.312 114.171 114.554 -0.119 0.000 3.254 248 T HA 0.061 4.433 4.350 0.036 0.000 0.267 248 T C 1.524 175.970 174.700 -0.423 0.000 0.946 248 T CA -0.252 61.731 62.100 -0.194 0.000 0.991 248 T CB 0.198 68.933 68.868 -0.223 0.000 1.205 248 T HN 0.108 nan 8.240 nan 0.000 0.494 249 L N 0.609 121.536 121.223 -0.493 0.000 2.083 249 L HA 0.146 4.508 4.340 0.036 0.000 0.209 249 L C 0.489 177.088 176.870 -0.452 0.000 1.083 249 L CA 1.501 55.955 54.840 -0.642 0.000 0.752 249 L CB -0.187 41.526 42.059 -0.578 0.000 0.899 249 L HN 0.168 nan 8.230 nan 0.000 0.433 250 F N 1.199 121.058 119.950 -0.151 0.000 2.783 250 F HA 0.234 4.783 4.527 0.036 0.000 0.338 250 F C 0.370 176.156 175.800 -0.024 0.000 1.178 250 F CA 0.168 58.121 58.000 -0.077 0.000 1.343 250 F CB -0.416 38.527 39.000 -0.095 0.000 1.496 250 F HN 0.222 nan 8.300 nan 0.000 0.583 251 Q N -0.115 119.766 119.800 0.135 0.000 2.397 251 Q HA 0.264 4.626 4.340 0.036 0.000 0.275 251 Q C -1.871 174.220 176.000 0.153 0.000 1.090 251 Q CA -1.984 53.914 55.803 0.159 0.000 0.809 251 Q CB 2.385 31.243 28.738 0.200 0.000 1.362 251 Q HN -0.071 nan 8.270 nan 0.000 0.431 252 P HA -0.259 nan 4.420 nan 0.000 0.218 252 P C 0.645 177.972 177.300 0.046 0.000 1.148 252 P CA 1.509 64.653 63.100 0.073 0.000 0.822 252 P CB 0.200 31.935 31.700 0.058 0.000 0.784 253 K N -1.732 118.688 120.400 0.032 0.000 2.152 253 K HA -0.201 4.141 4.320 0.036 0.000 0.206 253 K C 1.447 177.961 176.600 -0.144 0.000 1.048 253 K CA 1.717 57.960 56.287 -0.073 0.000 0.933 253 K CB -1.024 31.401 32.500 -0.124 0.000 0.721 253 K HN 0.194 nan 8.250 nan 0.000 0.447 254 Y N 0.922 121.202 120.300 -0.033 0.000 2.441 254 Y HA 0.176 4.748 4.550 0.036 0.000 0.288 254 Y C 2.106 177.965 175.900 -0.068 0.000 1.118 254 Y CA 0.263 58.329 58.100 -0.057 0.000 1.215 254 Y CB 0.135 38.546 38.460 -0.083 0.000 1.118 254 Y HN -0.135 nan 8.280 nan 0.000 0.547 255 L N -0.291 120.995 121.223 0.105 0.000 2.056 255 L HA -0.187 4.175 4.340 0.036 0.000 0.207 255 L C 1.220 178.101 176.870 0.018 0.000 1.078 255 L CA 1.155 56.015 54.840 0.033 0.000 0.749 255 L CB -0.452 41.632 42.059 0.040 0.000 0.901 255 L HN 0.119 nan 8.230 nan 0.000 0.433 256 D N 0.332 120.743 120.400 0.019 0.000 2.403 256 D HA -0.105 4.557 4.640 0.036 0.000 0.227 256 D C 0.626 176.923 176.300 -0.006 0.000 0.995 256 D CA 0.765 54.769 54.000 0.005 0.000 0.928 256 D CB -0.220 40.580 40.800 0.001 0.000 0.887 256 D HN 0.316 nan 8.370 nan 0.000 0.529 257 N N -0.199 118.496 118.700 -0.007 0.000 2.451 257 N HA 0.317 5.079 4.740 0.036 0.000 0.271 257 N C -0.751 174.753 175.510 -0.010 0.000 1.410 257 N CA -0.047 52.995 53.050 -0.013 0.000 0.884 257 N CB 1.447 39.919 38.487 -0.026 0.000 1.332 257 N HN -0.019 nan 8.380 nan 0.000 0.498 258 A N -0.387 122.424 122.820 -0.015 0.000 2.539 258 A HA 0.573 4.914 4.320 0.036 0.000 0.296 258 A C -0.356 177.203 177.584 -0.042 0.000 1.073 258 A CA -0.475 51.544 52.037 -0.030 0.000 0.700 258 A CB 1.504 20.477 19.000 -0.044 0.000 1.296 258 A HN -0.085 nan 8.150 nan 0.000 0.405 259 D N 0.018 120.382 120.400 -0.060 0.000 2.392 259 D HA 0.465 5.127 4.640 0.036 0.000 0.206 259 D C 0.448 176.670 176.300 -0.131 0.000 1.046 259 D CA 1.590 55.538 54.000 -0.086 0.000 0.865 259 D CB 1.016 41.762 40.800 -0.091 0.000 0.969 259 D HN 0.972 nan 8.370 nan 0.000 0.509 260 A N -0.361 122.388 122.820 -0.117 0.000 2.569 260 A HA 0.493 4.835 4.320 0.036 0.000 0.292 260 A C -1.726 175.784 177.584 -0.123 0.000 1.032 260 A CA -0.615 51.341 52.037 -0.135 0.000 0.669 260 A CB 0.870 19.757 19.000 -0.188 0.000 1.290 260 A HN -0.135 nan 8.150 nan 0.000 0.422 261 V N 1.047 120.889 119.914 -0.120 0.000 2.495 261 V HA 0.594 4.736 4.120 0.036 0.000 0.298 261 V C -0.755 175.277 176.094 -0.103 0.000 1.031 261 V CA -0.474 61.736 62.300 -0.151 0.000 0.871 261 V CB 1.506 33.194 31.823 -0.227 0.000 0.988 261 V HN 0.926 nan 8.190 nan 0.000 0.432 262 L N 5.326 126.485 121.223 -0.106 0.000 2.272 262 L HA 0.799 5.160 4.340 0.036 0.000 0.284 262 L C 0.467 177.293 176.870 -0.074 0.000 1.045 262 L CA 0.212 55.008 54.840 -0.075 0.000 0.842 262 L CB 0.405 42.425 42.059 -0.065 0.000 1.224 262 L HN 0.789 nan 8.230 nan 0.000 0.430 266 H N 0.883 120.061 119.070 0.181 0.000 2.266 266 H HA -0.214 4.363 4.556 0.036 0.000 0.286 266 H C 0.327 175.689 175.328 0.056 0.000 1.102 266 H CA 3.077 59.191 56.048 0.109 0.000 1.182 266 H CB 0.076 29.941 29.762 0.172 0.000 1.345 266 H HN 0.880 nan 8.280 nan 0.000 0.485 267 D N -0.237 120.327 120.400 0.273 0.000 2.349 267 D HA -0.056 4.605 4.640 0.036 0.000 0.224 267 D C 2.139 178.386 176.300 -0.089 0.000 1.029 267 D CA 0.336 54.407 54.000 0.118 0.000 0.879 267 D CB -0.180 40.761 40.800 0.235 0.000 0.906 267 D HN 0.581 nan 8.370 nan 0.000 0.528 268 Q N -0.247 119.322 119.800 -0.385 0.000 2.331 268 Q HA 0.014 4.376 4.340 0.036 0.000 0.203 268 Q C 1.544 177.352 176.000 -0.321 0.000 0.944 268 Q CA 1.210 56.705 55.803 -0.514 0.000 0.892 268 Q CB 0.265 28.344 28.738 -1.098 0.000 0.983 268 Q HN 0.229 nan 8.270 nan 0.000 0.482 269 G N -0.436 108.201 108.800 -0.272 0.000 2.728 269 G HA2 0.090 4.072 3.960 0.036 0.000 0.203 269 G HA3 0.090 4.072 3.960 0.036 0.000 0.203 269 G C 1.182 175.925 174.900 -0.262 0.000 1.073 269 G CA -0.196 44.786 45.100 -0.197 0.000 0.778 269 G HN 0.192 nan 8.290 nan 0.000 0.553 270 L N 0.707 121.777 121.223 -0.254 0.000 2.072 270 L HA 0.040 4.402 4.340 0.036 0.000 0.205 270 L C -0.207 176.557 176.870 -0.178 0.000 1.079 270 L CA 0.891 55.601 54.840 -0.217 0.000 0.752 270 L CB -1.163 40.718 42.059 -0.297 0.000 0.906 270 L HN 0.080 nan 8.230 nan 0.000 0.436 271 P HA -0.183 nan 4.420 nan 0.000 0.216 271 P C 1.996 179.209 177.300 -0.145 0.000 1.154 271 P CA 1.301 64.319 63.100 -0.137 0.000 0.865 271 P CB 0.089 31.702 31.700 -0.145 0.000 0.789 272 V N -0.632 119.098 119.914 -0.306 0.000 2.548 272 V HA -0.159 3.983 4.120 0.036 0.000 0.249 272 V C 2.290 178.349 176.094 -0.058 0.000 1.055 272 V CA 1.245 63.381 62.300 -0.274 0.000 1.065 272 V CB -0.967 30.460 31.823 -0.660 0.000 0.681 272 V HN 0.100 nan 8.190 nan 0.000 0.462 273 L N 0.068 121.243 121.223 -0.079 0.000 2.005 273 L HA -0.096 4.265 4.340 0.036 0.000 0.207 273 L C 2.587 179.475 176.870 0.029 0.000 1.072 273 L CA 2.017 56.859 54.840 0.003 0.000 0.744 273 L CB -1.094 40.956 42.059 -0.015 0.000 0.895 273 L HN 0.277 nan 8.230 nan 0.000 0.433 274 K N -0.768 119.642 120.400 0.017 0.000 2.032 274 K HA -0.259 4.083 4.320 0.036 0.000 0.209 274 K C 2.051 178.677 176.600 0.043 0.000 1.048 274 K CA 1.591 57.894 56.287 0.028 0.000 0.927 274 K CB -1.155 31.360 32.500 0.026 0.000 0.712 274 K HN 0.384 nan 8.250 nan 0.000 0.441 275 Y N 2.379 122.653 120.300 -0.043 0.000 2.207 275 Y HA -0.326 4.246 4.550 0.036 0.000 0.287 275 Y C 2.743 178.631 175.900 -0.019 0.000 1.156 275 Y CA 2.994 61.074 58.100 -0.034 0.000 1.182 275 Y CB -0.608 37.821 38.460 -0.052 0.000 0.979 275 Y HN 0.275 nan 8.280 nan 0.000 0.521 276 Q N 0.658 120.533 119.800 0.124 0.000 2.224 276 Q HA 0.248 4.610 4.340 0.036 0.000 0.203 276 Q C 1.247 177.237 176.000 -0.017 0.000 0.970 276 Q CA 1.257 57.102 55.803 0.070 0.000 0.865 276 Q CB -0.627 28.180 28.738 0.115 0.000 0.922 276 Q HN 0.607 nan 8.270 nan 0.000 0.445 277 G N -2.893 105.895 108.800 -0.021 0.000 2.160 277 G HA2 0.526 4.508 3.960 0.036 0.000 0.288 277 G HA3 0.526 4.508 3.960 0.036 0.000 0.288 277 G C 0.231 175.123 174.900 -0.014 0.000 1.335 277 G CA 0.230 45.318 45.100 -0.020 0.000 1.249 277 G HN 0.651 nan 8.290 nan 0.000 0.614 278 F N 1.709 121.639 119.950 -0.034 0.000 2.000 278 F HA 0.382 4.931 4.527 0.036 0.000 0.295 278 F C 2.288 178.092 175.800 0.007 0.000 1.159 278 F CA 1.911 59.901 58.000 -0.017 0.000 1.171 278 F CB -0.890 nan 39.000 nan 0.000 0.971 278 F HN 0.810 nan 8.300 nan 0.000 0.479 279 G N -1.521 107.281 108.800 0.004 0.000 2.226 279 G HA2 0.149 4.131 3.960 0.036 0.000 0.166 279 G HA3 0.149 4.131 3.960 0.036 0.000 0.166 279 G C 1.613 176.538 174.900 0.042 0.000 1.629 279 G CA 2.430 47.544 45.100 0.024 0.000 1.008 279 G HN 1.760 nan 8.290 nan 0.000 0.410 280 R N -1.050 119.479 120.500 0.048 0.000 3.258 280 R HA -0.177 4.185 4.340 0.036 0.000 0.185 280 R C 1.520 177.854 176.300 0.058 0.000 0.905 280 R CA 2.725 58.858 56.100 0.055 0.000 0.798 280 R CB -2.215 nan 30.300 nan 0.000 0.852 280 R HN 1.882 nan 8.270 nan 0.000 0.516 281 G N -1.598 107.235 108.800 0.055 0.000 2.476 281 G HA2 0.528 4.510 3.960 0.036 0.000 0.269 281 G HA3 0.528 4.510 3.960 0.036 0.000 0.269 281 G C -0.590 174.336 174.900 0.043 0.000 1.195 281 G CA 0.300 45.429 45.100 0.049 0.000 0.843 281 G HN 0.782 nan 8.290 nan 0.000 0.545 282 V N 1.231 121.167 119.914 0.037 0.000 2.760 282 V HA 0.326 4.468 4.120 0.036 0.000 0.309 282 V C -0.221 175.882 176.094 0.014 0.000 1.077 282 V CA -1.176 61.135 62.300 0.017 0.000 0.910 282 V CB 1.976 33.816 31.823 0.028 0.000 1.008 282 V HN 0.901 nan 8.190 nan 0.000 0.424 283 N N 3.482 122.173 118.700 -0.014 0.000 2.422 283 N HA 0.617 5.379 4.740 0.036 0.000 0.266 283 N C -1.400 174.108 175.510 -0.002 0.000 1.007 283 N CA -0.488 52.560 53.050 -0.004 0.000 0.941 283 N CB 0.915 39.394 38.487 -0.013 0.000 1.115 283 N HN 0.579 nan 8.380 nan 0.000 0.492 284 I N 2.297 122.886 120.570 0.032 0.000 2.406 284 I HA 0.167 4.359 4.170 0.036 0.000 0.290 284 I C 0.003 176.140 176.117 0.033 0.000 0.999 284 I CA -0.495 60.828 61.300 0.037 0.000 1.124 284 I CB 2.031 40.100 38.000 0.114 0.000 1.289 284 I HN 0.382 nan 8.210 nan 0.000 0.441 285 T N 7.165 121.719 114.554 -0.000 0.000 2.723 285 T HA 0.490 4.862 4.350 0.036 0.000 0.297 285 T C 0.110 174.795 174.700 -0.026 0.000 0.925 285 T CA -0.347 61.748 62.100 -0.008 0.000 1.030 285 T CB -0.094 68.763 68.868 -0.017 0.000 0.905 285 T HN 0.249 nan 8.240 nan 0.000 0.502 286 L N 2.342 123.572 121.223 0.010 0.000 2.357 286 L HA 0.616 4.978 4.340 0.036 0.000 0.273 286 L C 1.564 178.434 176.870 0.001 0.000 1.080 286 L CA -0.319 54.538 54.840 0.029 0.000 0.803 286 L CB 0.894 42.995 42.059 0.069 0.000 1.174 286 L HN 0.880 nan 8.230 nan 0.000 0.443 287 G N 1.819 110.626 108.800 0.010 0.000 2.317 287 G HA2 -0.241 3.741 3.960 0.036 0.000 0.227 287 G HA3 -0.241 3.741 3.960 0.036 0.000 0.227 287 G C 0.239 175.098 174.900 -0.068 0.000 1.042 287 G CA -0.438 44.657 45.100 -0.008 0.000 0.623 287 G HN 0.388 nan 8.290 nan 0.000 0.509 288 L N 1.769 122.898 121.223 -0.157 0.000 2.506 288 L HA 0.166 4.528 4.340 0.036 0.000 0.281 288 L C -0.913 175.791 176.870 -0.277 0.000 1.228 288 L CA -0.790 53.855 54.840 -0.326 0.000 0.850 288 L CB 0.681 42.326 42.059 -0.689 0.000 1.110 288 L HN 0.010 nan 8.230 nan 0.000 0.496 289 P HA -0.015 nan 4.420 nan 0.000 0.244 289 P C -0.965 176.409 177.300 0.123 0.000 1.211 289 P CA 0.683 63.789 63.100 0.009 0.000 0.760 289 P CB -0.076 31.696 31.700 0.120 0.000 0.961 290 F N -4.058 115.892 119.950 -0.001 0.000 2.713 290 F HA 0.448 4.975 4.527 -0.001 0.000 0.311 290 F C -1.017 174.758 175.800 -0.042 0.000 1.141 290 F CA -2.169 55.819 58.000 -0.019 0.000 0.939 290 F CB 0.389 39.373 39.000 -0.026 0.000 1.325 290 F HN -0.441 nan 8.300 nan 0.000 0.453 291 I N 3.377 124.072 120.570 0.209 0.000 2.517 291 I HA 0.308 4.500 4.170 0.036 0.000 0.285 291 I C 0.080 176.274 176.117 0.129 0.000 1.106 291 I CA 0.055 61.396 61.300 0.069 0.000 1.402 291 I CB 0.431 38.448 38.000 0.029 0.000 1.399 291 I HN 0.521 nan 8.210 nan 0.000 0.535 292 R N 5.699 126.183 120.500 -0.027 0.000 2.515 292 R HA 0.493 4.855 4.340 0.036 0.000 0.291 292 R C -1.087 175.165 176.300 -0.080 0.000 1.046 292 R CA -0.359 55.714 56.100 -0.046 0.000 0.914 292 R CB 1.989 32.211 30.300 -0.130 0.000 1.191 292 R HN 0.830 nan 8.270 nan 0.000 0.435 293 T N -0.641 113.861 114.554 -0.087 0.000 2.907 293 T HA 0.711 5.083 4.350 0.036 0.000 0.290 293 T C -0.557 174.053 174.700 -0.150 0.000 1.066 293 T CA -0.697 61.348 62.100 -0.091 0.000 1.012 293 T CB 2.030 70.854 68.868 -0.074 0.000 1.184 293 T HN 0.432 nan 8.240 nan 0.000 0.522 294 S N -0.453 115.142 115.700 -0.175 0.000 2.656 294 S HA 0.686 5.178 4.470 0.036 0.000 0.273 294 S C -0.370 174.046 174.600 -0.306 0.000 1.168 294 S CA -0.282 57.739 58.200 -0.297 0.000 0.817 294 S CB 1.040 64.085 63.200 -0.259 0.000 1.146 294 S HN 1.390 nan 8.310 nan 0.000 0.475 295 V N -0.215 119.428 119.914 -0.451 0.000 3.489 295 V HA 0.674 4.816 4.120 0.036 0.000 0.297 295 V C 1.056 177.032 176.094 -0.197 0.000 1.071 295 V CA 0.868 62.956 62.300 -0.354 0.000 1.074 295 V CB 0.170 31.637 31.823 -0.593 0.000 1.188 295 V HN 1.040 nan 8.190 nan 0.000 0.458 296 D N -0.944 119.428 120.400 -0.048 0.000 2.369 296 D HA 0.199 4.861 4.640 0.036 0.000 0.211 296 D C 0.723 177.065 176.300 0.069 0.000 1.077 296 D CA 0.505 54.519 54.000 0.023 0.000 0.842 296 D CB -0.182 40.661 40.800 0.072 0.000 0.947 296 D HN 1.005 nan 8.370 nan 0.000 0.509 297 H N -2.709 116.363 119.070 0.004 0.000 2.858 297 H HA 0.759 5.338 4.556 0.038 0.000 0.318 297 H C 0.462 175.810 175.328 0.033 0.000 1.419 297 H CA -0.394 55.669 56.048 0.024 0.000 1.373 297 H CB 1.238 31.020 29.762 0.032 0.000 1.915 297 H HN 0.075 nan 8.280 nan 0.000 0.704 298 G N -1.130 107.760 108.800 0.150 0.000 2.671 298 G HA2 0.259 4.241 3.960 0.036 0.000 0.275 298 G HA3 0.259 4.241 3.960 0.036 0.000 0.275 298 G C 0.911 175.910 174.900 0.165 0.000 1.368 298 G CA 0.008 45.161 45.100 0.088 0.000 1.044 298 G HN 0.760 nan 8.290 nan 0.000 0.543 299 T N -2.638 111.996 114.554 0.135 0.000 2.915 299 T HA 0.171 4.543 4.350 0.036 0.000 0.269 299 T C 1.787 176.583 174.700 0.161 0.000 1.071 299 T CA 1.541 63.737 62.100 0.159 0.000 1.132 299 T CB -0.455 68.513 68.868 0.167 0.000 0.878 299 T HN 2.087 nan 8.240 nan 0.000 0.479 300 A N 0.808 123.713 122.820 0.143 0.000 2.596 300 A HA -0.138 4.204 4.320 0.036 0.000 0.300 300 A C 1.383 179.020 177.584 0.090 0.000 1.495 300 A CA 0.757 52.859 52.037 0.109 0.000 0.769 300 A CB -2.495 16.568 19.000 0.105 0.000 1.047 300 A HN 0.464 nan 8.150 nan 0.000 0.436 301 L N -1.053 120.226 121.223 0.092 0.000 2.085 301 L HA -0.241 4.121 4.340 0.036 0.000 0.218 301 L C 2.898 179.798 176.870 0.049 0.000 1.080 301 L CA 3.249 58.130 54.840 0.069 0.000 0.776 301 L CB -1.589 40.508 42.059 0.063 0.000 0.891 301 L HN 0.892 nan 8.230 nan 0.000 0.437 302 E N -0.726 119.501 120.200 0.046 0.000 2.171 302 E HA -0.135 4.237 4.350 0.036 0.000 0.197 302 E C 2.240 178.857 176.600 0.029 0.000 0.997 302 E CA 2.405 58.825 56.400 0.033 0.000 0.810 302 E CB -1.152 28.566 29.700 0.030 0.000 0.738 302 E HN 0.509 nan 8.360 nan 0.000 0.467 303 L N -0.831 120.412 121.223 0.034 0.000 2.529 303 L HA 0.812 5.174 4.340 0.036 0.000 0.223 303 L C 2.115 179.004 176.870 0.031 0.000 1.113 303 L CA 0.861 55.718 54.840 0.028 0.000 0.861 303 L CB -1.406 40.668 42.059 0.024 0.000 1.012 303 L HN 0.722 nan 8.230 nan 0.000 0.461 304 A N -0.432 122.412 122.820 0.039 0.000 2.555 304 A HA 0.414 4.755 4.320 0.036 0.000 0.233 304 A C 1.995 179.595 177.584 0.027 0.000 1.060 304 A CA 0.718 52.779 52.037 0.040 0.000 0.759 304 A CB -0.774 18.252 19.000 0.044 0.000 0.995 304 A HN 2.179 nan 8.150 nan 0.000 0.506 305 G N 0.266 109.081 108.800 0.025 0.000 2.300 305 G HA2 -0.311 3.671 3.960 0.036 0.000 0.267 305 G HA3 -0.311 3.671 3.960 0.036 0.000 0.267 305 G C 1.304 176.212 174.900 0.013 0.000 0.980 305 G CA 2.227 47.337 45.100 0.016 0.000 0.635 305 G HN 1.762 nan 8.290 nan 0.000 0.552 306 R N -0.441 120.068 120.500 0.015 0.000 2.082 306 R HA 0.397 4.759 4.340 0.036 0.000 0.234 306 R C 3.213 179.519 176.300 0.010 0.000 1.136 306 R CA 2.958 59.065 56.100 0.011 0.000 0.935 306 R CB -1.211 29.096 30.300 0.012 0.000 0.842 306 R HN 2.411 nan 8.270 nan 0.000 0.430 307 G N -4.411 104.396 108.800 0.011 0.000 2.370 307 G HA2 0.405 4.387 3.960 0.036 0.000 0.174 307 G HA3 0.405 4.387 3.960 0.036 0.000 0.174 307 G C 0.246 175.151 174.900 0.009 0.000 1.002 307 G CA 0.728 45.834 45.100 0.010 0.000 0.730 307 G HN 1.272 nan 8.290 nan 0.000 0.497 308 K N -0.244 120.161 120.400 0.009 0.000 2.358 308 K HA 1.009 5.351 4.320 0.036 0.000 0.260 308 K C 0.394 176.998 176.600 0.006 0.000 0.956 308 K CA 0.373 56.663 56.287 0.006 0.000 0.834 308 K CB 1.690 34.192 32.500 0.003 0.000 1.102 308 K HN 1.486 nan 8.250 nan 0.000 0.431 309 A N 0.785 123.608 122.820 0.004 0.000 1.780 309 A HA 0.697 5.039 4.320 0.036 0.000 0.178 309 A C -0.372 177.198 177.584 -0.025 0.000 2.054 309 A CA 1.197 53.234 52.037 0.001 0.000 1.289 309 A CB 0.237 19.252 19.000 0.025 0.000 0.942 309 A HN 1.279 nan 8.150 nan 0.000 0.659 310 D N -1.691 118.706 120.400 -0.006 0.000 3.110 310 D HA -0.121 4.540 4.640 0.036 0.000 0.191 310 D C -0.295 176.016 176.300 0.019 0.000 1.157 310 D CA 0.738 54.732 54.000 -0.009 0.000 0.750 310 D CB -1.156 39.615 40.800 -0.048 0.000 0.577 310 D HN 0.675 nan 8.370 nan 0.000 0.298 311 V N 3.606 123.563 119.914 0.072 0.000 3.646 311 V HA 0.322 4.464 4.120 0.036 0.000 0.277 311 V C 2.122 178.322 176.094 0.177 0.000 1.274 311 V CA 1.792 64.182 62.300 0.150 0.000 1.164 311 V CB -0.289 31.607 31.823 0.121 0.000 0.926 311 V HN 0.654 nan 8.190 nan 0.000 0.442 312 G N 0.121 108.989 108.800 0.113 0.000 2.574 312 G HA2 -0.401 3.581 3.960 0.036 0.000 0.220 312 G HA3 -0.401 3.581 3.960 0.036 0.000 0.220 312 G C 1.817 176.804 174.900 0.145 0.000 1.173 312 G CA 1.433 46.597 45.100 0.108 0.000 0.772 312 G HN 0.594 nan 8.290 nan 0.000 0.585 313 S N -0.543 115.254 115.700 0.163 0.000 2.348 313 S HA -0.086 4.406 4.470 0.036 0.000 0.221 313 S C 2.134 176.852 174.600 0.196 0.000 1.033 313 S CA 1.384 59.688 58.200 0.173 0.000 1.010 313 S CB -0.452 62.886 63.200 0.230 0.000 0.891 313 S HN 0.239 nan 8.310 nan 0.000 0.442 314 F N 1.904 121.937 119.950 0.139 0.000 2.091 314 F HA -0.032 4.516 4.527 0.035 0.000 0.299 314 F C 2.078 177.912 175.800 0.058 0.000 1.103 314 F CA 1.208 59.257 58.000 0.081 0.000 1.228 314 F CB -0.612 38.441 39.000 0.088 0.000 0.984 314 F HN 0.237 nan 8.300 nan 0.000 0.477 315 I N -0.942 119.842 120.570 0.356 0.000 2.226 315 I HA -0.364 3.828 4.170 0.036 0.000 0.245 315 I C 2.191 178.454 176.117 0.244 0.000 1.100 315 I CA 1.816 63.303 61.300 0.312 0.000 1.374 315 I CB -0.648 37.532 38.000 0.302 0.000 1.057 315 I HN 0.115 nan 8.210 nan 0.000 0.413 316 T N 0.686 115.350 114.554 0.184 0.000 2.708 316 T HA -0.175 4.197 4.350 0.036 0.000 0.266 316 T C 2.022 176.782 174.700 0.101 0.000 1.037 316 T CA 1.425 63.603 62.100 0.131 0.000 1.146 316 T CB -0.413 68.516 68.868 0.102 0.000 0.865 316 T HN 0.480 nan 8.240 nan 0.000 0.435 317 A N 0.993 123.862 122.820 0.081 0.000 1.978 317 A HA -0.022 4.320 4.320 0.036 0.000 0.220 317 A C 2.217 179.818 177.584 0.029 0.000 1.170 317 A CA 1.172 53.221 52.037 0.020 0.000 0.636 317 A CB -0.682 18.277 19.000 -0.068 0.000 0.810 317 A HN 0.377 nan 8.150 nan 0.000 0.448 318 L N 0.355 121.625 121.223 0.078 0.000 2.007 318 L HA -0.084 4.278 4.340 0.036 0.000 0.205 318 L C 1.942 178.834 176.870 0.037 0.000 1.073 318 L CA 2.051 56.895 54.840 0.008 0.000 0.744 318 L CB -0.953 41.038 42.059 -0.114 0.000 0.898 318 L HN 0.330 nan 8.230 nan 0.000 0.435 319 N N -0.071 118.706 118.700 0.128 0.000 2.061 319 N HA -0.243 4.519 4.740 0.036 0.000 0.193 319 N C 1.845 177.392 175.510 0.063 0.000 1.030 319 N CA 1.870 55.006 53.050 0.144 0.000 0.856 319 N CB -0.670 37.914 38.487 0.161 0.000 1.023 319 N HN 0.298 nan 8.380 nan 0.000 0.424 320 L N 1.220 122.465 121.223 0.036 0.000 2.046 320 L HA -0.019 4.343 4.340 0.036 0.000 0.208 320 L C 2.178 179.008 176.870 -0.066 0.000 1.077 320 L CA 1.544 56.374 54.840 -0.017 0.000 0.747 320 L CB -0.962 41.090 42.059 -0.012 0.000 0.896 320 L HN 0.147 nan 8.230 nan 0.000 0.432 321 A N -0.302 122.488 122.820 -0.048 0.000 1.940 321 A HA -0.203 4.139 4.320 0.036 0.000 0.219 321 A C 2.284 179.839 177.584 -0.048 0.000 1.176 321 A CA 2.141 54.140 52.037 -0.063 0.000 0.631 321 A CB -0.845 18.125 19.000 -0.050 0.000 0.814 321 A HN 0.522 nan 8.150 nan 0.000 0.446 322 I N -0.506 120.054 120.570 -0.017 0.000 2.179 322 I HA -0.184 4.008 4.170 0.036 0.000 0.242 322 I C 1.325 177.438 176.117 -0.006 0.000 1.088 322 I CA 0.926 62.231 61.300 0.007 0.000 1.357 322 I CB -0.332 37.703 38.000 0.058 0.000 1.051 322 I HN 0.246 nan 8.210 nan 0.000 0.409 326 V N 1.809 121.713 119.914 -0.017 0.000 2.324 326 V HA -0.279 3.863 4.120 0.036 0.000 0.250 326 V C 1.785 177.868 176.094 -0.017 0.000 1.060 326 V CA 3.089 65.383 62.300 -0.010 0.000 1.042 326 V CB -0.746 31.075 31.823 -0.004 0.000 0.650 326 V HN 0.452 nan 8.190 nan 0.000 0.450 327 N N 0.430 119.108 118.700 -0.035 0.000 2.494 327 N HA -0.058 4.704 4.740 0.036 0.000 0.182 327 N C 1.698 177.185 175.510 -0.038 0.000 1.076 327 N CA 1.669 54.696 53.050 -0.038 0.000 0.908 327 N CB 0.056 38.509 38.487 -0.056 0.000 0.967 327 N HN 0.840 nan 8.380 nan 0.000 0.449 328 T N -4.421 110.112 114.554 -0.035 0.000 3.001 328 T HA 0.209 4.581 4.350 0.036 0.000 0.251 328 T C 1.145 175.842 174.700 -0.006 0.000 1.040 328 T CA 0.077 62.163 62.100 -0.024 0.000 0.985 328 T CB -0.079 68.773 68.868 -0.026 0.000 1.011 328 T HN 0.192 nan 8.240 nan 0.000 0.509 329 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 329 Q HA 0.000 4.362 4.340 0.036 0.000 0.214 329 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 329 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481