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 2bd0_1_B DATA FIRST_RESID 2 DATA SEQUENCE KHILLITGAG KGIGRAIALE FARAARHHPD FEPVLVLSSR TAADLEKISL DATA SEQUENCE ECRAEGALTD TITADISDMA DVRRLTTHIV ERYGHIDCLV NNAGVGRFGA DATA SEQUENCE LSDLTEEDFD YTMNTNLKGT FFLTQALFAL MERQHSGHIF FITSVAATKA DATA SEQUENCE FRHSSIYCMS KFGQRGLVET MRLYARKCNV RITDVQPGAV YTPMWGKVDD DATA SEQUENCE EMQALMMMPE DIAAPVVQAY LQPSRTVVEE IILRPTSGDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.609 176.600 0.016 0.000 0.988 2 K CA 0.000 56.319 56.287 0.053 0.000 0.838 2 K CB 0.000 32.514 32.500 0.024 0.000 1.064 3 H N 1.085 120.168 119.070 0.021 0.000 2.488 3 H HA 0.426 4.982 4.556 -0.001 0.000 0.322 3 H C -0.466 174.838 175.328 -0.040 0.000 1.078 3 H CA -0.334 55.768 56.048 0.090 0.000 1.260 3 H CB 0.721 30.645 29.762 0.271 0.000 1.425 3 H HN 0.259 nan 8.280 nan 0.000 0.471 4 I N 5.223 125.825 120.570 0.054 0.000 2.297 4 I HA 0.184 4.354 4.170 -0.001 0.000 0.291 4 I C -0.542 175.463 176.117 -0.187 0.000 1.033 4 I CA -0.181 61.035 61.300 -0.140 0.000 1.253 4 I CB 0.388 38.291 38.000 -0.162 0.000 1.396 4 I HN 0.280 nan 8.210 nan 0.000 0.476 5 L N 7.055 128.107 121.223 -0.286 0.000 2.346 5 L HA 0.573 4.913 4.340 -0.001 0.000 0.276 5 L C -0.808 175.887 176.870 -0.291 0.000 1.006 5 L CA -0.909 53.725 54.840 -0.343 0.000 0.817 5 L CB 2.127 43.841 42.059 -0.575 0.000 1.272 5 L HN 0.411 nan 8.230 nan 0.000 0.421 6 L N 4.425 125.512 121.223 -0.227 0.000 2.325 6 L HA 0.617 4.956 4.340 -0.001 0.000 0.281 6 L C -1.035 175.755 176.870 -0.133 0.000 1.004 6 L CA -0.093 54.652 54.840 -0.157 0.000 0.823 6 L CB 1.354 43.345 42.059 -0.113 0.000 1.236 6 L HN 0.369 nan 8.230 nan 0.000 0.415 7 I N 4.340 124.846 120.570 -0.108 0.000 2.382 7 I HA 0.427 4.596 4.170 -0.001 0.000 0.285 7 I C 0.393 176.482 176.117 -0.047 0.000 1.007 7 I CA -0.190 61.063 61.300 -0.077 0.000 1.142 7 I CB 1.833 39.796 38.000 -0.062 0.000 1.289 7 I HN 0.724 nan 8.210 nan 0.000 0.453 8 T N 1.600 116.131 114.554 -0.039 0.000 2.913 8 T HA 0.568 4.917 4.350 -0.001 0.000 0.287 8 T C 1.003 175.695 174.700 -0.012 0.000 1.008 8 T CA -0.104 61.982 62.100 -0.024 0.000 1.067 8 T CB 1.357 70.212 68.868 -0.022 0.000 0.996 8 T HN 1.217 nan 8.240 nan 0.000 0.513 9 G N 0.809 109.605 108.800 -0.006 0.000 2.273 9 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.280 9 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.280 9 G C 0.809 175.709 174.900 0.001 0.000 1.047 9 G CA 0.058 45.160 45.100 0.003 0.000 0.869 9 G HN 1.503 nan 8.290 nan 0.000 0.502 10 A N -0.514 122.303 122.820 -0.005 0.000 2.206 10 A HA 0.474 4.794 4.320 -0.001 0.000 0.211 10 A C 2.510 180.093 177.584 -0.002 0.000 1.158 10 A CA 1.728 53.762 52.037 -0.005 0.000 0.761 10 A CB -0.297 18.696 19.000 -0.011 0.000 0.801 10 A HN 1.504 nan 8.150 nan 0.000 0.473 11 G N 0.311 109.111 108.800 -0.000 0.000 2.422 11 G HA2 0.051 4.011 3.960 -0.001 0.000 0.218 11 G HA3 0.051 4.011 3.960 -0.001 0.000 0.218 11 G C 0.739 175.639 174.900 -0.001 0.000 1.140 11 G CA 1.037 46.137 45.100 0.000 0.000 0.775 11 G HN 0.726 nan 8.290 nan 0.000 0.545 12 K N -2.930 117.469 120.400 -0.000 0.000 2.507 12 K HA 0.607 4.927 4.320 -0.001 0.000 0.284 12 K C 0.726 177.322 176.600 -0.005 0.000 1.038 12 K CA -0.520 55.763 56.287 -0.006 0.000 0.903 12 K CB 0.638 33.134 32.500 -0.007 0.000 1.531 12 K HN 0.544 nan 8.250 nan 0.000 0.430 13 G N 1.030 109.820 108.800 -0.018 0.000 2.634 13 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.309 13 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.309 13 G C 0.871 175.769 174.900 -0.004 0.000 1.265 13 G CA 0.698 45.790 45.100 -0.013 0.000 0.998 13 G HN 0.669 nan 8.290 nan 0.000 0.551 14 I N 1.675 122.254 120.570 0.014 0.000 2.226 14 I HA -0.089 4.081 4.170 -0.001 0.000 0.245 14 I C 3.128 179.242 176.117 -0.005 0.000 1.100 14 I CA 1.849 63.154 61.300 0.009 0.000 1.374 14 I CB -0.844 37.175 38.000 0.032 0.000 1.057 14 I HN 0.629 nan 8.210 nan 0.000 0.413 15 G N 0.756 109.558 108.800 0.003 0.000 2.446 15 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.217 15 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.217 15 G C 1.777 176.674 174.900 -0.005 0.000 1.168 15 G CA 0.854 45.952 45.100 -0.003 0.000 0.771 15 G HN 0.311 nan 8.290 nan 0.000 0.551 16 R N 0.624 121.121 120.500 -0.004 0.000 2.081 16 R HA 0.040 4.380 4.340 -0.001 0.000 0.235 16 R C 2.810 179.105 176.300 -0.008 0.000 1.131 16 R CA 1.540 57.638 56.100 -0.004 0.000 0.960 16 R CB -0.439 29.857 30.300 -0.006 0.000 0.856 16 R HN 0.271 nan 8.270 nan 0.000 0.436 17 A N 1.116 123.925 122.820 -0.018 0.000 1.933 17 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 17 A C 2.158 179.710 177.584 -0.053 0.000 1.175 17 A CA 1.372 53.390 52.037 -0.032 0.000 0.628 17 A CB -0.444 18.535 19.000 -0.035 0.000 0.814 17 A HN 0.386 nan 8.150 nan 0.000 0.444 18 I N -0.449 120.087 120.570 -0.057 0.000 2.252 18 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 18 I C 2.996 179.131 176.117 0.030 0.000 1.102 18 I CA 0.931 62.174 61.300 -0.095 0.000 1.385 18 I CB -0.411 37.537 38.000 -0.087 0.000 1.064 18 I HN 0.365 nan 8.210 nan 0.000 0.414 19 A N 0.902 123.764 122.820 0.069 0.000 1.865 19 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 19 A C 2.257 179.901 177.584 0.099 0.000 1.191 19 A CA 1.693 53.795 52.037 0.109 0.000 0.623 19 A CB -0.913 18.111 19.000 0.041 0.000 0.826 19 A HN 0.371 nan 8.150 nan 0.000 0.444 20 L N -0.237 121.011 121.223 0.040 0.000 2.083 20 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 20 L C 2.242 179.125 176.870 0.023 0.000 1.083 20 L CA 2.702 57.559 54.840 0.029 0.000 0.752 20 L CB -0.660 41.403 42.059 0.006 0.000 0.899 20 L HN 0.505 nan 8.230 nan 0.000 0.433 21 E N -1.006 119.174 120.200 -0.032 0.000 2.106 21 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 21 E C 1.981 178.545 176.600 -0.060 0.000 0.984 21 E CA 1.393 57.734 56.400 -0.098 0.000 0.806 21 E CB -0.374 29.194 29.700 -0.219 0.000 0.750 21 E HN 0.471 nan 8.360 nan 0.000 0.458 22 F N 0.290 120.236 119.950 -0.007 0.000 2.186 22 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 22 F C 2.262 178.128 175.800 0.110 0.000 1.090 22 F CA 1.128 59.172 58.000 0.072 0.000 1.307 22 F CB -0.839 38.171 39.000 0.018 0.000 1.019 22 F HN 0.140 nan 8.300 nan 0.000 0.489 23 A N 0.119 123.076 122.820 0.228 0.000 1.877 23 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 23 A C 2.320 179.989 177.584 0.141 0.000 1.186 23 A CA 1.609 53.725 52.037 0.131 0.000 0.620 23 A CB -0.626 18.421 19.000 0.079 0.000 0.822 23 A HN 0.310 nan 8.150 nan 0.000 0.443 24 R N -0.498 120.075 120.500 0.122 0.000 2.092 24 R HA -0.021 4.318 4.340 -0.001 0.000 0.231 24 R C 2.441 178.853 176.300 0.186 0.000 1.119 24 R CA 1.062 57.238 56.100 0.126 0.000 0.970 24 R CB -0.439 29.879 30.300 0.029 0.000 0.864 24 R HN 0.517 nan 8.270 nan 0.000 0.440 25 A N 1.369 124.299 122.820 0.183 0.000 1.877 25 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 25 A C 2.361 180.183 177.584 0.398 0.000 1.186 25 A CA 1.687 53.867 52.037 0.239 0.000 0.620 25 A CB -0.687 18.425 19.000 0.186 0.000 0.822 25 A HN 0.382 nan 8.150 nan 0.000 0.443 26 A N -0.669 122.408 122.820 0.429 0.000 2.070 26 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 26 A C 2.188 179.907 177.584 0.225 0.000 1.159 26 A CA 1.597 53.829 52.037 0.325 0.000 0.656 26 A CB -0.449 18.532 19.000 -0.031 0.000 0.800 26 A HN 0.565 nan 8.150 nan 0.000 0.453 27 R N -1.589 119.052 120.500 0.234 0.000 2.119 27 R HA -0.097 4.243 4.340 -0.001 0.000 0.222 27 R C 0.996 177.359 176.300 0.105 0.000 1.088 27 R CA 1.476 57.678 56.100 0.170 0.000 0.984 27 R CB -0.115 30.315 30.300 0.217 0.000 0.884 27 R HN 0.629 nan 8.270 nan 0.000 0.447 28 H N -2.436 116.710 119.070 0.126 0.000 2.755 28 H HA 0.187 4.743 4.556 -0.000 0.000 0.273 28 H C -0.391 175.018 175.328 0.134 0.000 1.055 28 H CA 0.029 56.139 56.048 0.103 0.000 1.191 28 H CB 0.596 30.407 29.762 0.081 0.000 1.536 28 H HN 0.081 nan 8.280 nan 0.000 0.529 29 H N 0.950 120.143 119.070 0.206 0.000 2.317 29 H HA 0.264 4.819 4.556 -0.001 0.000 0.231 29 H C -2.811 172.621 175.328 0.173 0.000 1.442 29 H CA -2.435 53.718 56.048 0.174 0.000 1.336 29 H CB 0.339 30.214 29.762 0.188 0.000 1.533 29 H HN 0.064 nan 8.280 nan 0.000 0.522 30 P HA 0.029 nan 4.420 nan 0.000 0.259 30 P C 0.153 177.562 177.300 0.182 0.000 1.211 30 P CA 0.848 64.034 63.100 0.142 0.000 0.810 30 P CB 0.351 32.085 31.700 0.057 0.000 0.815 31 D N 1.099 121.643 120.400 0.240 0.000 4.432 31 D HA -0.146 4.494 4.640 -0.001 0.000 0.103 31 D C -0.661 175.842 176.300 0.338 0.000 0.396 31 D CA -0.228 53.921 54.000 0.248 0.000 0.576 31 D CB -1.543 39.402 40.800 0.243 0.000 1.640 31 D HN 0.287 nan 8.370 nan 0.000 0.026 32 F N 2.983 123.036 119.950 0.172 0.000 2.325 32 F HA 0.570 5.096 4.527 -0.001 0.000 0.369 32 F C -0.549 175.297 175.800 0.076 0.000 1.095 32 F CA -0.645 57.390 58.000 0.058 0.000 1.082 32 F CB 0.929 39.888 39.000 -0.069 0.000 1.289 32 F HN -0.137 nan 8.300 nan 0.000 0.462 33 E N 8.389 128.468 120.200 -0.202 0.000 2.121 33 E HA 0.271 4.621 4.350 -0.001 0.000 0.255 33 E C -2.565 173.827 176.600 -0.346 0.000 0.906 33 E CA -1.999 54.244 56.400 -0.261 0.000 0.745 33 E CB 1.223 30.893 29.700 -0.051 0.000 1.155 33 E HN 0.353 nan 8.360 nan 0.000 0.424 34 P HA 0.201 nan 4.420 nan 0.000 0.287 34 P C -0.484 176.676 177.300 -0.233 0.000 1.270 34 P CA -0.581 62.249 63.100 -0.450 0.000 0.844 34 P CB 1.766 33.047 31.700 -0.699 0.000 1.068 35 V N 3.786 123.600 119.914 -0.168 0.000 2.313 35 V HA 0.226 4.345 4.120 -0.001 0.000 0.278 35 V C 0.483 176.467 176.094 -0.183 0.000 1.017 35 V CA -0.542 61.687 62.300 -0.120 0.000 0.823 35 V CB 0.886 32.669 31.823 -0.067 0.000 1.010 35 V HN 0.379 nan 8.190 nan 0.000 0.443 36 L N 5.893 127.030 121.223 -0.144 0.000 2.312 36 L HA 0.362 4.702 4.340 -0.001 0.000 0.287 36 L C -0.165 176.643 176.870 -0.104 0.000 1.091 36 L CA -0.372 54.377 54.840 -0.152 0.000 0.846 36 L CB 1.034 43.030 42.059 -0.105 0.000 1.219 36 L HN 0.370 nan 8.230 nan 0.000 0.439 37 V N 5.740 125.569 119.914 -0.141 0.000 2.389 37 V HA 0.209 4.328 4.120 -0.001 0.000 0.264 37 V C 0.370 176.430 176.094 -0.057 0.000 1.049 37 V CA -0.144 62.114 62.300 -0.070 0.000 0.932 37 V CB 0.860 32.620 31.823 -0.105 0.000 1.011 37 V HN 0.497 nan 8.190 nan 0.000 0.475 38 L N 4.636 125.843 121.223 -0.026 0.000 2.296 38 L HA 0.623 4.963 4.340 -0.001 0.000 0.286 38 L C 0.184 177.043 176.870 -0.019 0.000 1.023 38 L CA 0.116 54.941 54.840 -0.026 0.000 0.812 38 L CB 1.659 43.707 42.059 -0.018 0.000 1.223 38 L HN 0.609 nan 8.230 nan 0.000 0.421 39 S N 1.708 117.395 115.700 -0.021 0.000 2.542 39 S HA 0.841 5.310 4.470 -0.001 0.000 0.293 39 S C -0.750 173.842 174.600 -0.013 0.000 1.089 39 S CA -0.319 57.870 58.200 -0.019 0.000 0.961 39 S CB 1.905 65.094 63.200 -0.018 0.000 1.062 39 S HN 0.722 nan 8.310 nan 0.000 0.483 40 S N 2.268 117.962 115.700 -0.011 0.000 2.655 40 S HA 0.443 4.913 4.470 -0.001 0.000 0.266 40 S C -0.279 174.320 174.600 -0.001 0.000 1.149 40 S CA -0.640 57.558 58.200 -0.003 0.000 0.818 40 S CB 0.693 63.892 63.200 -0.001 0.000 1.130 40 S HN 0.723 nan 8.310 nan 0.000 0.476 41 R N 0.043 120.547 120.500 0.008 0.000 2.280 41 R HA 0.209 4.548 4.340 -0.001 0.000 0.195 41 R C -0.221 176.085 176.300 0.011 0.000 0.935 41 R CA 0.607 56.714 56.100 0.012 0.000 1.033 41 R CB 0.192 30.507 30.300 0.026 0.000 0.964 41 R HN 0.556 nan 8.270 nan 0.000 0.489 42 T N 0.274 114.833 114.554 0.008 0.000 2.842 42 T HA 0.309 4.659 4.350 -0.001 0.000 0.308 42 T C 0.776 175.476 174.700 0.001 0.000 1.041 42 T CA -0.383 61.721 62.100 0.006 0.000 0.964 42 T CB 1.749 70.623 68.868 0.010 0.000 0.972 42 T HN 0.098 nan 8.240 nan 0.000 0.460 43 A N 3.137 125.956 122.820 -0.002 0.000 1.940 43 A HA 0.016 4.335 4.320 -0.001 0.000 0.219 43 A C 2.491 180.074 177.584 -0.003 0.000 1.176 43 A CA 1.926 53.960 52.037 -0.005 0.000 0.631 43 A CB -0.830 18.166 19.000 -0.007 0.000 0.814 43 A HN 0.887 nan 8.150 nan 0.000 0.446 44 A N 0.063 122.883 122.820 -0.000 0.000 1.908 44 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 44 A C 1.786 179.371 177.584 0.001 0.000 1.181 44 A CA 1.971 54.008 52.037 0.001 0.000 0.627 44 A CB -0.603 18.399 19.000 0.002 0.000 0.818 44 A HN 0.479 nan 8.150 nan 0.000 0.445 45 D N 0.026 120.427 120.400 0.002 0.000 2.144 45 D HA -0.095 4.545 4.640 -0.001 0.000 0.200 45 D C 1.958 178.258 176.300 0.000 0.000 0.978 45 D CA 0.958 54.959 54.000 0.001 0.000 0.833 45 D CB -0.358 40.444 40.800 0.002 0.000 0.961 45 D HN 0.465 nan 8.370 nan 0.000 0.470 46 L N 0.533 121.755 121.223 -0.001 0.000 2.083 46 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 46 L C 2.419 179.288 176.870 -0.001 0.000 1.083 46 L CA 0.979 55.818 54.840 -0.003 0.000 0.752 46 L CB -0.291 41.764 42.059 -0.007 0.000 0.899 46 L HN -0.043 nan 8.230 nan 0.000 0.433 47 E N 0.767 120.967 120.200 -0.001 0.000 2.106 47 E HA -0.237 4.113 4.350 -0.001 0.000 0.192 47 E C 2.110 178.711 176.600 0.003 0.000 0.984 47 E CA 1.390 57.791 56.400 0.001 0.000 0.806 47 E CB 0.004 29.705 29.700 0.001 0.000 0.750 47 E HN 0.233 nan 8.360 nan 0.000 0.458 48 K N 0.090 120.491 120.400 0.002 0.000 2.002 48 K HA -0.104 4.216 4.320 -0.001 0.000 0.209 48 K C 2.146 178.749 176.600 0.004 0.000 1.048 48 K CA 1.428 57.718 56.287 0.003 0.000 0.930 48 K CB -0.322 32.180 32.500 0.003 0.000 0.714 48 K HN 0.241 nan 8.250 nan 0.000 0.438 49 I N 1.077 121.649 120.570 0.003 0.000 2.394 49 I HA -0.210 3.960 4.170 -0.001 0.000 0.251 49 I C 2.147 178.268 176.117 0.006 0.000 1.136 49 I CA 1.436 62.739 61.300 0.004 0.000 1.425 49 I CB -0.649 37.352 38.000 0.003 0.000 1.079 49 I HN 0.270 nan 8.210 nan 0.000 0.425 50 S N 0.988 116.690 115.700 0.004 0.000 2.356 50 S HA -0.167 4.303 4.470 -0.001 0.000 0.223 50 S C 2.121 176.725 174.600 0.007 0.000 1.032 50 S CA 1.381 59.584 58.200 0.005 0.000 1.005 50 S CB -0.299 62.904 63.200 0.005 0.000 0.867 50 S HN 0.531 nan 8.310 nan 0.000 0.449 51 L N 1.073 122.300 121.223 0.007 0.000 2.042 51 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 51 L C 2.745 179.622 176.870 0.010 0.000 1.076 51 L CA 1.701 56.546 54.840 0.008 0.000 0.749 51 L CB -0.662 41.401 42.059 0.007 0.000 0.893 51 L HN 0.421 nan 8.230 nan 0.000 0.432 52 E N -0.594 119.612 120.200 0.011 0.000 2.077 52 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 52 E C 2.322 178.932 176.600 0.018 0.000 0.989 52 E CA 1.638 58.046 56.400 0.014 0.000 0.800 52 E CB -0.232 29.476 29.700 0.012 0.000 0.746 52 E HN 0.554 nan 8.360 nan 0.000 0.452 53 C N 0.556 119.866 119.300 0.017 0.000 2.440 53 C HA -0.034 4.426 4.460 -0.001 0.000 0.278 53 C C 2.536 177.536 174.990 0.017 0.000 1.295 53 C CA 0.326 59.356 59.018 0.021 0.000 1.738 53 C CB -0.821 26.929 27.740 0.017 0.000 1.987 53 C HN 0.363 nan 8.230 nan 0.000 0.492 54 R N 0.987 121.494 120.500 0.012 0.000 2.148 54 R HA -0.053 4.287 4.340 -0.001 0.000 0.227 54 R C 2.285 178.593 176.300 0.013 0.000 1.103 54 R CA 1.299 57.405 56.100 0.010 0.000 0.983 54 R CB -0.358 29.947 30.300 0.008 0.000 0.874 54 R HN 0.542 nan 8.270 nan 0.000 0.451 55 A N 1.144 123.974 122.820 0.016 0.000 2.015 55 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 55 A C 1.563 179.163 177.584 0.026 0.000 1.163 55 A CA 1.131 53.179 52.037 0.019 0.000 0.646 55 A CB -0.023 18.989 19.000 0.019 0.000 0.806 55 A HN 0.124 nan 8.150 nan 0.000 0.448 56 E N -1.220 118.999 120.200 0.032 0.000 2.489 56 E HA 0.165 4.515 4.350 -0.001 0.000 0.193 56 E C 1.130 177.753 176.600 0.038 0.000 1.057 56 E CA 0.677 57.106 56.400 0.048 0.000 0.866 56 E CB -0.083 29.655 29.700 0.063 0.000 0.916 56 E HN 0.790 nan 8.360 nan 0.000 0.500 57 G N 1.012 109.825 108.800 0.021 0.000 2.130 57 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 57 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 57 G C 0.287 175.186 174.900 -0.002 0.000 0.999 57 G CA 0.167 45.273 45.100 0.010 0.000 0.686 57 G HN 0.473 nan 8.290 nan 0.000 0.515 58 A N -0.117 122.700 122.820 -0.004 0.000 2.312 58 A HA 0.847 5.166 4.320 -0.001 0.000 0.328 58 A C 0.436 178.005 177.584 -0.025 0.000 1.158 58 A CA -0.603 51.417 52.037 -0.029 0.000 0.821 58 A CB 0.851 19.835 19.000 -0.026 0.000 1.170 58 A HN 0.760 nan 8.150 nan 0.000 0.490 59 L N 1.900 123.099 121.223 -0.039 0.000 2.349 59 L HA 0.468 4.807 4.340 -0.001 0.000 0.275 59 L C 0.797 177.658 176.870 -0.016 0.000 1.115 59 L CA -0.094 54.736 54.840 -0.017 0.000 0.820 59 L CB 1.154 43.207 42.059 -0.010 0.000 1.135 59 L HN 0.934 nan 8.230 nan 0.000 0.445 60 T N -1.589 112.969 114.554 0.007 0.000 2.906 60 T HA 0.573 4.922 4.350 -0.001 0.000 0.295 60 T C -1.186 173.543 174.700 0.048 0.000 1.075 60 T CA -0.835 61.272 62.100 0.011 0.000 1.005 60 T CB 2.562 71.433 68.868 0.005 0.000 1.136 60 T HN 0.474 nan 8.240 nan 0.000 0.498 61 D N 1.482 121.917 120.400 0.058 0.000 2.470 61 D HA 0.344 4.984 4.640 -0.001 0.000 0.233 61 D C -0.393 175.949 176.300 0.071 0.000 1.372 61 D CA -0.212 53.854 54.000 0.111 0.000 0.994 61 D CB 1.508 42.457 40.800 0.249 0.000 1.377 61 D HN 0.867 nan 8.370 nan 0.000 0.586 62 T N 1.338 115.912 114.554 0.033 0.000 2.882 62 T HA 0.677 5.027 4.350 -0.001 0.000 0.287 62 T C 0.413 175.088 174.700 -0.041 0.000 0.992 62 T CA -0.768 61.331 62.100 -0.001 0.000 1.076 62 T CB 1.136 70.000 68.868 -0.006 0.000 0.961 62 T HN 0.443 nan 8.240 nan 0.000 0.490 63 I N 1.598 122.130 120.570 -0.063 0.000 2.649 63 I HA 0.321 4.491 4.170 -0.001 0.000 0.289 63 I C -0.790 175.284 176.117 -0.071 0.000 1.222 63 I CA -0.526 60.703 61.300 -0.117 0.000 1.046 63 I CB 2.063 39.920 38.000 -0.239 0.000 1.272 63 I HN 0.727 nan 8.210 nan 0.000 0.425 64 T N 6.563 121.081 114.554 -0.060 0.000 2.851 64 T HA 0.706 5.055 4.350 -0.001 0.000 0.298 64 T C -0.223 174.457 174.700 -0.033 0.000 0.977 64 T CA -0.121 61.958 62.100 -0.035 0.000 1.126 64 T CB 0.983 69.836 68.868 -0.026 0.000 0.916 64 T HN 0.720 nan 8.240 nan 0.000 0.529 65 A N 2.775 125.584 122.820 -0.019 0.000 2.555 65 A HA 0.539 4.858 4.320 -0.001 0.000 0.297 65 A C -1.444 176.139 177.584 -0.001 0.000 1.060 65 A CA -0.835 51.196 52.037 -0.011 0.000 0.710 65 A CB 1.459 20.452 19.000 -0.012 0.000 1.282 65 A HN 0.641 nan 8.150 nan 0.000 0.399 66 D N 2.631 123.034 120.400 0.004 0.000 2.454 66 D HA 0.360 5.000 4.640 -0.001 0.000 0.225 66 D C 1.095 177.399 176.300 0.008 0.000 1.081 66 D CA -0.506 53.499 54.000 0.008 0.000 0.864 66 D CB 0.831 41.641 40.800 0.016 0.000 1.040 66 D HN 0.508 nan 8.370 nan 0.000 0.517 67 I N 1.741 122.314 120.570 0.006 0.000 2.850 67 I HA -0.107 4.062 4.170 -0.001 0.000 0.266 67 I C 1.631 177.763 176.117 0.025 0.000 1.257 67 I CA 0.922 62.234 61.300 0.019 0.000 1.465 67 I CB -0.936 37.076 38.000 0.020 0.000 1.091 67 I HN 0.231 nan 8.210 nan 0.000 0.467 68 S N -0.859 114.842 115.700 0.002 0.000 2.527 68 S HA -0.013 4.456 4.470 -0.001 0.000 0.222 68 S C 0.859 175.471 174.600 0.019 0.000 0.985 68 S CA 0.154 58.355 58.200 0.001 0.000 0.921 68 S CB -0.629 62.547 63.200 -0.040 0.000 0.772 68 S HN 0.582 nan 8.310 nan 0.000 0.529 69 D N 1.136 121.546 120.400 0.017 0.000 2.373 69 D HA 0.294 4.934 4.640 -0.001 0.000 0.227 69 D C 1.075 177.378 176.300 0.004 0.000 1.091 69 D CA -0.551 53.455 54.000 0.011 0.000 0.840 69 D CB 0.848 41.655 40.800 0.011 0.000 1.060 69 D HN -0.071 nan 8.370 nan 0.000 0.502 70 M N 2.746 122.336 119.600 -0.016 0.000 2.260 70 M HA -0.128 4.352 4.480 -0.001 0.000 0.261 70 M C 1.821 178.102 176.300 -0.033 0.000 1.066 70 M CA 0.853 56.125 55.300 -0.046 0.000 1.082 70 M CB -1.256 31.271 32.600 -0.121 0.000 1.388 70 M HN 0.536 nan 8.290 nan 0.000 0.419 71 A N 0.159 122.966 122.820 -0.022 0.000 1.930 71 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 71 A C 1.885 179.467 177.584 -0.003 0.000 1.175 71 A CA 1.795 53.824 52.037 -0.013 0.000 0.627 71 A CB -0.561 18.433 19.000 -0.010 0.000 0.815 71 A HN 0.356 nan 8.150 nan 0.000 0.443 72 D N -0.526 119.875 120.400 0.001 0.000 2.183 72 D HA -0.046 4.594 4.640 -0.001 0.000 0.203 72 D C 1.976 178.284 176.300 0.013 0.000 0.969 72 D CA 0.959 54.962 54.000 0.005 0.000 0.842 72 D CB -0.181 40.622 40.800 0.005 0.000 0.957 72 D HN 0.198 nan 8.370 nan 0.000 0.484 73 V N 0.476 120.401 119.914 0.019 0.000 2.427 73 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 73 V C 2.453 178.566 176.094 0.032 0.000 1.051 73 V CA 1.344 63.664 62.300 0.034 0.000 1.048 73 V CB -0.257 31.600 31.823 0.057 0.000 0.666 73 V HN 0.019 nan 8.190 nan 0.000 0.456 74 R N 0.069 120.579 120.500 0.018 0.000 2.075 74 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 74 R C 2.446 178.764 176.300 0.030 0.000 1.126 74 R CA 1.584 57.695 56.100 0.018 0.000 0.963 74 R CB -0.491 29.811 30.300 0.003 0.000 0.858 74 R HN 0.436 nan 8.270 nan 0.000 0.435 75 R N -0.368 120.148 120.500 0.026 0.000 2.096 75 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 75 R C 1.901 178.237 176.300 0.061 0.000 1.127 75 R CA 1.335 57.455 56.100 0.034 0.000 0.968 75 R CB -0.347 29.960 30.300 0.012 0.000 0.861 75 R HN 0.193 nan 8.270 nan 0.000 0.440 76 L N 0.294 121.548 121.223 0.051 0.000 2.027 76 L HA -0.098 4.242 4.340 -0.001 0.000 0.206 76 L C 1.929 178.863 176.870 0.106 0.000 1.074 76 L CA 2.010 56.895 54.840 0.074 0.000 0.745 76 L CB -0.630 41.453 42.059 0.041 0.000 0.898 76 L HN 0.154 nan 8.230 nan 0.000 0.433 77 T N -1.281 113.315 114.554 0.070 0.000 2.708 77 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 77 T C 1.722 176.464 174.700 0.070 0.000 1.037 77 T CA 1.935 64.070 62.100 0.058 0.000 1.146 77 T CB -0.502 68.390 68.868 0.039 0.000 0.865 77 T HN 0.402 nan 8.240 nan 0.000 0.435 78 T N 0.661 115.260 114.554 0.074 0.000 2.720 78 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 78 T C 1.791 176.551 174.700 0.100 0.000 1.037 78 T CA 1.689 63.831 62.100 0.070 0.000 1.144 78 T CB -0.438 68.466 68.868 0.061 0.000 0.864 78 T HN 0.527 nan 8.240 nan 0.000 0.444 79 H N 0.809 119.905 119.070 0.043 0.000 2.319 79 H HA -0.038 4.518 4.556 -0.001 0.000 0.299 79 H C 1.900 177.307 175.328 0.131 0.000 1.092 79 H CA 1.406 57.494 56.048 0.067 0.000 1.302 79 H CB -0.456 29.349 29.762 0.073 0.000 1.373 79 H HN 0.215 nan 8.280 nan 0.000 0.497 80 I N -0.474 120.152 120.570 0.095 0.000 2.252 80 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 80 I C 2.563 178.730 176.117 0.083 0.000 1.102 80 I CA 0.790 62.153 61.300 0.104 0.000 1.385 80 I CB -0.586 37.446 38.000 0.054 0.000 1.064 80 I HN 0.156 nan 8.210 nan 0.000 0.414 81 V N 0.293 120.232 119.914 0.042 0.000 2.295 81 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 81 V C 2.359 178.453 176.094 0.000 0.000 1.049 81 V CA 1.893 64.208 62.300 0.025 0.000 1.024 81 V CB -0.694 31.140 31.823 0.018 0.000 0.648 81 V HN 0.455 nan 8.190 nan 0.000 0.447 82 E N -0.152 120.032 120.200 -0.026 0.000 2.051 82 E HA -0.171 4.179 4.350 -0.001 0.000 0.189 82 E C 2.406 178.923 176.600 -0.139 0.000 0.979 82 E CA 0.938 57.303 56.400 -0.059 0.000 0.803 82 E CB -0.138 29.540 29.700 -0.037 0.000 0.761 82 E HN 0.424 nan 8.360 nan 0.000 0.451 83 R N -0.367 119.975 120.500 -0.262 0.000 2.119 83 R HA -0.089 4.251 4.340 -0.001 0.000 0.222 83 R C 1.191 177.096 176.300 -0.658 0.000 1.088 83 R CA 1.235 57.023 56.100 -0.520 0.000 0.984 83 R CB 0.203 29.994 30.300 -0.848 0.000 0.884 83 R HN 0.200 nan 8.270 nan 0.000 0.447 84 Y N -2.295 117.924 120.300 -0.135 0.000 2.652 84 Y HA 0.340 4.890 4.550 -0.000 0.000 0.275 84 Y C 1.446 177.339 175.900 -0.011 0.000 1.133 84 Y CA 0.166 58.227 58.100 -0.065 0.000 1.246 84 Y CB 0.467 38.894 38.460 -0.055 0.000 1.334 84 Y HN 0.186 nan 8.280 nan 0.000 0.493 85 G N 0.540 109.418 108.800 0.130 0.000 2.233 85 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.270 85 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.270 85 G C -0.209 174.787 174.900 0.159 0.000 1.011 85 G CA 1.265 46.421 45.100 0.094 0.000 0.762 85 G HN 0.631 nan 8.290 nan 0.000 0.511 86 H N -1.572 117.528 119.070 0.050 0.000 3.112 86 H HA 0.640 5.195 4.556 -0.001 0.000 0.347 86 H C -1.360 173.962 175.328 -0.010 0.000 1.188 86 H CA -0.576 55.482 56.048 0.016 0.000 1.240 86 H CB 1.409 31.182 29.762 0.018 0.000 1.920 86 H HN 0.475 nan 8.280 nan 0.000 0.535 87 I N 4.476 124.787 120.570 -0.431 0.000 2.571 87 I HA 0.242 4.411 4.170 -0.001 0.000 0.289 87 I C -0.678 175.266 176.117 -0.289 0.000 1.115 87 I CA -0.400 60.749 61.300 -0.252 0.000 1.045 87 I CB 1.712 39.614 38.000 -0.162 0.000 1.238 87 I HN 0.767 nan 8.210 nan 0.000 0.424 88 D N 5.140 125.491 120.400 -0.082 0.000 2.338 88 D HA 0.111 4.751 4.640 -0.001 0.000 0.208 88 D C -0.054 176.344 176.300 0.164 0.000 0.997 88 D CA 0.635 54.686 54.000 0.086 0.000 0.880 88 D CB 0.811 41.773 40.800 0.269 0.000 0.980 88 D HN 0.360 nan 8.370 nan 0.000 0.509 89 C N 1.368 120.678 119.300 0.017 0.000 2.752 89 C HA 0.563 5.022 4.460 -0.001 0.000 0.360 89 C C -1.797 173.147 174.990 -0.076 0.000 1.081 89 C CA -0.910 58.106 59.018 -0.003 0.000 1.272 89 C CB 0.399 27.965 27.740 -0.290 0.000 1.754 89 C HN 0.151 nan 8.230 nan 0.000 0.483 90 L N 6.833 128.054 121.223 -0.003 0.000 2.325 90 L HA 0.815 5.154 4.340 -0.001 0.000 0.281 90 L C -0.952 175.905 176.870 -0.023 0.000 1.004 90 L CA -0.074 54.733 54.840 -0.055 0.000 0.823 90 L CB 1.810 43.824 42.059 -0.075 0.000 1.236 90 L HN 0.514 nan 8.230 nan 0.000 0.415 91 V N 5.362 125.242 119.914 -0.056 0.000 2.293 91 V HA 0.391 4.511 4.120 -0.001 0.000 0.275 91 V C -0.033 176.018 176.094 -0.071 0.000 1.021 91 V CA -0.635 61.650 62.300 -0.025 0.000 0.815 91 V CB 0.824 32.610 31.823 -0.061 0.000 1.025 91 V HN 0.708 nan 8.190 nan 0.000 0.448 92 N N 3.921 122.539 118.700 -0.137 0.000 2.739 92 N HA 0.051 4.791 4.740 -0.001 0.000 0.266 92 N C 0.935 176.437 175.510 -0.015 0.000 1.168 92 N CA 0.172 53.148 53.050 -0.124 0.000 1.055 92 N CB 0.410 38.734 38.487 -0.271 0.000 1.393 92 N HN 0.749 nan 8.380 nan 0.000 0.514 93 N N 0.949 119.649 118.700 -0.001 0.000 2.454 93 N HA 0.040 4.779 4.740 -0.001 0.000 0.177 93 N C 0.228 175.758 175.510 0.035 0.000 1.049 93 N CA -0.156 52.912 53.050 0.029 0.000 0.887 93 N CB 0.250 38.746 38.487 0.014 0.000 1.095 93 N HN 0.317 nan 8.380 nan 0.000 0.446 94 A N -0.123 122.707 122.820 0.017 0.000 2.567 94 A HA 0.485 4.804 4.320 -0.001 0.000 0.240 94 A C 0.563 178.160 177.584 0.022 0.000 1.053 94 A CA 0.761 52.807 52.037 0.015 0.000 0.755 94 A CB -0.664 18.337 19.000 0.001 0.000 0.978 94 A HN 0.477 nan 8.150 nan 0.000 0.507 95 G N 0.092 108.906 108.800 0.024 0.000 2.579 95 G HA2 0.654 4.614 3.960 -0.001 0.000 0.292 95 G HA3 0.654 4.614 3.960 -0.001 0.000 0.292 95 G C -0.876 174.044 174.900 0.033 0.000 1.484 95 G CA 0.133 45.250 45.100 0.028 0.000 0.813 95 G HN 1.995 nan 8.290 nan 0.000 0.515 96 V N -1.633 118.287 119.914 0.010 0.000 3.126 96 V HA 1.063 5.182 4.120 -0.001 0.000 0.314 96 V C 0.191 176.330 176.094 0.076 0.000 1.138 96 V CA -0.527 61.787 62.300 0.024 0.000 1.034 96 V CB 1.822 33.575 31.823 -0.117 0.000 1.075 96 V HN 1.863 nan 8.190 nan 0.000 0.442 97 G N 1.271 110.076 108.800 0.008 0.000 2.732 97 G HA2 0.682 4.642 3.960 -0.001 0.000 0.295 97 G HA3 0.682 4.642 3.960 -0.001 0.000 0.295 97 G C -1.200 173.436 174.900 -0.440 0.000 1.456 97 G CA -0.837 44.065 45.100 -0.330 0.000 1.050 97 G HN 0.575 nan 8.290 nan 0.000 0.525 98 R N 1.814 121.921 120.500 -0.654 0.000 2.388 98 R HA 0.491 4.831 4.340 -0.001 0.000 0.314 98 R C -1.306 174.628 176.300 -0.610 0.000 0.959 98 R CA -0.605 55.267 56.100 -0.379 0.000 0.851 98 R CB 1.215 31.443 30.300 -0.119 0.000 1.168 98 R HN 0.435 nan 8.270 nan 0.000 0.472 99 F N 0.010 119.914 119.950 -0.077 0.000 2.575 99 F HA 0.835 5.361 4.527 -0.000 0.000 0.330 99 F C 1.014 176.761 175.800 -0.088 0.000 1.056 99 F CA -0.634 57.323 58.000 -0.071 0.000 0.964 99 F CB 2.482 41.409 39.000 -0.121 0.000 1.258 99 F HN 0.601 nan 8.300 nan 0.000 0.484 100 G N -0.236 108.597 108.800 0.056 0.000 2.339 100 G HA2 0.498 4.458 3.960 -0.001 0.000 0.302 100 G HA3 0.498 4.458 3.960 -0.001 0.000 0.302 100 G C -1.827 172.834 174.900 -0.398 0.000 1.425 100 G CA -0.508 44.444 45.100 -0.247 0.000 0.899 100 G HN 0.856 nan 8.290 nan 0.000 0.619 101 A N -0.188 122.313 122.820 -0.532 0.000 2.483 101 A HA 0.500 4.819 4.320 -0.001 0.000 0.238 101 A C 1.826 179.372 177.584 -0.062 0.000 1.070 101 A CA 0.677 52.568 52.037 -0.243 0.000 0.770 101 A CB 0.419 19.344 19.000 -0.125 0.000 1.008 101 A HN 2.056 nan 8.150 nan 0.000 0.497 102 L N 3.189 124.425 121.223 0.022 0.000 2.034 102 L HA -0.265 4.075 4.340 -0.001 0.000 0.217 102 L C 2.599 179.477 176.870 0.013 0.000 1.077 102 L CA 3.298 58.157 54.840 0.033 0.000 0.769 102 L CB -0.728 41.360 42.059 0.047 0.000 0.890 102 L HN 0.889 nan 8.230 nan 0.000 0.435 103 S N -2.139 113.565 115.700 0.006 0.000 2.507 103 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 103 S C 1.364 175.959 174.600 -0.008 0.000 0.988 103 S CA 0.914 59.115 58.200 0.001 0.000 0.944 103 S CB -0.607 62.594 63.200 0.003 0.000 0.762 103 S HN 0.602 nan 8.310 nan 0.000 0.526 104 D N 1.009 121.397 120.400 -0.020 0.000 2.367 104 D HA 0.258 4.897 4.640 -0.001 0.000 0.207 104 D C 0.349 176.640 176.300 -0.016 0.000 1.034 104 D CA 0.003 53.988 54.000 -0.024 0.000 0.861 104 D CB -0.014 40.758 40.800 -0.045 0.000 0.943 104 D HN 0.407 nan 8.370 nan 0.000 0.515 105 L N 1.789 123.009 121.223 -0.005 0.000 2.453 105 L HA 0.121 4.461 4.340 -0.001 0.000 0.272 105 L C 1.185 178.070 176.870 0.026 0.000 1.182 105 L CA 0.068 54.916 54.840 0.014 0.000 0.858 105 L CB 0.598 42.679 42.059 0.036 0.000 1.120 105 L HN -0.024 nan 8.230 nan 0.000 0.474 106 T N -2.026 112.548 114.554 0.034 0.000 2.923 106 T HA 0.175 4.525 4.350 -0.001 0.000 0.281 106 T C 0.802 175.546 174.700 0.073 0.000 0.995 106 T CA -0.757 61.363 62.100 0.034 0.000 0.985 106 T CB 1.705 70.584 68.868 0.018 0.000 1.114 106 T HN 0.711 nan 8.240 nan 0.000 0.548 107 E N -0.175 120.054 120.200 0.049 0.000 2.110 107 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 107 E C 1.832 178.514 176.600 0.137 0.000 0.988 107 E CA 1.079 57.519 56.400 0.067 0.000 0.804 107 E CB -0.024 29.684 29.700 0.012 0.000 0.745 107 E HN 0.738 nan 8.360 nan 0.000 0.458 108 E N 0.757 121.011 120.200 0.090 0.000 2.072 108 E HA -0.205 4.145 4.350 -0.001 0.000 0.191 108 E C 1.499 178.174 176.600 0.124 0.000 0.985 108 E CA 1.265 57.720 56.400 0.092 0.000 0.801 108 E CB -0.065 29.654 29.700 0.031 0.000 0.750 108 E HN 0.341 nan 8.360 nan 0.000 0.452 109 D N -0.070 120.391 120.400 0.101 0.000 2.117 109 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 109 D C 1.784 178.165 176.300 0.135 0.000 0.987 109 D CA 0.754 54.811 54.000 0.095 0.000 0.829 109 D CB -0.498 40.333 40.800 0.052 0.000 0.961 109 D HN 0.199 nan 8.370 nan 0.000 0.460 110 F N 2.094 122.063 119.950 0.031 0.000 2.051 110 F HA -0.188 4.339 4.527 -0.001 0.000 0.296 110 F C 1.908 177.733 175.800 0.040 0.000 1.122 110 F CA 1.482 59.497 58.000 0.024 0.000 1.201 110 F CB -0.075 38.931 39.000 0.009 0.000 0.978 110 F HN -0.206 nan 8.300 nan 0.000 0.472 111 D N -0.811 119.786 120.400 0.328 0.000 2.123 111 D HA -0.251 4.389 4.640 -0.001 0.000 0.196 111 D C 2.032 178.394 176.300 0.103 0.000 0.992 111 D CA 1.625 55.753 54.000 0.214 0.000 0.833 111 D CB -0.947 39.979 40.800 0.211 0.000 0.954 111 D HN 0.403 nan 8.370 nan 0.000 0.455 112 Y N 1.813 122.115 120.300 0.003 0.000 2.128 112 Y HA -0.241 4.309 4.550 -0.001 0.000 0.284 112 Y C 2.389 178.253 175.900 -0.059 0.000 1.154 112 Y CA 1.824 59.912 58.100 -0.020 0.000 1.149 112 Y CB -0.523 37.926 38.460 -0.019 0.000 0.976 112 Y HN -0.094 nan 8.280 nan 0.000 0.505 113 T N 0.569 115.073 114.554 -0.084 0.000 2.737 113 T HA -0.168 4.181 4.350 -0.001 0.000 0.265 113 T C 1.898 176.446 174.700 -0.252 0.000 1.038 113 T CA 1.761 63.740 62.100 -0.202 0.000 1.144 113 T CB -0.215 68.541 68.868 -0.186 0.000 0.866 113 T HN 0.220 nan 8.240 nan 0.000 0.434 114 M N 1.615 121.029 119.600 -0.310 0.000 2.175 114 M HA 0.021 4.500 4.480 -0.001 0.000 0.264 114 M C 1.938 178.162 176.300 -0.125 0.000 1.063 114 M CA 1.118 56.258 55.300 -0.267 0.000 1.119 114 M CB -1.596 30.775 32.600 -0.382 0.000 1.377 114 M HN 0.329 nan 8.290 nan 0.000 0.415 115 N N -0.625 118.019 118.700 -0.094 0.000 2.205 115 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 115 N C 1.377 176.855 175.510 -0.054 0.000 1.015 115 N CA 1.622 54.651 53.050 -0.036 0.000 0.862 115 N CB 0.099 38.574 38.487 -0.020 0.000 0.986 115 N HN 0.357 nan 8.380 nan 0.000 0.429 116 T N -0.122 114.348 114.554 -0.140 0.000 2.904 116 T HA 0.058 4.408 4.350 -0.001 0.000 0.243 116 T C 1.402 176.062 174.700 -0.066 0.000 1.024 116 T CA 0.476 62.502 62.100 -0.123 0.000 1.158 116 T CB -0.221 68.507 68.868 -0.233 0.000 0.867 116 T HN 0.248 nan 8.240 nan 0.000 0.429 117 N N 0.884 119.527 118.700 -0.094 0.000 2.166 117 N HA 0.013 4.752 4.740 -0.001 0.000 0.186 117 N C 1.668 177.166 175.510 -0.020 0.000 1.019 117 N CA 0.929 53.946 53.050 -0.056 0.000 0.856 117 N CB 0.000 38.427 38.487 -0.101 0.000 0.993 117 N HN 0.247 nan 8.380 nan 0.000 0.426 118 L N 0.236 121.440 121.223 -0.032 0.000 2.453 118 L HA 0.066 4.406 4.340 -0.001 0.000 0.190 118 L C 2.356 179.269 176.870 0.073 0.000 1.093 118 L CA 0.314 55.154 54.840 0.001 0.000 0.834 118 L CB -0.268 41.759 42.059 -0.053 0.000 1.090 118 L HN -0.029 nan 8.230 nan 0.000 0.489 119 K N 0.543 120.998 120.400 0.092 0.000 1.985 119 K HA -0.127 4.192 4.320 -0.001 0.000 0.210 119 K C 1.954 178.750 176.600 0.327 0.000 1.047 119 K CA 1.646 58.075 56.287 0.238 0.000 0.932 119 K CB -0.396 32.239 32.500 0.225 0.000 0.716 119 K HN 0.284 nan 8.250 nan 0.000 0.439 120 G N -0.125 108.792 108.800 0.195 0.000 2.446 120 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 120 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 120 G C 1.444 176.434 174.900 0.149 0.000 1.168 120 G CA 1.508 46.711 45.100 0.170 0.000 0.771 120 G HN 0.362 nan 8.290 nan 0.000 0.551 121 T N 0.686 115.310 114.554 0.117 0.000 2.746 121 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 121 T C 1.920 176.685 174.700 0.110 0.000 1.039 121 T CA 1.239 63.403 62.100 0.108 0.000 1.142 121 T CB -0.278 68.669 68.868 0.132 0.000 0.866 121 T HN 0.263 nan 8.240 nan 0.000 0.444 122 F N 1.176 121.102 119.950 -0.040 0.000 2.075 122 F HA -0.012 4.515 4.527 -0.001 0.000 0.297 122 F C 1.693 177.333 175.800 -0.267 0.000 1.113 122 F CA 1.080 58.962 58.000 -0.197 0.000 1.218 122 F CB -0.519 38.242 39.000 -0.399 0.000 0.984 122 F HN 0.081 nan 8.300 nan 0.000 0.472 123 F N -0.205 119.721 119.950 -0.040 0.000 2.234 123 F HA -0.108 4.419 4.527 -0.001 0.000 0.299 123 F C 2.117 177.826 175.800 -0.152 0.000 1.087 123 F CA 0.994 58.906 58.000 -0.147 0.000 1.340 123 F CB -0.995 38.036 39.000 0.052 0.000 1.031 123 F HN 0.075 nan 8.300 nan 0.000 0.500 124 L N -0.342 120.908 121.223 0.045 0.000 2.056 124 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 124 L C 2.217 179.050 176.870 -0.061 0.000 1.078 124 L CA 1.993 56.838 54.840 0.008 0.000 0.749 124 L CB -1.273 40.793 42.059 0.012 0.000 0.901 124 L HN 0.043 nan 8.230 nan 0.000 0.433 125 T N -0.749 113.733 114.554 -0.121 0.000 2.746 125 T HA -0.241 4.109 4.350 -0.001 0.000 0.267 125 T C 1.721 176.325 174.700 -0.160 0.000 1.039 125 T CA 1.632 63.659 62.100 -0.120 0.000 1.142 125 T CB -0.181 68.645 68.868 -0.070 0.000 0.866 125 T HN 0.502 nan 8.240 nan 0.000 0.444 126 Q N 0.737 120.309 119.800 -0.381 0.000 2.030 126 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 126 Q C 2.489 178.429 176.000 -0.099 0.000 0.986 126 Q CA 1.768 57.358 55.803 -0.356 0.000 0.843 126 Q CB -0.326 28.060 28.738 -0.588 0.000 0.904 126 Q HN 0.531 nan 8.270 nan 0.000 0.420 127 A N 0.760 123.544 122.820 -0.060 0.000 1.877 127 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 127 A C 2.075 179.656 177.584 -0.006 0.000 1.186 127 A CA 1.377 53.410 52.037 -0.006 0.000 0.620 127 A CB -0.711 18.299 19.000 0.017 0.000 0.822 127 A HN 0.463 nan 8.150 nan 0.000 0.443 128 L N -2.128 119.091 121.223 -0.007 0.000 2.217 128 L HA -0.055 4.285 4.340 -0.001 0.000 0.211 128 L C 2.411 179.277 176.870 -0.006 0.000 1.107 128 L CA 0.941 55.771 54.840 -0.016 0.000 0.783 128 L CB -0.441 41.604 42.059 -0.023 0.000 0.919 128 L HN 0.497 nan 8.230 nan 0.000 0.442 129 F N 1.287 121.178 119.950 -0.097 0.000 2.234 129 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 129 F C 2.414 178.169 175.800 -0.074 0.000 1.087 129 F CA 0.940 58.888 58.000 -0.086 0.000 1.340 129 F CB -0.190 38.745 39.000 -0.108 0.000 1.031 129 F HN -0.004 nan 8.300 nan 0.000 0.500 130 A N 0.376 123.136 122.820 -0.101 0.000 1.948 130 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 130 A C 2.047 179.507 177.584 -0.206 0.000 1.177 130 A CA 2.003 53.950 52.037 -0.149 0.000 0.636 130 A CB -1.072 17.904 19.000 -0.040 0.000 0.815 130 A HN 0.413 nan 8.150 nan 0.000 0.449 131 L N -1.001 120.120 121.223 -0.171 0.000 2.027 131 L HA -0.103 4.237 4.340 -0.001 0.000 0.206 131 L C 2.782 179.516 176.870 -0.225 0.000 1.074 131 L CA 1.922 56.668 54.840 -0.156 0.000 0.745 131 L CB -0.677 41.307 42.059 -0.126 0.000 0.898 131 L HN 0.375 nan 8.230 nan 0.000 0.433 132 M N -1.214 118.204 119.600 -0.304 0.000 2.159 132 M HA -0.227 4.253 4.480 -0.001 0.000 0.263 132 M C 2.236 178.310 176.300 -0.377 0.000 1.063 132 M CA 1.508 56.614 55.300 -0.322 0.000 1.110 132 M CB -0.475 31.951 32.600 -0.289 0.000 1.374 132 M HN 0.289 nan 8.290 nan 0.000 0.411 133 E N 0.716 120.559 120.200 -0.595 0.000 2.077 133 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 133 E C 2.093 178.597 176.600 -0.159 0.000 0.989 133 E CA 1.122 57.249 56.400 -0.455 0.000 0.800 133 E CB 0.158 29.543 29.700 -0.525 0.000 0.746 133 E HN 0.440 nan 8.360 nan 0.000 0.452 134 R N -0.109 120.307 120.500 -0.141 0.000 2.115 134 R HA -0.098 4.242 4.340 -0.001 0.000 0.226 134 R C 2.398 178.692 176.300 -0.010 0.000 1.100 134 R CA 1.315 57.384 56.100 -0.052 0.000 0.980 134 R CB -0.094 30.177 30.300 -0.049 0.000 0.875 134 R HN 0.304 nan 8.270 nan 0.000 0.445 135 Q N -0.768 119.013 119.800 -0.032 0.000 2.230 135 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 135 Q C -0.073 175.991 176.000 0.106 0.000 0.963 135 Q CA 0.681 56.501 55.803 0.028 0.000 0.866 135 Q CB -0.043 28.676 28.738 -0.032 0.000 0.931 135 Q HN 0.377 nan 8.270 nan 0.000 0.452 136 H N -0.107 118.924 119.070 -0.066 0.000 2.886 136 H HA -0.164 4.391 4.556 -0.000 0.000 0.294 136 H C -1.296 174.018 175.328 -0.023 0.000 1.246 136 H CA 0.602 56.625 56.048 -0.041 0.000 1.142 136 H CB -1.278 28.474 29.762 -0.017 0.000 1.358 136 H HN 0.288 nan 8.280 nan 0.000 0.406 137 S N -1.374 114.278 115.700 -0.080 0.000 2.565 137 S HA 0.725 5.195 4.470 -0.001 0.000 0.274 137 S C -0.034 174.535 174.600 -0.053 0.000 1.144 137 S CA -0.012 58.152 58.200 -0.059 0.000 0.849 137 S CB 1.787 65.003 63.200 0.027 0.000 1.103 137 S HN 1.421 nan 8.310 nan 0.000 0.455 138 G N 0.688 109.491 108.800 0.005 0.000 2.345 138 G HA2 0.412 4.371 3.960 -0.001 0.000 0.310 138 G HA3 0.412 4.371 3.960 -0.001 0.000 0.310 138 G C -1.903 173.087 174.900 0.150 0.000 1.476 138 G CA -0.790 44.349 45.100 0.066 0.000 0.978 138 G HN 1.281 nan 8.290 nan 0.000 0.656 139 H N -0.539 118.611 119.070 0.134 0.000 2.877 139 H HA 0.631 5.186 4.556 -0.001 0.000 0.347 139 H C -1.067 174.311 175.328 0.083 0.000 1.042 139 H CA -0.854 55.267 56.048 0.122 0.000 1.276 139 H CB 1.280 31.231 29.762 0.315 0.000 1.681 139 H HN 0.439 nan 8.280 nan 0.000 0.521 140 I N 5.267 126.003 120.570 0.277 0.000 2.406 140 I HA 0.234 4.404 4.170 -0.001 0.000 0.290 140 I C -0.996 175.119 176.117 -0.002 0.000 0.999 140 I CA -0.182 61.171 61.300 0.087 0.000 1.124 140 I CB 0.911 38.905 38.000 -0.010 0.000 1.289 140 I HN 0.395 nan 8.210 nan 0.000 0.441 141 F N 5.537 125.447 119.950 -0.066 0.000 2.443 141 F HA 0.605 5.132 4.527 -0.001 0.000 0.335 141 F C -0.454 175.238 175.800 -0.180 0.000 1.104 141 F CA -0.411 57.588 58.000 -0.002 0.000 1.013 141 F CB 1.189 40.177 39.000 -0.020 0.000 1.136 141 F HN 0.148 nan 8.300 nan 0.000 0.470 142 F N 4.174 124.246 119.950 0.203 0.000 2.460 142 F HA 0.429 4.956 4.527 -0.001 0.000 0.341 142 F C -0.389 175.486 175.800 0.124 0.000 1.130 142 F CA -0.902 57.171 58.000 0.122 0.000 0.962 142 F CB 1.190 40.225 39.000 0.058 0.000 1.171 142 F HN 0.100 nan 8.300 nan 0.000 0.436 143 I N 4.140 124.858 120.570 0.247 0.000 2.269 143 I HA 0.119 4.289 4.170 -0.001 0.000 0.293 143 I C 1.002 177.218 176.117 0.166 0.000 1.106 143 I CA -0.013 61.397 61.300 0.183 0.000 1.248 143 I CB -0.043 38.033 38.000 0.127 0.000 1.444 143 I HN 0.715 nan 8.210 nan 0.000 0.497 144 T N 2.268 116.911 114.554 0.147 0.000 3.074 144 T HA 0.422 4.772 4.350 -0.001 0.000 0.181 144 T C 0.614 175.369 174.700 0.091 0.000 0.714 144 T CA -0.099 62.053 62.100 0.086 0.000 2.341 144 T CB 0.925 69.812 68.868 0.032 0.000 2.346 144 T HN 0.491 nan 8.240 nan 0.000 0.391 145 S N -1.455 114.293 115.700 0.080 0.000 2.686 145 S HA 0.248 4.718 4.470 -0.001 0.000 0.273 145 S C 0.632 175.308 174.600 0.127 0.000 1.060 145 S CA -0.156 58.126 58.200 0.137 0.000 0.845 145 S CB 0.756 64.078 63.200 0.203 0.000 1.086 145 S HN 1.239 nan 8.310 nan 0.000 0.461 146 V N 1.195 121.218 119.914 0.183 0.000 2.913 146 V HA 0.264 4.383 4.120 -0.001 0.000 0.260 146 V C 2.106 178.372 176.094 0.286 0.000 1.098 146 V CA 1.935 64.355 62.300 0.200 0.000 1.121 146 V CB -1.384 30.593 31.823 0.257 0.000 0.714 146 V HN 1.175 nan 8.190 nan 0.000 0.487 147 A N 0.158 123.200 122.820 0.370 0.000 2.239 147 A HA 0.517 4.837 4.320 -0.001 0.000 0.209 147 A C 2.167 179.929 177.584 0.297 0.000 1.171 147 A CA 1.060 53.404 52.037 0.511 0.000 0.768 147 A CB -0.528 18.818 19.000 0.577 0.000 0.790 147 A HN 0.862 nan 8.150 nan 0.000 0.478 148 A N -0.670 122.156 122.820 0.011 0.000 2.178 148 A HA 0.180 4.500 4.320 -0.001 0.000 0.211 148 A C 1.856 178.822 177.584 -1.031 0.000 1.157 148 A CA 1.677 53.526 52.037 -0.313 0.000 0.780 148 A CB -0.270 18.608 19.000 -0.204 0.000 0.828 148 A HN 0.720 nan 8.150 nan 0.000 0.476 149 T N -4.318 109.869 114.554 -0.612 0.000 3.087 149 T HA 0.337 4.686 4.350 -0.001 0.000 0.283 149 T C 0.101 174.726 174.700 -0.126 0.000 0.956 149 T CA -0.038 61.705 62.100 -0.594 0.000 0.894 149 T CB -0.026 68.676 68.868 -0.276 0.000 1.160 149 T HN 0.263 nan 8.240 nan 0.000 0.532 150 K N 0.868 121.330 120.400 0.102 0.000 2.464 150 K HA 0.767 5.087 4.320 -0.001 0.000 0.253 150 K C -1.364 175.316 176.600 0.132 0.000 0.933 150 K CA -0.756 55.590 56.287 0.099 0.000 0.801 150 K CB 2.262 34.726 32.500 -0.061 0.000 1.271 150 K HN 0.180 nan 8.250 nan 0.000 0.430 151 A N 2.968 125.757 122.820 -0.052 0.000 2.282 151 A HA 0.774 5.093 4.320 -0.001 0.000 0.319 151 A C -1.304 176.033 177.584 -0.411 0.000 1.121 151 A CA -0.495 51.514 52.037 -0.047 0.000 0.836 151 A CB 0.223 19.206 19.000 -0.028 0.000 1.146 151 A HN 0.544 nan 8.150 nan 0.000 0.494 152 F N -0.189 119.854 119.950 0.155 0.000 2.569 152 F HA 0.473 4.999 4.527 -0.001 0.000 0.312 152 F C 1.224 177.101 175.800 0.129 0.000 1.109 152 F CA -0.696 57.381 58.000 0.128 0.000 0.919 152 F CB 2.220 41.306 39.000 0.143 0.000 1.211 152 F HN 0.761 nan 8.300 nan 0.000 0.446 153 R N 0.266 120.906 120.500 0.234 0.000 2.134 153 R HA -0.202 4.138 4.340 -0.001 0.000 0.248 153 R C 1.010 177.516 176.300 0.342 0.000 1.143 153 R CA 2.024 58.248 56.100 0.207 0.000 0.957 153 R CB -0.350 30.022 30.300 0.120 0.000 0.867 153 R HN 0.717 nan 8.270 nan 0.000 0.441 154 H N -1.390 117.795 119.070 0.192 0.000 2.533 154 H HA 0.159 4.715 4.556 -0.000 0.000 0.271 154 H C 0.264 175.767 175.328 0.291 0.000 1.000 154 H CA -0.308 55.855 56.048 0.192 0.000 1.149 154 H CB 0.581 30.431 29.762 0.147 0.000 1.375 154 H HN 0.073 nan 8.280 nan 0.000 0.582 155 S N 0.128 116.093 115.700 0.442 0.000 2.562 155 S HA -0.015 4.455 4.470 -0.001 0.000 0.246 155 S C 1.736 176.510 174.600 0.290 0.000 1.056 155 S CA -0.108 58.364 58.200 0.453 0.000 1.042 155 S CB 0.450 64.024 63.200 0.623 0.000 0.822 155 S HN 0.451 nan 8.310 nan 0.000 0.465 156 S N 2.369 118.183 115.700 0.190 0.000 2.359 156 S HA -0.117 4.353 4.470 -0.001 0.000 0.223 156 S C 1.710 176.353 174.600 0.072 0.000 1.039 156 S CA 0.916 59.179 58.200 0.105 0.000 1.042 156 S CB -0.430 62.820 63.200 0.084 0.000 0.915 156 S HN 0.432 nan 8.310 nan 0.000 0.439 157 I N 0.438 121.048 120.570 0.066 0.000 2.353 157 I HA -0.029 4.141 4.170 -0.001 0.000 0.248 157 I C 2.435 178.538 176.117 -0.022 0.000 1.119 157 I CA 1.115 62.421 61.300 0.009 0.000 1.417 157 I CB -1.489 36.506 38.000 -0.009 0.000 1.078 157 I HN 0.316 nan 8.210 nan 0.000 0.421 158 Y N 1.443 121.663 120.300 -0.134 0.000 2.145 158 Y HA -0.280 4.270 4.550 -0.001 0.000 0.286 158 Y C 2.894 178.811 175.900 0.029 0.000 1.145 158 Y CA 1.598 59.620 58.100 -0.131 0.000 1.148 158 Y CB -0.495 37.849 38.460 -0.194 0.000 0.981 158 Y HN 0.142 nan 8.280 nan 0.000 0.507 159 C N 0.098 119.476 119.300 0.131 0.000 2.425 159 C HA -0.209 4.251 4.460 -0.001 0.000 0.277 159 C C 2.817 177.813 174.990 0.010 0.000 1.280 159 C CA 1.312 60.408 59.018 0.130 0.000 1.744 159 C CB -1.262 26.560 27.740 0.136 0.000 1.989 159 C HN 0.618 nan 8.230 nan 0.000 0.491 160 M N 1.382 120.937 119.600 -0.075 0.000 2.108 160 M HA -0.169 4.311 4.480 -0.001 0.000 0.261 160 M C 2.495 178.758 176.300 -0.061 0.000 1.066 160 M CA 2.330 57.578 55.300 -0.087 0.000 1.107 160 M CB -0.512 32.052 32.600 -0.059 0.000 1.356 160 M HN 0.634 nan 8.290 nan 0.000 0.406 161 S N -0.238 115.386 115.700 -0.128 0.000 2.387 161 S HA -0.062 4.407 4.470 -0.001 0.000 0.226 161 S C 1.901 176.422 174.600 -0.130 0.000 1.026 161 S CA 0.643 58.748 58.200 -0.158 0.000 0.972 161 S CB -0.153 62.913 63.200 -0.222 0.000 0.814 161 S HN 0.296 nan 8.310 nan 0.000 0.477 162 K N 0.463 120.768 120.400 -0.160 0.000 2.116 162 K HA 0.198 4.518 4.320 -0.001 0.000 0.203 162 K C 1.681 178.295 176.600 0.024 0.000 1.052 162 K CA 0.657 56.870 56.287 -0.123 0.000 0.952 162 K CB -0.711 31.644 32.500 -0.241 0.000 0.729 162 K HN 0.434 nan 8.250 nan 0.000 0.446 163 F N 1.259 121.146 119.950 -0.104 0.000 2.134 163 F HA -0.101 4.425 4.527 -0.001 0.000 0.299 163 F C 2.455 178.206 175.800 -0.083 0.000 1.097 163 F CA 1.533 59.492 58.000 -0.068 0.000 1.264 163 F CB -1.058 37.915 39.000 -0.044 0.000 1.001 163 F HN 0.142 nan 8.300 nan 0.000 0.479 164 G N -0.891 107.975 108.800 0.109 0.000 2.440 164 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 164 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 164 G C 1.551 176.427 174.900 -0.040 0.000 1.154 164 G CA 0.684 45.791 45.100 0.010 0.000 0.767 164 G HN 0.344 nan 8.290 nan 0.000 0.552 165 Q N -0.439 119.330 119.800 -0.051 0.000 2.096 165 Q HA -0.098 4.242 4.340 -0.001 0.000 0.204 165 Q C 2.634 178.534 176.000 -0.167 0.000 0.982 165 Q CA 1.135 56.890 55.803 -0.079 0.000 0.850 165 Q CB -0.189 28.527 28.738 -0.037 0.000 0.901 165 Q HN 0.467 nan 8.270 nan 0.000 0.422 166 R N 0.260 120.673 120.500 -0.146 0.000 2.096 166 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 166 R C 2.233 178.429 176.300 -0.175 0.000 1.127 166 R CA 1.369 57.357 56.100 -0.186 0.000 0.968 166 R CB -0.407 29.779 30.300 -0.190 0.000 0.861 166 R HN 0.320 nan 8.270 nan 0.000 0.440 167 G N 1.220 109.951 108.800 -0.117 0.000 2.418 167 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 167 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 167 G C 1.267 176.093 174.900 -0.123 0.000 1.158 167 G CA 0.706 45.749 45.100 -0.094 0.000 0.771 167 G HN 0.318 nan 8.290 nan 0.000 0.545 168 L N 0.858 121.989 121.223 -0.152 0.000 2.027 168 L HA 0.028 4.368 4.340 -0.001 0.000 0.206 168 L C 2.926 179.607 176.870 -0.314 0.000 1.074 168 L CA 1.423 56.166 54.840 -0.160 0.000 0.745 168 L CB -0.703 41.292 42.059 -0.106 0.000 0.898 168 L HN 0.077 nan 8.230 nan 0.000 0.433 169 V N 0.129 119.727 119.914 -0.527 0.000 2.282 169 V HA -0.287 3.833 4.120 -0.001 0.000 0.249 169 V C 2.694 178.602 176.094 -0.311 0.000 1.057 169 V CA 2.013 63.922 62.300 -0.652 0.000 1.032 169 V CB -0.776 30.683 31.823 -0.606 0.000 0.645 169 V HN 0.476 nan 8.190 nan 0.000 0.447 170 E N -0.032 120.039 120.200 -0.215 0.000 2.153 170 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 170 E C 2.300 178.843 176.600 -0.094 0.000 0.988 170 E CA 1.700 58.021 56.400 -0.132 0.000 0.811 170 E CB -0.520 29.116 29.700 -0.106 0.000 0.746 170 E HN 0.638 nan 8.360 nan 0.000 0.466 171 T N 1.138 115.642 114.554 -0.084 0.000 2.896 171 T HA -0.044 4.306 4.350 -0.001 0.000 0.263 171 T C 1.790 176.509 174.700 0.031 0.000 1.050 171 T CA 0.714 62.808 62.100 -0.010 0.000 1.140 171 T CB 0.001 68.885 68.868 0.028 0.000 0.877 171 T HN 0.046 nan 8.240 nan 0.000 0.457 172 M N 1.286 120.845 119.600 -0.068 0.000 2.213 172 M HA 0.034 4.513 4.480 -0.001 0.000 0.263 172 M C 2.167 178.429 176.300 -0.064 0.000 1.062 172 M CA 1.231 56.457 55.300 -0.124 0.000 1.105 172 M CB -1.010 31.488 32.600 -0.170 0.000 1.385 172 M HN 0.226 nan 8.290 nan 0.000 0.417 173 R N 0.071 120.537 120.500 -0.057 0.000 2.096 173 R HA -0.067 4.273 4.340 -0.001 0.000 0.235 173 R C 2.239 178.524 176.300 -0.025 0.000 1.127 173 R CA 1.012 57.089 56.100 -0.038 0.000 0.968 173 R CB -0.504 29.763 30.300 -0.055 0.000 0.861 173 R HN 0.370 nan 8.270 nan 0.000 0.440 174 L N -0.799 120.398 121.223 -0.044 0.000 2.083 174 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 174 L C 2.013 178.802 176.870 -0.134 0.000 1.083 174 L CA 1.468 56.241 54.840 -0.112 0.000 0.752 174 L CB -0.494 41.453 42.059 -0.187 0.000 0.899 174 L HN 0.167 nan 8.230 nan 0.000 0.433 175 Y N -0.317 119.948 120.300 -0.058 0.000 2.243 175 Y HA -0.055 4.495 4.550 -0.001 0.000 0.293 175 Y C 2.681 178.675 175.900 0.156 0.000 1.124 175 Y CA 0.974 59.086 58.100 0.021 0.000 1.159 175 Y CB -0.526 37.851 38.460 -0.139 0.000 1.008 175 Y HN 0.060 nan 8.280 nan 0.000 0.527 176 A N 0.526 123.496 122.820 0.250 0.000 1.908 176 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 176 A C 2.135 179.793 177.584 0.123 0.000 1.181 176 A CA 1.769 53.966 52.037 0.266 0.000 0.627 176 A CB -0.615 18.480 19.000 0.158 0.000 0.818 176 A HN 0.414 nan 8.150 nan 0.000 0.445 177 R N -0.433 120.101 120.500 0.058 0.000 2.241 177 R HA -0.052 4.287 4.340 -0.001 0.000 0.224 177 R C 1.418 177.733 176.300 0.026 0.000 1.101 177 R CA 1.312 57.420 56.100 0.015 0.000 0.995 177 R CB -0.128 30.168 30.300 -0.007 0.000 0.870 177 R HN 0.474 nan 8.270 nan 0.000 0.463 178 K N -0.317 120.121 120.400 0.064 0.000 2.374 178 K HA 0.061 4.381 4.320 -0.001 0.000 0.196 178 K C 0.775 177.447 176.600 0.120 0.000 1.023 178 K CA 0.395 56.731 56.287 0.081 0.000 1.103 178 K CB 0.804 33.349 32.500 0.076 0.000 0.848 178 K HN 0.320 nan 8.250 nan 0.000 0.528 179 C N -1.111 118.225 119.300 0.060 0.000 3.245 179 C HA 0.345 4.804 4.460 -0.001 0.000 0.254 179 C C 0.295 174.990 174.990 -0.491 0.000 1.931 179 C CA -0.998 57.987 59.018 -0.055 0.000 1.726 179 C CB -1.403 26.376 27.740 0.065 0.000 3.348 179 C HN 0.618 nan 8.230 nan 0.000 0.458 180 N N 0.190 118.650 118.700 -0.400 0.000 2.735 180 N HA -0.168 4.572 4.740 -0.001 0.000 0.248 180 N C -0.691 174.687 175.510 -0.220 0.000 1.083 180 N CA 0.637 53.463 53.050 -0.374 0.000 0.703 180 N CB -0.525 37.563 38.487 -0.665 0.000 1.005 180 N HN 0.588 nan 8.380 nan 0.000 0.550 181 V N 1.417 121.268 119.914 -0.106 0.000 2.483 181 V HA 0.447 4.567 4.120 -0.001 0.000 0.295 181 V C 0.579 176.634 176.094 -0.066 0.000 1.035 181 V CA -0.524 61.756 62.300 -0.033 0.000 0.896 181 V CB 1.761 33.662 31.823 0.130 0.000 0.986 181 V HN 0.134 nan 8.190 nan 0.000 0.447 182 R N 4.479 124.870 120.500 -0.182 0.000 2.368 182 R HA 0.626 4.966 4.340 -0.001 0.000 0.302 182 R C -1.205 174.911 176.300 -0.306 0.000 1.002 182 R CA -0.720 55.153 56.100 -0.379 0.000 0.929 182 R CB 1.476 31.278 30.300 -0.830 0.000 1.073 182 R HN 0.435 nan 8.270 nan 0.000 0.464 183 I N 2.322 122.781 120.570 -0.185 0.000 2.418 183 I HA 0.246 4.416 4.170 -0.001 0.000 0.287 183 I C -0.223 175.871 176.117 -0.039 0.000 1.008 183 I CA -0.388 60.901 61.300 -0.018 0.000 1.104 183 I CB 1.828 39.855 38.000 0.045 0.000 1.264 183 I HN 0.540 nan 8.210 nan 0.000 0.438 184 T N 4.278 118.820 114.554 -0.020 0.000 2.812 184 T HA 0.250 4.600 4.350 -0.001 0.000 0.282 184 T C -0.525 174.271 174.700 0.159 0.000 0.990 184 T CA -0.456 61.636 62.100 -0.014 0.000 0.960 184 T CB 1.756 70.480 68.868 -0.239 0.000 0.948 184 T HN 0.394 nan 8.240 nan 0.000 0.438 185 D N 3.422 123.904 120.400 0.137 0.000 2.427 185 D HA 0.322 4.962 4.640 -0.001 0.000 0.226 185 D C -0.545 175.843 176.300 0.147 0.000 1.076 185 D CA -0.457 53.633 54.000 0.150 0.000 0.849 185 D CB 0.942 41.764 40.800 0.036 0.000 1.052 185 D HN 0.179 nan 8.370 nan 0.000 0.515 186 V N 4.754 124.786 119.914 0.197 0.000 2.406 186 V HA 0.261 4.380 4.120 -0.001 0.000 0.272 186 V C 0.197 176.366 176.094 0.126 0.000 1.043 186 V CA -0.444 61.955 62.300 0.165 0.000 0.915 186 V CB 1.220 33.157 31.823 0.191 0.000 0.988 186 V HN 0.419 nan 8.190 nan 0.000 0.466 187 Q N 7.036 126.895 119.800 0.098 0.000 2.571 187 Q HA 0.358 4.698 4.340 -0.001 0.000 0.243 187 Q C -2.615 173.444 176.000 0.098 0.000 1.055 187 Q CA -1.507 54.349 55.803 0.089 0.000 0.815 187 Q CB 2.236 31.010 28.738 0.059 0.000 1.151 187 Q HN 0.531 nan 8.270 nan 0.000 0.519 188 P HA 0.261 nan 4.420 nan 0.000 0.285 188 P C -0.223 177.159 177.300 0.136 0.000 1.269 188 P CA -0.119 63.048 63.100 0.113 0.000 0.844 188 P CB 1.804 33.569 31.700 0.108 0.000 1.094 189 G N 0.564 109.437 108.800 0.121 0.000 2.714 189 G HA2 0.479 4.438 3.960 -0.001 0.000 0.197 189 G HA3 0.479 4.438 3.960 -0.001 0.000 0.197 189 G C -0.425 174.559 174.900 0.140 0.000 1.449 189 G CA -0.549 44.629 45.100 0.130 0.000 1.065 189 G HN 0.609 nan 8.290 nan 0.000 0.575 190 A N -0.962 121.925 122.820 0.113 0.000 2.545 190 A HA 0.461 4.781 4.320 -0.001 0.000 0.253 190 A C -0.299 177.270 177.584 -0.025 0.000 1.074 190 A CA 0.162 52.247 52.037 0.079 0.000 0.760 190 A CB -0.232 18.681 19.000 -0.145 0.000 1.005 190 A HN 0.764 nan 8.150 nan 0.000 0.506 191 V N 4.056 123.994 119.914 0.040 0.000 2.531 191 V HA 0.159 4.279 4.120 -0.001 0.000 0.301 191 V C -0.542 175.512 176.094 -0.066 0.000 1.034 191 V CA -0.591 61.717 62.300 0.014 0.000 0.865 191 V CB 1.445 33.328 31.823 0.100 0.000 0.995 191 V HN 0.771 nan 8.190 nan 0.000 0.424 192 Y N 5.601 125.761 120.300 -0.233 0.000 2.730 192 Y HA 0.454 5.004 4.550 -0.000 0.000 0.354 192 Y C 0.646 176.515 175.900 -0.052 0.000 1.139 192 Y CA 0.250 58.208 58.100 -0.236 0.000 1.516 192 Y CB -0.051 38.291 38.460 -0.197 0.000 1.204 192 Y HN 0.874 nan 8.280 nan 0.000 0.520 193 T N 2.943 117.349 114.554 -0.246 0.000 2.812 193 T HA 0.398 4.747 4.350 -0.001 0.000 0.294 193 T C -2.298 172.329 174.700 -0.121 0.000 1.159 193 T CA -1.989 59.993 62.100 -0.197 0.000 1.008 193 T CB 1.848 70.728 68.868 0.020 0.000 1.289 193 T HN 0.131 nan 8.240 nan 0.000 0.514 194 P HA -0.008 nan 4.420 nan 0.000 0.223 194 P C 1.625 178.953 177.300 0.047 0.000 1.144 194 P CA 0.728 63.810 63.100 -0.031 0.000 0.783 194 P CB -0.058 31.626 31.700 -0.026 0.000 0.771 195 M N -2.507 117.142 119.600 0.082 0.000 2.279 195 M HA -0.160 4.320 4.480 -0.001 0.000 0.264 195 M C 1.102 177.393 176.300 -0.015 0.000 1.062 195 M CA 1.842 57.169 55.300 0.046 0.000 1.099 195 M CB -0.253 32.367 32.600 0.034 0.000 1.394 195 M HN -0.066 nan 8.290 nan 0.000 0.426 196 W N -0.070 121.202 121.300 -0.048 0.000 2.576 196 W HA 0.299 4.959 4.660 -0.000 0.000 0.275 196 W C 1.768 178.276 176.519 -0.018 0.000 1.241 196 W CA 1.293 58.608 57.345 -0.050 0.000 1.328 196 W CB -0.463 28.981 29.460 -0.028 0.000 1.092 196 W HN 0.525 nan 8.180 nan 0.000 0.586 197 G N -0.035 108.888 108.800 0.206 0.000 2.833 197 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.260 197 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.260 197 G C 0.268 175.264 174.900 0.159 0.000 1.412 197 G CA 0.314 45.493 45.100 0.133 0.000 0.986 197 G HN 0.306 nan 8.290 nan 0.000 0.556 198 K N -0.111 120.378 120.400 0.148 0.000 2.118 198 K HA 1.055 5.374 4.320 -0.001 0.000 0.267 198 K C 0.338 177.026 176.600 0.147 0.000 0.991 198 K CA 0.878 57.246 56.287 0.135 0.000 0.916 198 K CB 1.035 33.587 32.500 0.087 0.000 1.041 198 K HN 2.395 nan 8.250 nan 0.000 0.455 199 V N -1.668 118.311 119.914 0.108 0.000 3.181 199 V HA 0.882 5.001 4.120 -0.001 0.000 0.307 199 V C -0.075 176.002 176.094 -0.029 0.000 1.310 199 V CA 0.361 62.677 62.300 0.026 0.000 1.067 199 V CB 1.338 33.139 31.823 -0.037 0.000 1.081 199 V HN 1.284 nan 8.190 nan 0.000 0.453 200 D N -1.328 119.025 120.400 -0.078 0.000 4.224 200 D HA 0.573 5.213 4.640 -0.001 0.000 0.305 200 D C 0.966 177.204 176.300 -0.102 0.000 1.612 200 D CA 1.459 55.415 54.000 -0.074 0.000 0.977 200 D CB -0.239 40.538 40.800 -0.039 0.000 1.419 200 D HN 1.674 nan 8.370 nan 0.000 0.661 201 D N -0.889 119.465 120.400 -0.076 0.000 2.120 201 D HA 0.177 4.816 4.640 -0.001 0.000 0.191 201 D C 1.898 178.140 176.300 -0.097 0.000 0.994 201 D CA 4.521 58.475 54.000 -0.077 0.000 0.838 201 D CB -1.389 39.379 40.800 -0.054 0.000 0.976 201 D HN 1.022 nan 8.370 nan 0.000 0.447 202 E N -0.539 119.610 120.200 -0.086 0.000 4.034 202 E HA 0.388 4.738 4.350 -0.001 0.000 0.567 202 E C 1.839 178.353 176.600 -0.144 0.000 0.339 202 E CA 0.953 57.294 56.400 -0.097 0.000 3.626 202 E CB -0.622 29.036 29.700 -0.071 0.000 2.218 202 E HN 0.531 nan 8.360 nan 0.000 0.331 203 M N -1.132 118.377 119.600 -0.152 0.000 7.287 203 M HA -0.461 4.019 4.480 -0.001 0.000 0.300 203 M C 2.014 178.134 176.300 -0.300 0.000 0.479 203 M CA 2.917 58.077 55.300 -0.233 0.000 1.306 203 M CB -2.159 30.326 32.600 -0.192 0.000 0.463 203 M HN 0.763 nan 8.290 nan 0.000 0.629 204 Q N -0.344 119.242 119.800 -0.356 0.000 2.082 204 Q HA -0.160 4.179 4.340 -0.001 0.000 0.211 204 Q C 2.004 177.822 176.000 -0.303 0.000 1.002 204 Q CA 2.442 57.964 55.803 -0.467 0.000 0.868 204 Q CB -0.393 27.967 28.738 -0.631 0.000 0.931 204 Q HN 0.777 nan 8.270 nan 0.000 0.414 205 A N 0.297 122.981 122.820 -0.227 0.000 2.125 205 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 205 A C 1.646 179.149 177.584 -0.135 0.000 1.156 205 A CA 0.919 52.862 52.037 -0.158 0.000 0.671 205 A CB -0.179 18.747 19.000 -0.123 0.000 0.794 205 A HN 0.301 nan 8.150 nan 0.000 0.459 206 L N -1.203 119.927 121.223 -0.155 0.000 2.818 206 L HA 0.347 4.687 4.340 -0.001 0.000 0.243 206 L C 0.088 176.866 176.870 -0.154 0.000 1.185 206 L CA -0.234 54.529 54.840 -0.129 0.000 0.988 206 L CB -0.082 41.908 42.059 -0.115 0.000 1.292 206 L HN 0.340 nan 8.230 nan 0.000 0.519 207 M N -0.608 118.882 119.600 -0.184 0.000 2.716 207 M HA 0.483 4.963 4.480 -0.001 0.000 0.307 207 M C -0.438 175.795 176.300 -0.111 0.000 1.223 207 M CA -0.476 54.711 55.300 -0.188 0.000 0.871 207 M CB 2.579 35.002 32.600 -0.295 0.000 1.739 207 M HN -0.074 nan 8.290 nan 0.000 0.475 208 M N 1.118 120.674 119.600 -0.073 0.000 2.245 208 M HA 0.519 4.998 4.480 -0.001 0.000 0.292 208 M C -0.580 175.715 176.300 -0.008 0.000 1.176 208 M CA -0.452 54.829 55.300 -0.031 0.000 1.035 208 M CB 0.924 33.520 32.600 -0.008 0.000 1.440 208 M HN 0.446 nan 8.290 nan 0.000 0.494 209 M N 1.600 121.203 119.600 0.006 0.000 2.508 209 M HA 0.312 4.792 4.480 -0.001 0.000 0.327 209 M C -1.672 174.639 176.300 0.019 0.000 1.160 209 M CA -2.533 52.786 55.300 0.032 0.000 0.980 209 M CB 1.068 33.684 32.600 0.027 0.000 1.693 209 M HN 0.294 nan 8.290 nan 0.000 0.452 210 P HA -0.221 nan 4.420 nan 0.000 0.216 210 P C 0.832 178.124 177.300 -0.013 0.000 1.150 210 P CA 1.748 64.851 63.100 0.004 0.000 0.843 210 P CB -0.151 31.547 31.700 -0.004 0.000 0.787 211 E N 0.275 120.466 120.200 -0.016 0.000 2.268 211 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 211 E C 1.082 177.660 176.600 -0.038 0.000 0.995 211 E CA 1.073 57.453 56.400 -0.034 0.000 0.836 211 E CB -1.074 28.609 29.700 -0.029 0.000 0.763 211 E HN 0.249 nan 8.360 nan 0.000 0.491 212 D N 0.982 121.369 120.400 -0.023 0.000 2.219 212 D HA -0.061 4.579 4.640 -0.001 0.000 0.205 212 D C 1.931 178.218 176.300 -0.022 0.000 0.970 212 D CA 0.615 54.602 54.000 -0.021 0.000 0.851 212 D CB 0.060 40.855 40.800 -0.010 0.000 0.943 212 D HN 0.250 nan 8.370 nan 0.000 0.488 213 I N 0.805 121.363 120.570 -0.020 0.000 2.494 213 I HA 0.012 4.181 4.170 -0.001 0.000 0.250 213 I C 2.418 178.498 176.117 -0.061 0.000 1.112 213 I CA 0.361 61.651 61.300 -0.017 0.000 1.438 213 I CB -1.305 36.697 38.000 0.004 0.000 1.111 213 I HN -0.132 nan 8.210 nan 0.000 0.431 214 A N 1.376 124.144 122.820 -0.087 0.000 1.933 214 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 214 A C 2.600 180.064 177.584 -0.201 0.000 1.175 214 A CA 1.987 53.929 52.037 -0.158 0.000 0.628 214 A CB -0.738 18.178 19.000 -0.140 0.000 0.814 214 A HN 0.388 nan 8.150 nan 0.000 0.444 215 A N 0.554 123.292 122.820 -0.138 0.000 1.859 215 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 215 A C 0.502 178.009 177.584 -0.129 0.000 1.198 215 A CA 1.962 53.919 52.037 -0.133 0.000 0.629 215 A CB -1.721 17.229 19.000 -0.083 0.000 0.830 215 A HN 0.518 nan 8.150 nan 0.000 0.446 216 P HA -0.058 nan 4.420 nan 0.000 0.221 216 P C 1.581 178.861 177.300 -0.033 0.000 1.150 216 P CA 1.251 64.329 63.100 -0.036 0.000 0.800 216 P CB -0.177 31.526 31.700 0.005 0.000 0.787 217 V N 0.453 120.293 119.914 -0.123 0.000 2.261 217 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 217 V C 2.829 178.698 176.094 -0.376 0.000 1.047 217 V CA 1.762 63.916 62.300 -0.242 0.000 1.015 217 V CB -1.075 30.474 31.823 -0.457 0.000 0.642 217 V HN -0.052 nan 8.190 nan 0.000 0.446 218 V N -0.544 119.051 119.914 -0.531 0.000 2.427 218 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 218 V C 2.567 178.525 176.094 -0.226 0.000 1.051 218 V CA 1.563 63.479 62.300 -0.640 0.000 1.048 218 V CB -0.666 30.688 31.823 -0.782 0.000 0.666 218 V HN 0.515 nan 8.190 nan 0.000 0.456 219 Q N 0.037 119.753 119.800 -0.140 0.000 2.124 219 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 219 Q C 2.454 178.474 176.000 0.033 0.000 0.977 219 Q CA 1.901 57.673 55.803 -0.052 0.000 0.850 219 Q CB -0.716 28.003 28.738 -0.032 0.000 0.901 219 Q HN 0.649 nan 8.270 nan 0.000 0.429 220 A N -0.126 122.768 122.820 0.123 0.000 1.933 220 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 220 A C 1.978 179.768 177.584 0.344 0.000 1.175 220 A CA 1.355 53.544 52.037 0.253 0.000 0.628 220 A CB -0.803 18.435 19.000 0.397 0.000 0.814 220 A HN 0.408 nan 8.150 nan 0.000 0.444 221 Y N 0.423 120.874 120.300 0.252 0.000 2.242 221 Y HA -0.032 4.517 4.550 -0.001 0.000 0.291 221 Y C 1.734 177.671 175.900 0.061 0.000 1.137 221 Y CA 1.453 59.693 58.100 0.233 0.000 1.181 221 Y CB -0.171 38.430 38.460 0.235 0.000 0.989 221 Y HN 0.206 nan 8.280 nan 0.000 0.527 222 L N 0.450 121.612 121.223 -0.102 0.000 2.610 222 L HA -0.074 4.265 4.340 -0.001 0.000 0.232 222 L C 0.884 177.662 176.870 -0.154 0.000 1.149 222 L CA 0.144 54.823 54.840 -0.269 0.000 0.872 222 L CB -0.501 41.380 42.059 -0.297 0.000 0.992 222 L HN 0.162 nan 8.230 nan 0.000 0.447 223 Q N 0.895 120.654 119.800 -0.069 0.000 2.432 223 Q HA 0.149 4.488 4.340 -0.001 0.000 0.264 223 Q C -1.961 174.005 176.000 -0.057 0.000 1.035 223 Q CA -1.419 54.365 55.803 -0.031 0.000 0.908 223 Q CB 0.188 28.933 28.738 0.011 0.000 1.280 223 Q HN 0.006 nan 8.270 nan 0.000 0.455 224 P HA -0.071 nan 4.420 nan 0.000 0.268 224 P C 0.598 177.874 177.300 -0.040 0.000 1.208 224 P CA 0.229 63.312 63.100 -0.028 0.000 0.777 224 P CB 0.510 32.206 31.700 -0.008 0.000 0.875 225 S N 3.288 118.965 115.700 -0.039 0.000 2.420 225 S HA -0.277 4.193 4.470 -0.001 0.000 0.237 225 S C 1.602 176.173 174.600 -0.048 0.000 1.023 225 S CA 1.284 59.456 58.200 -0.047 0.000 0.991 225 S CB -0.851 62.332 63.200 -0.027 0.000 0.792 225 S HN 0.584 nan 8.310 nan 0.000 0.488 226 R N 0.927 121.409 120.500 -0.030 0.000 2.193 226 R HA 0.058 4.398 4.340 -0.001 0.000 0.229 226 R C 0.042 176.321 176.300 -0.034 0.000 1.110 226 R CA 1.234 57.318 56.100 -0.026 0.000 0.988 226 R CB -0.858 29.434 30.300 -0.013 0.000 0.871 226 R HN 0.290 nan 8.270 nan 0.000 0.458 227 T N 0.914 115.445 114.554 -0.038 0.000 2.829 227 T HA 0.436 4.786 4.350 -0.001 0.000 0.280 227 T C -1.370 173.298 174.700 -0.053 0.000 0.999 227 T CA -0.705 61.373 62.100 -0.036 0.000 0.983 227 T CB 2.343 71.201 68.868 -0.017 0.000 0.968 227 T HN 0.043 nan 8.240 nan 0.000 0.446 228 V N 4.283 124.161 119.914 -0.060 0.000 2.487 228 V HA 0.532 4.652 4.120 -0.001 0.000 0.298 228 V C -0.636 175.437 176.094 -0.034 0.000 1.028 228 V CA -0.635 61.613 62.300 -0.087 0.000 0.860 228 V CB 1.551 33.286 31.823 -0.147 0.000 0.991 228 V HN 0.721 nan 8.190 nan 0.000 0.427 229 V N 7.748 127.668 119.914 0.010 0.000 2.352 229 V HA 0.244 4.364 4.120 -0.001 0.000 0.253 229 V C 1.232 177.341 176.094 0.025 0.000 1.083 229 V CA 0.156 62.480 62.300 0.040 0.000 0.993 229 V CB 0.331 32.212 31.823 0.096 0.000 1.111 229 V HN 1.029 nan 8.190 nan 0.000 0.490 230 E N 3.195 123.396 120.200 0.001 0.000 2.072 230 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 230 E C 0.236 176.846 176.600 0.017 0.000 0.985 230 E CA 0.851 57.246 56.400 -0.008 0.000 0.801 230 E CB 0.411 30.099 29.700 -0.021 0.000 0.750 230 E HN 0.749 nan 8.360 nan 0.000 0.452 231 E N 0.070 120.286 120.200 0.028 0.000 2.331 231 E HA 0.497 4.846 4.350 -0.001 0.000 0.275 231 E C -1.012 175.620 176.600 0.053 0.000 0.895 231 E CA -0.363 56.061 56.400 0.039 0.000 0.753 231 E CB 2.602 32.310 29.700 0.014 0.000 1.216 231 E HN -0.047 nan 8.360 nan 0.000 0.434 232 I N 2.996 123.608 120.570 0.070 0.000 2.500 232 I HA 0.329 4.498 4.170 -0.001 0.000 0.286 232 I C -1.213 174.942 176.117 0.064 0.000 1.063 232 I CA -0.759 60.582 61.300 0.069 0.000 1.062 232 I CB 1.274 39.329 38.000 0.091 0.000 1.223 232 I HN 0.318 nan 8.210 nan 0.000 0.435 233 I N 7.446 128.045 120.570 0.050 0.000 2.362 233 I HA 0.464 4.634 4.170 -0.001 0.000 0.289 233 I C -0.598 175.549 176.117 0.050 0.000 0.994 233 I CA -0.284 61.046 61.300 0.051 0.000 1.158 233 I CB 1.427 39.452 38.000 0.041 0.000 1.315 233 I HN 0.301 nan 8.210 nan 0.000 0.451 234 L N 7.040 128.297 121.223 0.057 0.000 2.386 234 L HA 0.731 5.071 4.340 -0.001 0.000 0.271 234 L C -0.064 176.839 176.870 0.056 0.000 0.993 234 L CA -0.471 54.398 54.840 0.048 0.000 0.819 234 L CB 1.768 43.853 42.059 0.042 0.000 1.294 234 L HN 0.467 nan 8.230 nan 0.000 0.414 235 R N 1.335 121.862 120.500 0.045 0.000 2.764 235 R HA 0.604 4.944 4.340 -0.001 0.000 0.270 235 R C -2.699 173.616 176.300 0.024 0.000 1.014 235 R CA -1.889 54.240 56.100 0.047 0.000 0.904 235 R CB 2.098 32.434 30.300 0.060 0.000 1.236 235 R HN 0.303 nan 8.270 nan 0.000 0.466 236 P HA 0.098 nan 4.420 nan 0.000 0.271 236 P C 0.192 177.493 177.300 0.001 0.000 1.218 236 P CA -0.031 63.065 63.100 -0.008 0.000 0.780 236 P CB 0.677 32.361 31.700 -0.027 0.000 0.901 237 T N -0.043 114.508 114.554 -0.006 0.000 2.849 237 T HA -0.138 4.211 4.350 -0.001 0.000 0.270 237 T C 1.491 176.192 174.700 0.001 0.000 1.066 237 T CA 1.999 64.099 62.100 -0.001 0.000 1.130 237 T CB -0.540 68.324 68.868 -0.007 0.000 0.864 237 T HN 0.565 nan 8.240 nan 0.000 0.481 238 S N 0.171 115.869 115.700 -0.004 0.000 2.603 238 S HA 0.444 4.913 4.470 -0.001 0.000 0.220 238 S C 1.273 175.882 174.600 0.014 0.000 0.967 238 S CA 0.032 58.232 58.200 -0.000 0.000 0.920 238 S CB -0.341 62.852 63.200 -0.012 0.000 0.773 238 S HN 0.830 nan 8.310 nan 0.000 0.529 239 G N 1.249 110.063 108.800 0.024 0.000 2.698 239 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.225 239 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.225 239 G C -1.387 173.552 174.900 0.065 0.000 1.345 239 G CA -0.488 44.641 45.100 0.048 0.000 0.871 239 G HN 0.320 nan 8.290 nan 0.000 0.540 240 D N 0.490 120.959 120.400 0.114 0.000 2.399 240 D HA 0.472 5.112 4.640 -0.001 0.000 0.241 240 D C 1.326 177.697 176.300 0.119 0.000 1.133 240 D CA 0.956 55.052 54.000 0.159 0.000 0.890 240 D CB 0.773 41.769 40.800 0.327 0.000 1.201 240 D HN 0.750 nan 8.370 nan 0.000 0.432 241 I N 0.000 120.626 120.570 0.093 0.000 2.984 241 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 241 I CA 0.000 61.337 61.300 0.061 0.000 1.566 241 I CB 0.000 38.002 38.000 0.003 0.000 1.214 241 I HN 0.000 nan 8.210 nan 0.000 0.494