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_A 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 0.000 176.629 176.600 0.049 0.000 0.988 2 K CA 0.000 56.320 56.287 0.056 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 H N 1.814 120.859 119.070 -0.042 0.000 2.459 3 H HA 0.463 5.018 4.556 -0.001 0.000 0.332 3 H C -0.022 175.249 175.328 -0.095 0.000 1.094 3 H CA -0.504 55.565 56.048 0.035 0.000 1.224 3 H CB 0.947 30.825 29.762 0.194 0.000 1.449 3 H HN 0.262 nan 8.280 nan 0.000 0.484 4 I N 5.305 125.875 120.570 -0.001 0.000 2.307 4 I HA 0.156 4.325 4.170 -0.001 0.000 0.289 4 I C -0.668 175.324 176.117 -0.209 0.000 1.021 4 I CA -0.563 60.618 61.300 -0.198 0.000 1.224 4 I CB -0.108 37.746 38.000 -0.242 0.000 1.376 4 I HN 0.361 nan 8.210 nan 0.000 0.470 5 L N 7.180 128.225 121.223 -0.297 0.000 2.333 5 L HA 0.510 4.850 4.340 -0.001 0.000 0.280 5 L C -0.431 176.273 176.870 -0.277 0.000 1.004 5 L CA -0.544 54.090 54.840 -0.343 0.000 0.820 5 L CB 1.861 43.563 42.059 -0.595 0.000 1.247 5 L HN 0.349 nan 8.230 nan 0.000 0.416 6 L N 4.818 125.918 121.223 -0.205 0.000 2.287 6 L HA 0.702 5.041 4.340 -0.001 0.000 0.287 6 L C -1.083 175.716 176.870 -0.118 0.000 1.022 6 L CA -0.086 54.673 54.840 -0.134 0.000 0.814 6 L CB 1.076 43.084 42.059 -0.084 0.000 1.217 6 L HN 0.409 nan 8.230 nan 0.000 0.420 7 I N 4.332 124.847 120.570 -0.092 0.000 2.411 7 I HA 0.403 4.573 4.170 -0.001 0.000 0.284 7 I C 0.329 176.423 176.117 -0.039 0.000 1.012 7 I CA -0.200 61.061 61.300 -0.065 0.000 1.119 7 I CB 1.821 39.791 38.000 -0.049 0.000 1.261 7 I HN 0.724 nan 8.210 nan 0.000 0.448 8 T N 1.614 116.148 114.554 -0.034 0.000 2.913 8 T HA 0.562 4.911 4.350 -0.001 0.000 0.287 8 T C 1.020 175.715 174.700 -0.010 0.000 1.008 8 T CA -0.087 62.001 62.100 -0.020 0.000 1.067 8 T CB 1.354 70.211 68.868 -0.018 0.000 0.996 8 T HN 1.217 nan 8.240 nan 0.000 0.513 9 G N 0.775 109.573 108.800 -0.003 0.000 2.273 9 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.280 9 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.280 9 G C 0.820 175.722 174.900 0.003 0.000 1.047 9 G CA 0.064 45.166 45.100 0.004 0.000 0.869 9 G HN 1.503 nan 8.290 nan 0.000 0.502 10 A N -0.590 122.229 122.820 -0.002 0.000 2.206 10 A HA 0.472 4.791 4.320 -0.001 0.000 0.211 10 A C 2.458 180.042 177.584 0.001 0.000 1.158 10 A CA 1.841 53.877 52.037 -0.002 0.000 0.761 10 A CB -0.214 18.782 19.000 -0.007 0.000 0.801 10 A HN 1.483 nan 8.150 nan 0.000 0.473 11 G N -0.639 108.162 108.800 0.002 0.000 2.511 11 G HA2 0.138 4.098 3.960 -0.001 0.000 0.217 11 G HA3 0.138 4.098 3.960 -0.001 0.000 0.217 11 G C 0.721 175.622 174.900 0.001 0.000 1.133 11 G CA 0.320 45.421 45.100 0.002 0.000 0.792 11 G HN 0.495 nan 8.290 nan 0.000 0.539 12 K N -1.777 118.625 120.400 0.002 0.000 2.466 12 K HA 0.524 4.844 4.320 -0.001 0.000 0.260 12 K C 0.909 177.507 176.600 -0.002 0.000 1.011 12 K CA -0.546 55.739 56.287 -0.002 0.000 0.871 12 K CB 1.898 34.397 32.500 -0.001 0.000 1.404 12 K HN 0.102 nan 8.250 nan 0.000 0.450 13 G N 1.600 110.393 108.800 -0.013 0.000 2.684 13 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.342 13 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.342 13 G C 0.983 175.884 174.900 0.002 0.000 1.316 13 G CA 0.762 45.857 45.100 -0.009 0.000 0.994 13 G HN 0.503 nan 8.290 nan 0.000 0.541 14 I N 1.982 122.562 120.570 0.018 0.000 2.163 14 I HA -0.129 4.040 4.170 -0.001 0.000 0.243 14 I C 3.201 179.318 176.117 -0.001 0.000 1.085 14 I CA 2.363 63.670 61.300 0.013 0.000 1.347 14 I CB -2.094 35.927 38.000 0.034 0.000 1.044 14 I HN 0.630 nan 8.210 nan 0.000 0.408 15 G N 0.648 109.451 108.800 0.006 0.000 2.440 15 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.218 15 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.218 15 G C 1.907 176.807 174.900 -0.000 0.000 1.154 15 G CA 0.896 45.996 45.100 -0.000 0.000 0.767 15 G HN 0.332 nan 8.290 nan 0.000 0.552 16 R N 0.600 121.100 120.500 0.001 0.000 2.081 16 R HA 0.020 4.360 4.340 -0.001 0.000 0.235 16 R C 2.811 179.111 176.300 -0.000 0.000 1.131 16 R CA 1.541 57.642 56.100 0.002 0.000 0.960 16 R CB -0.409 29.891 30.300 -0.001 0.000 0.856 16 R HN 0.284 nan 8.270 nan 0.000 0.436 17 A N 0.728 123.542 122.820 -0.010 0.000 1.930 17 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 17 A C 1.960 179.519 177.584 -0.042 0.000 1.175 17 A CA 1.144 53.168 52.037 -0.022 0.000 0.627 17 A CB -0.324 18.660 19.000 -0.026 0.000 0.815 17 A HN 0.283 nan 8.150 nan 0.000 0.443 18 I N 0.185 120.726 120.570 -0.049 0.000 2.252 18 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 18 I C 2.875 179.016 176.117 0.040 0.000 1.102 18 I CA 1.065 62.314 61.300 -0.086 0.000 1.385 18 I CB -0.866 37.087 38.000 -0.078 0.000 1.064 18 I HN 0.306 nan 8.210 nan 0.000 0.414 19 A N 0.022 122.889 122.820 0.079 0.000 1.883 19 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 19 A C 2.298 179.949 177.584 0.111 0.000 1.186 19 A CA 1.791 53.900 52.037 0.120 0.000 0.624 19 A CB -1.111 17.919 19.000 0.050 0.000 0.822 19 A HN 0.365 nan 8.150 nan 0.000 0.444 20 L N -0.272 120.983 121.223 0.053 0.000 2.046 20 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 20 L C 2.328 179.225 176.870 0.046 0.000 1.077 20 L CA 2.646 57.513 54.840 0.044 0.000 0.747 20 L CB -0.610 41.461 42.059 0.020 0.000 0.896 20 L HN 0.519 nan 8.230 nan 0.000 0.432 21 E N -1.054 119.142 120.200 -0.006 0.000 2.110 21 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 21 E C 2.007 178.596 176.600 -0.018 0.000 0.988 21 E CA 1.424 57.786 56.400 -0.063 0.000 0.804 21 E CB -0.368 29.222 29.700 -0.183 0.000 0.745 21 E HN 0.450 nan 8.360 nan 0.000 0.458 22 F N 0.338 120.299 119.950 0.018 0.000 2.146 22 F HA -0.009 4.517 4.527 -0.001 0.000 0.298 22 F C 2.303 178.191 175.800 0.148 0.000 1.096 22 F CA 1.181 59.236 58.000 0.093 0.000 1.275 22 F CB -0.921 38.099 39.000 0.034 0.000 1.008 22 F HN 0.143 nan 8.300 nan 0.000 0.480 23 A N 0.062 123.041 122.820 0.265 0.000 1.902 23 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 23 A C 2.312 179.995 177.584 0.164 0.000 1.181 23 A CA 1.716 53.848 52.037 0.159 0.000 0.623 23 A CB -0.641 18.415 19.000 0.093 0.000 0.818 23 A HN 0.328 nan 8.150 nan 0.000 0.443 24 R N -0.609 119.979 120.500 0.147 0.000 2.115 24 R HA 0.015 4.354 4.340 -0.001 0.000 0.230 24 R C 2.371 178.806 176.300 0.226 0.000 1.111 24 R CA 1.001 57.190 56.100 0.149 0.000 0.976 24 R CB -0.398 29.960 30.300 0.098 0.000 0.870 24 R HN 0.505 nan 8.270 nan 0.000 0.445 25 A N 1.234 124.196 122.820 0.238 0.000 2.015 25 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 25 A C 2.296 180.174 177.584 0.490 0.000 1.163 25 A CA 1.440 53.654 52.037 0.295 0.000 0.646 25 A CB -0.486 18.657 19.000 0.238 0.000 0.806 25 A HN 0.369 nan 8.150 nan 0.000 0.448 26 A N -0.321 122.802 122.820 0.505 0.000 2.131 26 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 26 A C 2.142 179.901 177.584 0.291 0.000 1.158 26 A CA 1.525 53.852 52.037 0.483 0.000 0.665 26 A CB -0.515 18.609 19.000 0.207 0.000 0.795 26 A HN 0.571 nan 8.150 nan 0.000 0.460 27 R N -1.129 119.512 120.500 0.236 0.000 2.115 27 R HA -0.150 4.190 4.340 -0.001 0.000 0.230 27 R C 1.172 177.408 176.300 -0.107 0.000 1.111 27 R CA 1.685 57.809 56.100 0.041 0.000 0.976 27 R CB -0.195 30.078 30.300 -0.045 0.000 0.870 27 R HN 0.694 nan 8.270 nan 0.000 0.445 28 H N -1.752 117.264 119.070 -0.089 0.000 2.551 28 H HA 0.200 4.755 4.556 -0.001 0.000 0.271 28 H C -0.338 174.730 175.328 -0.433 0.000 0.984 28 H CA 0.259 56.142 56.048 -0.275 0.000 1.164 28 H CB 0.391 29.920 29.762 -0.389 0.000 1.437 28 H HN 0.132 nan 8.280 nan 0.000 0.550 29 H N 1.205 120.405 119.070 0.217 0.000 2.675 29 H HA 0.121 4.677 4.556 -0.001 0.000 0.258 29 H C -1.794 173.645 175.328 0.186 0.000 1.271 29 H CA -2.007 54.151 56.048 0.184 0.000 1.462 29 H CB 1.433 31.308 29.762 0.188 0.000 1.467 29 H HN 0.217 nan 8.280 nan 0.000 0.501 30 P HA -0.160 nan 4.420 nan 0.000 0.220 30 P C 0.812 178.203 177.300 0.152 0.000 1.144 30 P CA 1.214 64.395 63.100 0.135 0.000 0.800 30 P CB 0.429 32.180 31.700 0.085 0.000 0.772 31 D N -1.854 118.666 120.400 0.199 0.000 2.349 31 D HA -0.042 4.598 4.640 -0.001 0.000 0.214 31 D C -0.112 176.348 176.300 0.267 0.000 1.063 31 D CA -0.484 53.631 54.000 0.191 0.000 0.847 31 D CB -0.623 40.279 40.800 0.169 0.000 0.933 31 D HN 0.106 nan 8.370 nan 0.000 0.513 32 F N 2.118 122.127 119.950 0.099 0.000 2.313 32 F HA 0.409 4.936 4.527 -0.000 0.000 0.369 32 F C -0.614 175.218 175.800 0.053 0.000 1.109 32 F CA -1.427 56.585 58.000 0.021 0.000 1.132 32 F CB 1.259 40.260 39.000 0.002 0.000 1.291 32 F HN -0.316 nan 8.300 nan 0.000 0.496 33 E N 8.787 128.820 120.200 -0.279 0.000 2.183 33 E HA 0.391 4.741 4.350 -0.001 0.000 0.250 33 E C -2.889 173.449 176.600 -0.436 0.000 0.901 33 E CA -2.928 53.289 56.400 -0.304 0.000 0.741 33 E CB 0.880 30.533 29.700 -0.079 0.000 1.182 33 E HN 0.247 nan 8.360 nan 0.000 0.425 34 P HA 0.157 nan 4.420 nan 0.000 0.288 34 P C -0.680 176.458 177.300 -0.270 0.000 1.267 34 P CA -0.546 62.228 63.100 -0.543 0.000 0.815 34 P CB 1.554 32.821 31.700 -0.721 0.000 0.989 35 V N 5.167 124.954 119.914 -0.211 0.000 2.313 35 V HA 0.209 4.328 4.120 -0.001 0.000 0.278 35 V C 0.543 176.513 176.094 -0.206 0.000 1.017 35 V CA -0.545 61.660 62.300 -0.159 0.000 0.823 35 V CB 0.841 32.575 31.823 -0.148 0.000 1.010 35 V HN 0.400 nan 8.190 nan 0.000 0.443 36 L N 5.906 127.038 121.223 -0.152 0.000 2.295 36 L HA 0.377 4.717 4.340 -0.001 0.000 0.288 36 L C -0.177 176.635 176.870 -0.096 0.000 1.079 36 L CA -0.391 54.359 54.840 -0.149 0.000 0.830 36 L CB 1.086 43.087 42.059 -0.098 0.000 1.200 36 L HN 0.351 nan 8.230 nan 0.000 0.438 37 V N 5.850 125.690 119.914 -0.122 0.000 2.389 37 V HA 0.244 4.364 4.120 -0.001 0.000 0.264 37 V C 0.370 176.440 176.094 -0.041 0.000 1.049 37 V CA -0.210 62.064 62.300 -0.043 0.000 0.932 37 V CB 0.896 32.694 31.823 -0.041 0.000 1.011 37 V HN 0.510 nan 8.190 nan 0.000 0.475 38 L N 4.459 125.671 121.223 -0.018 0.000 2.295 38 L HA 0.675 5.015 4.340 -0.001 0.000 0.285 38 L C 0.193 177.052 176.870 -0.019 0.000 1.035 38 L CA 0.123 54.951 54.840 -0.021 0.000 0.806 38 L CB 1.696 43.747 42.059 -0.013 0.000 1.214 38 L HN 0.635 nan 8.230 nan 0.000 0.426 39 S N 1.551 117.239 115.700 -0.020 0.000 2.549 39 S HA 0.896 5.365 4.470 -0.001 0.000 0.280 39 S C -0.762 173.830 174.600 -0.013 0.000 1.109 39 S CA -0.203 57.985 58.200 -0.020 0.000 0.905 39 S CB 1.819 65.007 63.200 -0.020 0.000 1.081 39 S HN 0.840 nan 8.310 nan 0.000 0.477 40 S N 3.044 118.737 115.700 -0.011 0.000 2.660 40 S HA 0.435 4.905 4.470 -0.001 0.000 0.264 40 S C -0.207 174.393 174.600 -0.001 0.000 1.131 40 S CA -0.901 57.297 58.200 -0.002 0.000 0.846 40 S CB 0.586 63.786 63.200 0.001 0.000 1.151 40 S HN 0.679 nan 8.310 nan 0.000 0.486 41 R N -0.002 120.503 120.500 0.008 0.000 2.276 41 R HA 0.226 4.565 4.340 -0.001 0.000 0.196 41 R C -0.186 176.120 176.300 0.011 0.000 0.961 41 R CA 0.826 56.933 56.100 0.012 0.000 1.024 41 R CB -0.017 30.298 30.300 0.026 0.000 0.940 41 R HN 0.668 nan 8.270 nan 0.000 0.480 42 T N 0.267 114.826 114.554 0.008 0.000 2.842 42 T HA 0.321 4.671 4.350 -0.001 0.000 0.308 42 T C 0.816 175.516 174.700 0.001 0.000 1.041 42 T CA -0.396 61.708 62.100 0.006 0.000 0.964 42 T CB 1.752 70.626 68.868 0.010 0.000 0.972 42 T HN 0.098 nan 8.240 nan 0.000 0.460 43 A N 3.173 125.992 122.820 -0.002 0.000 1.948 43 A HA 0.001 4.320 4.320 -0.001 0.000 0.220 43 A C 2.496 180.078 177.584 -0.003 0.000 1.177 43 A CA 1.942 53.976 52.037 -0.005 0.000 0.636 43 A CB -0.857 18.139 19.000 -0.007 0.000 0.815 43 A HN 0.894 nan 8.150 nan 0.000 0.449 44 A N -0.061 122.759 122.820 0.000 0.000 1.908 44 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 44 A C 1.774 179.359 177.584 0.002 0.000 1.181 44 A CA 1.975 54.013 52.037 0.001 0.000 0.627 44 A CB -0.572 18.429 19.000 0.003 0.000 0.818 44 A HN 0.475 nan 8.150 nan 0.000 0.445 45 D N 0.001 120.402 120.400 0.002 0.000 2.144 45 D HA -0.081 4.558 4.640 -0.001 0.000 0.200 45 D C 1.955 178.256 176.300 0.001 0.000 0.978 45 D CA 0.908 54.909 54.000 0.002 0.000 0.833 45 D CB -0.332 40.470 40.800 0.003 0.000 0.961 45 D HN 0.462 nan 8.370 nan 0.000 0.470 46 L N 0.812 122.034 121.223 -0.001 0.000 2.083 46 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 46 L C 2.287 179.157 176.870 -0.000 0.000 1.083 46 L CA 1.129 55.968 54.840 -0.003 0.000 0.752 46 L CB -0.391 41.663 42.059 -0.007 0.000 0.899 46 L HN 0.032 nan 8.230 nan 0.000 0.433 47 E N 0.201 120.401 120.200 -0.000 0.000 2.077 47 E HA -0.267 4.082 4.350 -0.001 0.000 0.193 47 E C 2.121 178.724 176.600 0.004 0.000 0.989 47 E CA 1.156 57.557 56.400 0.002 0.000 0.800 47 E CB -0.044 29.657 29.700 0.001 0.000 0.746 47 E HN 0.356 nan 8.360 nan 0.000 0.452 48 K N 0.847 121.249 120.400 0.003 0.000 2.002 48 K HA -0.193 4.127 4.320 -0.001 0.000 0.209 48 K C 2.224 178.827 176.600 0.006 0.000 1.048 48 K CA 1.217 57.506 56.287 0.005 0.000 0.930 48 K CB -0.150 32.352 32.500 0.004 0.000 0.714 48 K HN 0.024 nan 8.250 nan 0.000 0.438 49 I N 0.894 121.467 120.570 0.005 0.000 2.394 49 I HA -0.200 3.970 4.170 -0.001 0.000 0.251 49 I C 2.162 178.284 176.117 0.008 0.000 1.136 49 I CA 1.326 62.631 61.300 0.007 0.000 1.425 49 I CB -0.480 37.523 38.000 0.006 0.000 1.079 49 I HN 0.207 nan 8.210 nan 0.000 0.425 50 S N 0.108 115.812 115.700 0.006 0.000 2.359 50 S HA -0.165 4.304 4.470 -0.001 0.000 0.224 50 S C 2.098 176.703 174.600 0.009 0.000 1.035 50 S CA 1.714 59.919 58.200 0.007 0.000 1.018 50 S CB -0.475 62.729 63.200 0.007 0.000 0.876 50 S HN 0.525 nan 8.310 nan 0.000 0.448 51 L N 0.933 122.160 121.223 0.008 0.000 2.046 51 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 51 L C 2.727 179.603 176.870 0.010 0.000 1.077 51 L CA 1.660 56.505 54.840 0.008 0.000 0.747 51 L CB -0.636 41.427 42.059 0.007 0.000 0.896 51 L HN 0.411 nan 8.230 nan 0.000 0.432 52 E N -0.698 119.508 120.200 0.011 0.000 2.110 52 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 52 E C 2.302 178.913 176.600 0.017 0.000 0.988 52 E CA 1.521 57.929 56.400 0.014 0.000 0.804 52 E CB -0.154 29.554 29.700 0.013 0.000 0.745 52 E HN 0.552 nan 8.360 nan 0.000 0.458 53 C N 0.295 119.606 119.300 0.018 0.000 2.466 53 C HA -0.005 4.455 4.460 -0.001 0.000 0.278 53 C C 2.507 177.507 174.990 0.017 0.000 1.288 53 C CA 0.253 59.284 59.018 0.022 0.000 1.722 53 C CB -0.731 27.020 27.740 0.019 0.000 2.017 53 C HN 0.367 nan 8.230 nan 0.000 0.488 54 R N 0.987 121.494 120.500 0.011 0.000 2.148 54 R HA -0.050 4.289 4.340 -0.001 0.000 0.227 54 R C 2.237 178.543 176.300 0.010 0.000 1.103 54 R CA 1.308 57.413 56.100 0.008 0.000 0.983 54 R CB -0.330 29.975 30.300 0.007 0.000 0.874 54 R HN 0.532 nan 8.270 nan 0.000 0.451 55 A N 0.958 123.785 122.820 0.012 0.000 2.067 55 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 55 A C 1.443 179.036 177.584 0.015 0.000 1.158 55 A CA 1.068 53.112 52.037 0.012 0.000 0.661 55 A CB 0.031 19.038 19.000 0.012 0.000 0.801 55 A HN 0.111 nan 8.150 nan 0.000 0.452 56 E N -1.212 119.001 120.200 0.021 0.000 2.479 56 E HA 0.195 4.545 4.350 -0.001 0.000 0.193 56 E C 1.105 177.721 176.600 0.026 0.000 1.049 56 E CA 0.636 57.053 56.400 0.029 0.000 0.870 56 E CB -0.000 29.726 29.700 0.044 0.000 0.944 56 E HN 0.759 nan 8.360 nan 0.000 0.492 57 G N 0.970 109.780 108.800 0.016 0.000 2.131 57 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.223 57 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.223 57 G C 0.334 175.232 174.900 -0.002 0.000 0.990 57 G CA 0.164 45.269 45.100 0.008 0.000 0.671 57 G HN 0.478 nan 8.290 nan 0.000 0.521 58 A N -0.196 122.622 122.820 -0.003 0.000 2.306 58 A HA 0.861 5.181 4.320 -0.001 0.000 0.330 58 A C 0.361 177.930 177.584 -0.025 0.000 1.146 58 A CA -0.608 51.414 52.037 -0.026 0.000 0.827 58 A CB 0.890 19.879 19.000 -0.018 0.000 1.178 58 A HN 0.752 nan 8.150 nan 0.000 0.490 59 L N 1.725 122.923 121.223 -0.042 0.000 2.349 59 L HA 0.493 4.833 4.340 -0.001 0.000 0.275 59 L C 0.745 177.603 176.870 -0.019 0.000 1.115 59 L CA -0.177 54.651 54.840 -0.020 0.000 0.820 59 L CB 1.323 43.371 42.059 -0.018 0.000 1.135 59 L HN 0.940 nan 8.230 nan 0.000 0.445 60 T N -1.692 112.866 114.554 0.006 0.000 2.901 60 T HA 0.622 4.971 4.350 -0.001 0.000 0.293 60 T C -1.223 173.507 174.700 0.050 0.000 1.084 60 T CA -0.830 61.277 62.100 0.011 0.000 1.008 60 T CB 2.607 71.479 68.868 0.008 0.000 1.170 60 T HN 0.468 nan 8.240 nan 0.000 0.509 61 D N 1.108 121.544 120.400 0.060 0.000 2.764 61 D HA 0.375 5.015 4.640 -0.001 0.000 0.227 61 D C -0.668 175.673 176.300 0.068 0.000 1.347 61 D CA -0.207 53.861 54.000 0.114 0.000 0.953 61 D CB 1.770 42.721 40.800 0.252 0.000 1.476 61 D HN 0.874 nan 8.370 nan 0.000 0.585 62 T N 0.961 115.535 114.554 0.032 0.000 2.875 62 T HA 0.733 5.082 4.350 -0.001 0.000 0.284 62 T C -0.129 174.533 174.700 -0.062 0.000 0.995 62 T CA -0.786 61.309 62.100 -0.009 0.000 1.060 62 T CB 1.458 70.320 68.868 -0.009 0.000 0.967 62 T HN 0.315 nan 8.240 nan 0.000 0.476 63 I N 1.657 122.177 120.570 -0.083 0.000 2.571 63 I HA 0.356 4.526 4.170 -0.001 0.000 0.286 63 I C -0.551 175.517 176.117 -0.082 0.000 1.134 63 I CA -0.239 60.975 61.300 -0.144 0.000 1.052 63 I CB 2.125 39.965 38.000 -0.266 0.000 1.237 63 I HN 0.846 nan 8.210 nan 0.000 0.435 64 T N 6.984 121.498 114.554 -0.067 0.000 2.794 64 T HA 0.826 5.175 4.350 -0.001 0.000 0.296 64 T C -0.220 174.459 174.700 -0.035 0.000 0.949 64 T CA -0.042 62.035 62.100 -0.038 0.000 1.101 64 T CB 0.636 69.487 68.868 -0.027 0.000 0.905 64 T HN 0.852 nan 8.240 nan 0.000 0.516 65 A N 2.833 125.640 122.820 -0.021 0.000 2.566 65 A HA 0.563 4.883 4.320 -0.001 0.000 0.297 65 A C -1.442 176.141 177.584 -0.001 0.000 1.059 65 A CA -0.865 51.164 52.037 -0.012 0.000 0.691 65 A CB 1.493 20.484 19.000 -0.015 0.000 1.282 65 A HN 0.636 nan 8.150 nan 0.000 0.401 66 D N 2.903 123.306 120.400 0.005 0.000 2.427 66 D HA 0.234 4.874 4.640 -0.001 0.000 0.226 66 D C 1.334 177.640 176.300 0.010 0.000 1.076 66 D CA -0.515 53.491 54.000 0.009 0.000 0.849 66 D CB 0.808 41.618 40.800 0.018 0.000 1.052 66 D HN 0.541 nan 8.370 nan 0.000 0.515 67 I N 1.842 122.418 120.570 0.009 0.000 3.241 67 I HA -0.109 4.060 4.170 -0.001 0.000 0.280 67 I C 1.102 177.237 176.117 0.030 0.000 1.320 67 I CA 0.679 61.993 61.300 0.023 0.000 1.413 67 I CB -1.123 36.893 38.000 0.026 0.000 1.060 67 I HN 0.198 nan 8.210 nan 0.000 0.500 68 S N 0.002 115.707 115.700 0.008 0.000 2.527 68 S HA -0.032 4.437 4.470 -0.001 0.000 0.222 68 S C 0.706 175.320 174.600 0.023 0.000 0.985 68 S CA -0.056 58.148 58.200 0.007 0.000 0.921 68 S CB -0.391 62.789 63.200 -0.033 0.000 0.772 68 S HN 0.554 nan 8.310 nan 0.000 0.529 69 D N 1.168 121.579 120.400 0.020 0.000 2.373 69 D HA 0.288 4.928 4.640 -0.001 0.000 0.227 69 D C 1.105 177.408 176.300 0.005 0.000 1.091 69 D CA -0.528 53.479 54.000 0.013 0.000 0.840 69 D CB 0.923 41.731 40.800 0.012 0.000 1.060 69 D HN -0.058 nan 8.370 nan 0.000 0.502 70 M N 2.840 122.431 119.600 -0.015 0.000 2.202 70 M HA -0.127 4.353 4.480 -0.001 0.000 0.262 70 M C 1.890 178.171 176.300 -0.032 0.000 1.063 70 M CA 0.904 56.177 55.300 -0.045 0.000 1.097 70 M CB -1.322 31.206 32.600 -0.120 0.000 1.382 70 M HN 0.541 nan 8.290 nan 0.000 0.413 71 A N 0.253 123.060 122.820 -0.022 0.000 1.933 71 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 71 A C 1.895 179.477 177.584 -0.003 0.000 1.175 71 A CA 1.966 53.995 52.037 -0.014 0.000 0.628 71 A CB -0.637 18.357 19.000 -0.010 0.000 0.814 71 A HN 0.372 nan 8.150 nan 0.000 0.444 72 D N -0.578 119.823 120.400 0.001 0.000 2.183 72 D HA -0.050 4.590 4.640 -0.001 0.000 0.203 72 D C 2.000 178.308 176.300 0.013 0.000 0.969 72 D CA 1.038 55.041 54.000 0.005 0.000 0.842 72 D CB -0.237 40.566 40.800 0.005 0.000 0.957 72 D HN 0.195 nan 8.370 nan 0.000 0.484 73 V N 0.883 120.809 119.914 0.019 0.000 2.343 73 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 73 V C 2.501 178.614 176.094 0.031 0.000 1.051 73 V CA 1.695 64.016 62.300 0.035 0.000 1.036 73 V CB -0.424 31.434 31.823 0.058 0.000 0.654 73 V HN 0.155 nan 8.190 nan 0.000 0.451 74 R N 0.353 120.863 120.500 0.017 0.000 2.073 74 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 74 R C 2.500 178.817 176.300 0.028 0.000 1.134 74 R CA 1.710 57.820 56.100 0.017 0.000 0.952 74 R CB -0.240 30.061 30.300 0.001 0.000 0.850 74 R HN 0.421 nan 8.270 nan 0.000 0.433 75 R N 0.384 120.899 120.500 0.025 0.000 2.092 75 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 75 R C 2.451 178.787 176.300 0.060 0.000 1.119 75 R CA 1.225 57.346 56.100 0.035 0.000 0.970 75 R CB -0.423 29.886 30.300 0.016 0.000 0.864 75 R HN 0.319 nan 8.270 nan 0.000 0.440 76 L N 0.493 121.745 121.223 0.048 0.000 2.017 76 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 76 L C 1.936 178.871 176.870 0.107 0.000 1.073 76 L CA 1.573 56.453 54.840 0.067 0.000 0.745 76 L CB -0.381 41.701 42.059 0.038 0.000 0.894 76 L HN 0.229 nan 8.230 nan 0.000 0.432 77 T N -1.157 113.441 114.554 0.072 0.000 2.746 77 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 77 T C 1.738 176.482 174.700 0.072 0.000 1.039 77 T CA 1.907 64.045 62.100 0.063 0.000 1.142 77 T CB -0.306 68.588 68.868 0.042 0.000 0.866 77 T HN 0.387 nan 8.240 nan 0.000 0.444 78 T N 0.576 115.173 114.554 0.072 0.000 2.720 78 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 78 T C 1.766 176.517 174.700 0.085 0.000 1.037 78 T CA 1.684 63.821 62.100 0.062 0.000 1.144 78 T CB -0.426 68.474 68.868 0.053 0.000 0.864 78 T HN 0.535 nan 8.240 nan 0.000 0.444 79 H N 1.153 120.240 119.070 0.028 0.000 2.290 79 H HA -0.053 4.503 4.556 -0.001 0.000 0.298 79 H C 2.045 177.423 175.328 0.082 0.000 1.087 79 H CA 1.555 57.626 56.048 0.039 0.000 1.291 79 H CB -0.412 29.382 29.762 0.052 0.000 1.369 79 H HN 0.163 nan 8.280 nan 0.000 0.492 80 I N -0.046 120.601 120.570 0.127 0.000 2.163 80 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 80 I C 2.540 178.709 176.117 0.087 0.000 1.085 80 I CA 0.970 62.359 61.300 0.148 0.000 1.347 80 I CB -1.201 36.868 38.000 0.115 0.000 1.044 80 I HN 0.223 nan 8.210 nan 0.000 0.408 81 V N 0.774 120.711 119.914 0.039 0.000 2.295 81 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 81 V C 2.562 178.643 176.094 -0.022 0.000 1.049 81 V CA 1.632 63.942 62.300 0.017 0.000 1.024 81 V CB -0.549 31.280 31.823 0.012 0.000 0.648 81 V HN 0.367 nan 8.190 nan 0.000 0.447 82 E N -0.033 120.131 120.200 -0.061 0.000 2.076 82 E HA -0.150 4.199 4.350 -0.001 0.000 0.190 82 E C 2.347 178.825 176.600 -0.202 0.000 0.979 82 E CA 0.890 57.229 56.400 -0.102 0.000 0.807 82 E CB -0.214 29.439 29.700 -0.079 0.000 0.761 82 E HN 0.381 nan 8.360 nan 0.000 0.454 83 R N -0.441 119.840 120.500 -0.366 0.000 2.093 83 R HA -0.047 4.292 4.340 -0.001 0.000 0.224 83 R C 1.318 177.148 176.300 -0.783 0.000 1.101 83 R CA 1.284 56.981 56.100 -0.671 0.000 0.979 83 R CB -0.042 29.595 30.300 -1.104 0.000 0.877 83 R HN 0.203 nan 8.270 nan 0.000 0.441 84 Y N -3.059 117.169 120.300 -0.120 0.000 2.585 84 Y HA 0.348 4.898 4.550 -0.001 0.000 0.272 84 Y C 1.461 177.359 175.900 -0.003 0.000 1.119 84 Y CA 0.009 58.078 58.100 -0.051 0.000 1.255 84 Y CB 0.308 38.750 38.460 -0.030 0.000 1.284 84 Y HN 0.143 nan 8.280 nan 0.000 0.499 85 G N 0.583 109.458 108.800 0.125 0.000 2.187 85 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.261 85 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.261 85 G C -0.194 174.803 174.900 0.160 0.000 1.000 85 G CA 1.266 46.422 45.100 0.093 0.000 0.718 85 G HN 0.630 nan 8.290 nan 0.000 0.519 86 H N -1.874 117.232 119.070 0.061 0.000 3.112 86 H HA 0.612 5.167 4.556 -0.001 0.000 0.347 86 H C -1.528 173.801 175.328 0.001 0.000 1.188 86 H CA -0.738 55.324 56.048 0.023 0.000 1.240 86 H CB 1.505 31.279 29.762 0.019 0.000 1.920 86 H HN 0.574 nan 8.280 nan 0.000 0.535 87 I N 3.892 124.221 120.570 -0.401 0.000 2.512 87 I HA 0.270 4.440 4.170 -0.001 0.000 0.287 87 I C -0.530 175.419 176.117 -0.280 0.000 1.069 87 I CA -0.123 61.039 61.300 -0.230 0.000 1.056 87 I CB 1.876 39.792 38.000 -0.139 0.000 1.229 87 I HN 0.820 nan 8.210 nan 0.000 0.429 88 D N 4.572 124.923 120.400 -0.081 0.000 2.301 88 D HA 0.116 4.755 4.640 -0.001 0.000 0.206 88 D C -0.077 176.318 176.300 0.159 0.000 0.979 88 D CA 0.715 54.760 54.000 0.075 0.000 0.874 88 D CB 0.640 41.577 40.800 0.228 0.000 0.968 88 D HN 0.405 nan 8.370 nan 0.000 0.510 89 C N 1.199 120.511 119.300 0.020 0.000 2.811 89 C HA 0.583 5.043 4.460 -0.001 0.000 0.352 89 C C -1.855 173.100 174.990 -0.058 0.000 1.098 89 C CA -0.901 58.125 59.018 0.014 0.000 1.295 89 C CB 0.583 28.169 27.740 -0.257 0.000 1.758 89 C HN 0.148 nan 8.230 nan 0.000 0.488 90 L N 6.592 127.821 121.223 0.010 0.000 2.349 90 L HA 0.801 5.140 4.340 -0.001 0.000 0.278 90 L C -0.982 175.877 176.870 -0.018 0.000 0.996 90 L CA -0.091 54.722 54.840 -0.044 0.000 0.825 90 L CB 1.815 43.835 42.059 -0.065 0.000 1.243 90 L HN 0.517 nan 8.230 nan 0.000 0.412 91 V N 5.366 125.249 119.914 -0.052 0.000 2.293 91 V HA 0.390 4.509 4.120 -0.001 0.000 0.275 91 V C 0.016 176.066 176.094 -0.073 0.000 1.021 91 V CA -0.626 61.656 62.300 -0.029 0.000 0.815 91 V CB 0.794 32.578 31.823 -0.065 0.000 1.025 91 V HN 0.704 nan 8.190 nan 0.000 0.448 92 N N 3.914 122.527 118.700 -0.145 0.000 2.739 92 N HA 0.049 4.789 4.740 -0.001 0.000 0.266 92 N C 0.940 176.438 175.510 -0.019 0.000 1.168 92 N CA 0.183 53.155 53.050 -0.131 0.000 1.055 92 N CB 0.395 38.708 38.487 -0.289 0.000 1.393 92 N HN 0.749 nan 8.380 nan 0.000 0.514 93 N N 0.943 119.641 118.700 -0.003 0.000 2.454 93 N HA 0.043 4.782 4.740 -0.001 0.000 0.177 93 N C 0.238 175.768 175.510 0.033 0.000 1.049 93 N CA -0.149 52.917 53.050 0.027 0.000 0.887 93 N CB 0.239 38.733 38.487 0.013 0.000 1.095 93 N HN 0.313 nan 8.380 nan 0.000 0.446 94 A N -0.135 122.695 122.820 0.017 0.000 2.584 94 A HA 0.480 4.799 4.320 -0.001 0.000 0.239 94 A C 0.572 178.169 177.584 0.022 0.000 1.043 94 A CA 0.783 52.830 52.037 0.016 0.000 0.756 94 A CB -0.666 18.335 19.000 0.003 0.000 0.963 94 A HN 0.485 nan 8.150 nan 0.000 0.511 95 G N -0.038 108.777 108.800 0.025 0.000 2.579 95 G HA2 0.665 4.624 3.960 -0.001 0.000 0.292 95 G HA3 0.665 4.624 3.960 -0.001 0.000 0.292 95 G C -0.899 174.023 174.900 0.037 0.000 1.484 95 G CA 0.143 45.261 45.100 0.030 0.000 0.813 95 G HN 2.041 nan 8.290 nan 0.000 0.515 96 V N -1.808 118.120 119.914 0.023 0.000 3.102 96 V HA 1.061 5.180 4.120 -0.001 0.000 0.312 96 V C 0.131 176.289 176.094 0.108 0.000 1.135 96 V CA -0.463 61.863 62.300 0.044 0.000 1.022 96 V CB 1.787 33.562 31.823 -0.080 0.000 1.056 96 V HN 1.884 nan 8.190 nan 0.000 0.436 97 G N 1.417 110.252 108.800 0.058 0.000 2.719 97 G HA2 0.708 4.668 3.960 -0.001 0.000 0.298 97 G HA3 0.708 4.668 3.960 -0.001 0.000 0.298 97 G C -1.269 173.448 174.900 -0.304 0.000 1.433 97 G CA -0.874 44.103 45.100 -0.206 0.000 1.034 97 G HN 0.602 nan 8.290 nan 0.000 0.517 98 R N 1.565 121.706 120.500 -0.598 0.000 2.451 98 R HA 0.490 4.830 4.340 -0.001 0.000 0.307 98 R C -1.412 174.516 176.300 -0.620 0.000 0.965 98 R CA -0.588 55.304 56.100 -0.347 0.000 0.865 98 R CB 1.371 31.608 30.300 -0.106 0.000 1.174 98 R HN 0.428 nan 8.270 nan 0.000 0.455 99 F N -0.006 119.902 119.950 -0.071 0.000 2.556 99 F HA 0.839 5.365 4.527 -0.001 0.000 0.327 99 F C 0.955 176.728 175.800 -0.046 0.000 1.059 99 F CA -0.691 57.279 58.000 -0.049 0.000 0.953 99 F CB 2.524 41.467 39.000 -0.095 0.000 1.227 99 F HN 0.609 nan 8.300 nan 0.000 0.478 100 G N -0.212 108.652 108.800 0.106 0.000 2.339 100 G HA2 0.517 4.477 3.960 -0.001 0.000 0.302 100 G HA3 0.517 4.477 3.960 -0.001 0.000 0.302 100 G C -1.762 172.882 174.900 -0.427 0.000 1.425 100 G CA -0.482 44.500 45.100 -0.196 0.000 0.899 100 G HN 0.858 nan 8.290 nan 0.000 0.619 101 A N -0.093 122.333 122.820 -0.657 0.000 2.520 101 A HA 0.485 4.804 4.320 -0.001 0.000 0.235 101 A C 1.836 179.347 177.584 -0.122 0.000 1.065 101 A CA 0.698 52.505 52.037 -0.383 0.000 0.764 101 A CB 0.350 19.219 19.000 -0.218 0.000 1.002 101 A HN 2.019 nan 8.150 nan 0.000 0.502 102 L N 2.964 124.173 121.223 -0.024 0.000 2.010 102 L HA -0.257 4.083 4.340 -0.001 0.000 0.219 102 L C 2.664 179.530 176.870 -0.007 0.000 1.077 102 L CA 3.312 58.156 54.840 0.006 0.000 0.773 102 L CB -0.800 41.275 42.059 0.027 0.000 0.892 102 L HN 0.909 nan 8.230 nan 0.000 0.436 103 S N -2.169 113.523 115.700 -0.013 0.000 2.474 103 S HA -0.113 4.357 4.470 -0.001 0.000 0.235 103 S C 1.468 176.056 174.600 -0.019 0.000 0.997 103 S CA 0.999 59.192 58.200 -0.012 0.000 0.949 103 S CB -0.617 62.578 63.200 -0.008 0.000 0.766 103 S HN 0.590 nan 8.310 nan 0.000 0.517 104 D N 0.985 121.364 120.400 -0.035 0.000 2.354 104 D HA 0.259 4.899 4.640 -0.001 0.000 0.209 104 D C 0.374 176.659 176.300 -0.024 0.000 1.015 104 D CA 0.040 54.020 54.000 -0.034 0.000 0.867 104 D CB 0.016 40.783 40.800 -0.055 0.000 0.933 104 D HN 0.412 nan 8.370 nan 0.000 0.520 105 L N 1.505 122.718 121.223 -0.016 0.000 2.426 105 L HA 0.120 4.460 4.340 -0.001 0.000 0.271 105 L C 1.234 178.115 176.870 0.018 0.000 1.169 105 L CA 0.064 54.907 54.840 0.005 0.000 0.836 105 L CB 0.786 42.858 42.059 0.022 0.000 1.112 105 L HN -0.029 nan 8.230 nan 0.000 0.465 106 T N -2.192 112.381 114.554 0.031 0.000 2.937 106 T HA 0.196 4.546 4.350 -0.001 0.000 0.283 106 T C 0.733 175.476 174.700 0.072 0.000 1.012 106 T CA -0.760 61.361 62.100 0.034 0.000 0.997 106 T CB 1.650 70.530 68.868 0.020 0.000 1.136 106 T HN 0.688 nan 8.240 nan 0.000 0.551 107 E N -0.338 119.891 120.200 0.049 0.000 2.150 107 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 107 E C 1.849 178.534 176.600 0.141 0.000 0.985 107 E CA 0.820 57.260 56.400 0.067 0.000 0.814 107 E CB 0.034 29.742 29.700 0.013 0.000 0.752 107 E HN 0.731 nan 8.360 nan 0.000 0.466 108 E N 0.794 121.052 120.200 0.096 0.000 2.107 108 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 108 E C 1.412 178.092 176.600 0.133 0.000 0.982 108 E CA 0.968 57.428 56.400 0.101 0.000 0.809 108 E CB 0.015 29.739 29.700 0.040 0.000 0.756 108 E HN 0.292 nan 8.360 nan 0.000 0.459 109 D N -0.003 120.463 120.400 0.109 0.000 2.117 109 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 109 D C 1.769 178.152 176.300 0.139 0.000 0.987 109 D CA 0.777 54.838 54.000 0.102 0.000 0.829 109 D CB -0.470 40.365 40.800 0.058 0.000 0.961 109 D HN 0.201 nan 8.370 nan 0.000 0.460 110 F N 2.066 122.035 119.950 0.032 0.000 2.051 110 F HA -0.185 4.342 4.527 -0.001 0.000 0.296 110 F C 1.928 177.752 175.800 0.039 0.000 1.122 110 F CA 1.467 59.481 58.000 0.023 0.000 1.201 110 F CB -0.091 38.913 39.000 0.008 0.000 0.978 110 F HN -0.206 nan 8.300 nan 0.000 0.472 111 D N -0.743 119.850 120.400 0.321 0.000 2.104 111 D HA -0.255 4.384 4.640 -0.001 0.000 0.194 111 D C 2.046 178.401 176.300 0.092 0.000 0.994 111 D CA 1.690 55.813 54.000 0.206 0.000 0.830 111 D CB -0.959 39.969 40.800 0.214 0.000 0.959 111 D HN 0.405 nan 8.370 nan 0.000 0.452 112 Y N 1.812 122.114 120.300 0.003 0.000 2.128 112 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 112 Y C 2.407 178.274 175.900 -0.055 0.000 1.154 112 Y CA 1.841 59.930 58.100 -0.017 0.000 1.149 112 Y CB -0.540 37.912 38.460 -0.013 0.000 0.976 112 Y HN -0.095 nan 8.280 nan 0.000 0.505 113 T N 0.543 115.042 114.554 -0.092 0.000 2.737 113 T HA -0.165 4.184 4.350 -0.001 0.000 0.265 113 T C 1.876 176.422 174.700 -0.256 0.000 1.038 113 T CA 1.774 63.752 62.100 -0.202 0.000 1.144 113 T CB -0.209 68.556 68.868 -0.173 0.000 0.866 113 T HN 0.219 nan 8.240 nan 0.000 0.434 114 M N 1.579 120.989 119.600 -0.316 0.000 2.175 114 M HA 0.036 4.516 4.480 -0.001 0.000 0.264 114 M C 1.907 178.124 176.300 -0.139 0.000 1.063 114 M CA 1.026 56.159 55.300 -0.280 0.000 1.119 114 M CB -1.610 30.742 32.600 -0.413 0.000 1.377 114 M HN 0.325 nan 8.290 nan 0.000 0.415 115 N N -0.577 118.057 118.700 -0.110 0.000 2.205 115 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 115 N C 1.356 176.829 175.510 -0.061 0.000 1.015 115 N CA 1.642 54.663 53.050 -0.048 0.000 0.862 115 N CB 0.096 38.564 38.487 -0.032 0.000 0.986 115 N HN 0.357 nan 8.380 nan 0.000 0.429 116 T N -0.202 114.264 114.554 -0.146 0.000 2.980 116 T HA 0.066 4.415 4.350 -0.001 0.000 0.239 116 T C 1.395 176.055 174.700 -0.066 0.000 1.011 116 T CA 0.432 62.460 62.100 -0.121 0.000 1.171 116 T CB -0.198 68.538 68.868 -0.220 0.000 0.873 116 T HN 0.244 nan 8.240 nan 0.000 0.431 117 N N 0.894 119.537 118.700 -0.096 0.000 2.166 117 N HA 0.014 4.754 4.740 -0.001 0.000 0.186 117 N C 1.623 177.117 175.510 -0.026 0.000 1.019 117 N CA 0.949 53.963 53.050 -0.059 0.000 0.856 117 N CB -0.001 38.425 38.487 -0.102 0.000 0.993 117 N HN 0.261 nan 8.380 nan 0.000 0.426 118 L N 0.048 121.248 121.223 -0.040 0.000 2.435 118 L HA 0.088 4.427 4.340 -0.001 0.000 0.195 118 L C 2.305 179.208 176.870 0.054 0.000 1.072 118 L CA 0.259 55.093 54.840 -0.011 0.000 0.833 118 L CB -0.248 41.771 42.059 -0.066 0.000 1.081 118 L HN -0.045 nan 8.230 nan 0.000 0.485 119 K N 0.697 121.140 120.400 0.073 0.000 1.984 119 K HA -0.107 4.213 4.320 -0.001 0.000 0.209 119 K C 1.974 178.755 176.600 0.302 0.000 1.046 119 K CA 1.608 58.021 56.287 0.209 0.000 0.934 119 K CB -0.371 32.252 32.500 0.205 0.000 0.717 119 K HN 0.260 nan 8.250 nan 0.000 0.438 120 G N -0.165 108.746 108.800 0.184 0.000 2.418 120 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 120 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 120 G C 1.440 176.428 174.900 0.147 0.000 1.158 120 G CA 1.455 46.656 45.100 0.168 0.000 0.771 120 G HN 0.356 nan 8.290 nan 0.000 0.545 121 T N 0.744 115.366 114.554 0.113 0.000 2.684 121 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 121 T C 1.921 176.688 174.700 0.111 0.000 1.036 121 T CA 1.264 63.430 62.100 0.110 0.000 1.148 121 T CB -0.302 68.647 68.868 0.134 0.000 0.863 121 T HN 0.245 nan 8.240 nan 0.000 0.436 122 F N 1.253 121.171 119.950 -0.053 0.000 2.075 122 F HA -0.052 4.474 4.527 -0.001 0.000 0.297 122 F C 1.717 177.355 175.800 -0.269 0.000 1.113 122 F CA 1.178 59.050 58.000 -0.213 0.000 1.218 122 F CB -0.557 38.181 39.000 -0.436 0.000 0.984 122 F HN 0.092 nan 8.300 nan 0.000 0.472 123 F N -0.295 119.655 119.950 0.000 0.000 2.293 123 F HA -0.111 4.415 4.527 -0.000 0.000 0.300 123 F C 2.098 177.823 175.800 -0.125 0.000 1.086 123 F CA 0.928 58.862 58.000 -0.111 0.000 1.375 123 F CB -1.000 38.036 39.000 0.060 0.000 1.045 123 F HN 0.076 nan 8.300 nan 0.000 0.516 124 L N -0.337 120.923 121.223 0.061 0.000 2.072 124 L HA -0.119 4.221 4.340 -0.001 0.000 0.205 124 L C 2.234 179.077 176.870 -0.044 0.000 1.079 124 L CA 1.984 56.837 54.840 0.022 0.000 0.752 124 L CB -1.278 40.794 42.059 0.022 0.000 0.906 124 L HN 0.038 nan 8.230 nan 0.000 0.436 125 T N -0.710 113.784 114.554 -0.099 0.000 2.746 125 T HA -0.252 4.097 4.350 -0.001 0.000 0.267 125 T C 1.727 176.343 174.700 -0.140 0.000 1.039 125 T CA 1.687 63.726 62.100 -0.101 0.000 1.142 125 T CB -0.200 68.637 68.868 -0.052 0.000 0.866 125 T HN 0.489 nan 8.240 nan 0.000 0.444 126 Q N 0.688 120.277 119.800 -0.351 0.000 2.030 126 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 126 Q C 2.506 178.456 176.000 -0.084 0.000 0.986 126 Q CA 1.804 57.408 55.803 -0.331 0.000 0.843 126 Q CB -0.333 28.071 28.738 -0.557 0.000 0.904 126 Q HN 0.538 nan 8.270 nan 0.000 0.420 127 A N 0.659 123.452 122.820 -0.045 0.000 1.877 127 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 127 A C 2.059 179.643 177.584 -0.000 0.000 1.186 127 A CA 1.367 53.404 52.037 0.001 0.000 0.620 127 A CB -0.664 18.350 19.000 0.024 0.000 0.822 127 A HN 0.462 nan 8.150 nan 0.000 0.443 128 L N -2.181 119.044 121.223 0.003 0.000 2.240 128 L HA -0.034 4.306 4.340 -0.001 0.000 0.211 128 L C 2.393 179.268 176.870 0.007 0.000 1.106 128 L CA 0.856 55.694 54.840 -0.004 0.000 0.793 128 L CB -0.440 41.614 42.059 -0.008 0.000 0.927 128 L HN 0.487 nan 8.230 nan 0.000 0.446 129 F N 1.380 121.276 119.950 -0.091 0.000 2.216 129 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 129 F C 2.370 178.126 175.800 -0.074 0.000 1.085 129 F CA 0.875 58.825 58.000 -0.083 0.000 1.326 129 F CB -0.192 38.744 39.000 -0.107 0.000 1.027 129 F HN -0.003 nan 8.300 nan 0.000 0.497 130 A N 0.359 123.089 122.820 -0.150 0.000 1.908 130 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 130 A C 2.062 179.507 177.584 -0.231 0.000 1.181 130 A CA 1.928 53.844 52.037 -0.201 0.000 0.627 130 A CB -1.078 17.881 19.000 -0.069 0.000 0.818 130 A HN 0.400 nan 8.150 nan 0.000 0.445 131 L N -0.928 120.190 121.223 -0.174 0.000 2.056 131 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 131 L C 2.772 179.512 176.870 -0.216 0.000 1.078 131 L CA 1.835 56.583 54.840 -0.154 0.000 0.749 131 L CB -0.610 41.378 42.059 -0.118 0.000 0.901 131 L HN 0.381 nan 8.230 nan 0.000 0.433 132 M N -1.284 118.146 119.600 -0.283 0.000 2.175 132 M HA -0.216 4.264 4.480 -0.001 0.000 0.264 132 M C 2.259 178.353 176.300 -0.343 0.000 1.063 132 M CA 1.520 56.648 55.300 -0.288 0.000 1.119 132 M CB -0.461 32.003 32.600 -0.227 0.000 1.377 132 M HN 0.282 nan 8.290 nan 0.000 0.415 133 E N 0.806 120.661 120.200 -0.576 0.000 2.077 133 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 133 E C 2.070 178.573 176.600 -0.163 0.000 0.989 133 E CA 1.207 57.336 56.400 -0.451 0.000 0.800 133 E CB 0.146 29.500 29.700 -0.577 0.000 0.746 133 E HN 0.444 nan 8.360 nan 0.000 0.452 134 R N -0.057 120.355 120.500 -0.147 0.000 2.092 134 R HA -0.117 4.222 4.340 -0.001 0.000 0.231 134 R C 2.478 178.773 176.300 -0.008 0.000 1.119 134 R CA 1.507 57.573 56.100 -0.056 0.000 0.970 134 R CB -0.200 30.067 30.300 -0.056 0.000 0.864 134 R HN 0.317 nan 8.270 nan 0.000 0.440 135 Q N -0.589 119.194 119.800 -0.029 0.000 2.230 135 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 135 Q C -0.040 176.026 176.000 0.109 0.000 0.963 135 Q CA 0.825 56.647 55.803 0.031 0.000 0.866 135 Q CB -0.111 28.609 28.738 -0.030 0.000 0.931 135 Q HN 0.401 nan 8.270 nan 0.000 0.452 136 H N -0.253 118.781 119.070 -0.060 0.000 2.839 136 H HA -0.164 4.392 4.556 -0.001 0.000 0.298 136 H C -1.262 174.055 175.328 -0.018 0.000 1.224 136 H CA 0.598 56.624 56.048 -0.037 0.000 1.144 136 H CB -1.246 28.506 29.762 -0.016 0.000 1.372 136 H HN 0.302 nan 8.280 nan 0.000 0.408 137 S N -1.410 114.256 115.700 -0.056 0.000 2.552 137 S HA 0.750 5.219 4.470 -0.001 0.000 0.272 137 S C 0.004 174.581 174.600 -0.039 0.000 1.150 137 S CA -0.046 58.132 58.200 -0.038 0.000 0.849 137 S CB 1.921 65.145 63.200 0.040 0.000 1.113 137 S HN 1.389 nan 8.310 nan 0.000 0.458 138 G N 0.557 109.366 108.800 0.015 0.000 2.345 138 G HA2 0.399 4.358 3.960 -0.001 0.000 0.310 138 G HA3 0.399 4.358 3.960 -0.001 0.000 0.310 138 G C -1.869 173.127 174.900 0.159 0.000 1.476 138 G CA -0.811 44.335 45.100 0.077 0.000 0.978 138 G HN 1.269 nan 8.290 nan 0.000 0.656 139 H N -0.510 118.644 119.070 0.140 0.000 2.877 139 H HA 0.661 5.217 4.556 -0.000 0.000 0.347 139 H C -0.661 174.724 175.328 0.094 0.000 1.042 139 H CA -0.926 55.198 56.048 0.128 0.000 1.276 139 H CB 1.381 31.332 29.762 0.315 0.000 1.681 139 H HN 0.493 nan 8.280 nan 0.000 0.521 140 I N 5.446 126.183 120.570 0.278 0.000 2.406 140 I HA 0.225 4.395 4.170 -0.001 0.000 0.290 140 I C -1.019 175.076 176.117 -0.036 0.000 0.999 140 I CA -0.583 60.760 61.300 0.072 0.000 1.124 140 I CB 1.313 39.304 38.000 -0.016 0.000 1.289 140 I HN 0.387 nan 8.210 nan 0.000 0.441 141 F N 5.423 125.306 119.950 -0.111 0.000 2.443 141 F HA 0.532 5.059 4.527 -0.000 0.000 0.335 141 F C -0.399 175.271 175.800 -0.218 0.000 1.104 141 F CA -0.439 57.536 58.000 -0.043 0.000 1.013 141 F CB 1.311 40.282 39.000 -0.047 0.000 1.136 141 F HN 0.163 nan 8.300 nan 0.000 0.470 142 F N 4.074 124.141 119.950 0.195 0.000 2.477 142 F HA 0.438 4.965 4.527 -0.001 0.000 0.335 142 F C -0.384 175.487 175.800 0.118 0.000 1.130 142 F CA -0.922 57.148 58.000 0.116 0.000 0.948 142 F CB 1.225 40.256 39.000 0.052 0.000 1.154 142 F HN 0.093 nan 8.300 nan 0.000 0.439 143 I N 4.057 124.771 120.570 0.240 0.000 2.269 143 I HA 0.127 4.297 4.170 -0.001 0.000 0.293 143 I C 0.985 177.197 176.117 0.158 0.000 1.106 143 I CA -0.038 61.368 61.300 0.176 0.000 1.248 143 I CB 0.011 38.084 38.000 0.121 0.000 1.444 143 I HN 0.731 nan 8.210 nan 0.000 0.497 144 T N 2.255 116.891 114.554 0.137 0.000 2.923 144 T HA 0.434 4.784 4.350 -0.001 0.000 0.180 144 T C 0.616 175.360 174.700 0.074 0.000 0.706 144 T CA -0.031 62.113 62.100 0.073 0.000 2.161 144 T CB 0.895 69.775 68.868 0.020 0.000 2.518 144 T HN 0.505 nan 8.240 nan 0.000 0.399 145 S N -1.419 114.320 115.700 0.064 0.000 2.707 145 S HA 0.211 4.680 4.470 -0.001 0.000 0.270 145 S C 0.594 175.259 174.600 0.110 0.000 1.031 145 S CA -0.147 58.125 58.200 0.120 0.000 0.866 145 S CB 0.615 63.920 63.200 0.174 0.000 1.114 145 S HN 1.249 nan 8.310 nan 0.000 0.465 146 V N 1.187 121.204 119.914 0.172 0.000 2.913 146 V HA 0.281 4.401 4.120 -0.001 0.000 0.260 146 V C 2.148 178.402 176.094 0.267 0.000 1.098 146 V CA 1.921 64.334 62.300 0.188 0.000 1.121 146 V CB -1.386 30.588 31.823 0.251 0.000 0.714 146 V HN 1.217 nan 8.190 nan 0.000 0.487 147 A N 0.211 123.238 122.820 0.345 0.000 2.239 147 A HA 0.505 4.825 4.320 -0.001 0.000 0.209 147 A C 2.169 179.896 177.584 0.238 0.000 1.171 147 A CA 1.069 53.390 52.037 0.472 0.000 0.768 147 A CB -0.506 18.815 19.000 0.535 0.000 0.790 147 A HN 0.857 nan 8.150 nan 0.000 0.478 148 A N -0.678 122.115 122.820 -0.045 0.000 2.178 148 A HA 0.193 4.513 4.320 -0.001 0.000 0.211 148 A C 1.847 178.770 177.584 -1.103 0.000 1.157 148 A CA 1.672 53.480 52.037 -0.381 0.000 0.780 148 A CB -0.293 18.565 19.000 -0.235 0.000 0.828 148 A HN 0.712 nan 8.150 nan 0.000 0.476 149 T N -4.403 109.747 114.554 -0.674 0.000 3.041 149 T HA 0.318 4.668 4.350 -0.001 0.000 0.276 149 T C 0.175 174.797 174.700 -0.130 0.000 0.948 149 T CA -0.001 61.729 62.100 -0.616 0.000 0.885 149 T CB -0.024 68.677 68.868 -0.279 0.000 1.175 149 T HN 0.258 nan 8.240 nan 0.000 0.529 150 K N 0.947 121.397 120.400 0.082 0.000 2.422 150 K HA 0.779 5.099 4.320 -0.001 0.000 0.251 150 K C -1.281 175.404 176.600 0.142 0.000 0.933 150 K CA -0.783 55.559 56.287 0.093 0.000 0.798 150 K CB 2.233 34.693 32.500 -0.066 0.000 1.238 150 K HN 0.196 nan 8.250 nan 0.000 0.428 151 A N 3.014 125.811 122.820 -0.038 0.000 2.295 151 A HA 0.760 5.079 4.320 -0.001 0.000 0.318 151 A C -1.293 176.071 177.584 -0.367 0.000 1.134 151 A CA -0.497 51.526 52.037 -0.023 0.000 0.827 151 A CB 0.214 19.206 19.000 -0.012 0.000 1.136 151 A HN 0.560 nan 8.150 nan 0.000 0.493 152 F N -0.218 119.836 119.950 0.174 0.000 2.578 152 F HA 0.464 4.991 4.527 -0.001 0.000 0.311 152 F C 1.289 177.183 175.800 0.157 0.000 1.094 152 F CA -0.730 57.363 58.000 0.154 0.000 0.923 152 F CB 2.189 41.297 39.000 0.180 0.000 1.230 152 F HN 0.745 nan 8.300 nan 0.000 0.450 153 R N 0.156 120.825 120.500 0.282 0.000 2.113 153 R HA -0.187 4.152 4.340 -0.001 0.000 0.244 153 R C 0.820 177.358 176.300 0.397 0.000 1.142 153 R CA 1.936 58.190 56.100 0.257 0.000 0.953 153 R CB -0.366 30.042 30.300 0.181 0.000 0.860 153 R HN 0.705 nan 8.270 nan 0.000 0.438 154 H N -1.116 118.082 119.070 0.214 0.000 2.538 154 H HA 0.189 4.745 4.556 -0.001 0.000 0.286 154 H C 0.239 175.749 175.328 0.304 0.000 1.035 154 H CA -0.395 55.781 56.048 0.212 0.000 1.169 154 H CB 0.605 30.475 29.762 0.180 0.000 1.417 154 H HN 0.070 nan 8.280 nan 0.000 0.567 155 S N 0.071 116.037 115.700 0.444 0.000 2.624 155 S HA -0.021 4.448 4.470 -0.001 0.000 0.246 155 S C 1.781 176.544 174.600 0.272 0.000 1.072 155 S CA -0.107 58.349 58.200 0.427 0.000 1.045 155 S CB 0.460 64.032 63.200 0.621 0.000 0.851 155 S HN 0.464 nan 8.310 nan 0.000 0.480 156 S N 2.213 118.020 115.700 0.178 0.000 2.359 156 S HA -0.111 4.359 4.470 -0.001 0.000 0.224 156 S C 1.643 176.284 174.600 0.070 0.000 1.035 156 S CA 0.999 59.259 58.200 0.100 0.000 1.018 156 S CB -0.573 62.673 63.200 0.076 0.000 0.876 156 S HN 0.558 nan 8.310 nan 0.000 0.448 157 I N -0.236 120.370 120.570 0.060 0.000 2.353 157 I HA -0.059 4.111 4.170 -0.001 0.000 0.248 157 I C 2.572 178.678 176.117 -0.018 0.000 1.119 157 I CA 1.359 62.669 61.300 0.017 0.000 1.417 157 I CB -0.427 37.575 38.000 0.004 0.000 1.078 157 I HN 0.250 nan 8.210 nan 0.000 0.421 158 Y N 1.194 121.400 120.300 -0.158 0.000 2.145 158 Y HA -0.314 4.235 4.550 -0.000 0.000 0.286 158 Y C 2.705 178.616 175.900 0.019 0.000 1.145 158 Y CA 1.395 59.399 58.100 -0.159 0.000 1.148 158 Y CB -0.546 37.758 38.460 -0.261 0.000 0.981 158 Y HN 0.183 nan 8.280 nan 0.000 0.507 159 C N 0.053 119.435 119.300 0.136 0.000 2.425 159 C HA -0.210 4.250 4.460 -0.001 0.000 0.277 159 C C 2.828 177.847 174.990 0.048 0.000 1.280 159 C CA 1.302 60.413 59.018 0.155 0.000 1.744 159 C CB -1.256 26.590 27.740 0.175 0.000 1.989 159 C HN 0.606 nan 8.230 nan 0.000 0.491 160 M N 1.362 120.933 119.600 -0.049 0.000 2.108 160 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 160 M C 2.490 178.761 176.300 -0.049 0.000 1.066 160 M CA 2.280 57.540 55.300 -0.067 0.000 1.107 160 M CB -0.560 32.016 32.600 -0.041 0.000 1.356 160 M HN 0.637 nan 8.290 nan 0.000 0.406 161 S N -0.182 115.447 115.700 -0.117 0.000 2.387 161 S HA -0.063 4.407 4.470 -0.001 0.000 0.226 161 S C 1.906 176.428 174.600 -0.131 0.000 1.026 161 S CA 0.654 58.761 58.200 -0.155 0.000 0.972 161 S CB -0.126 62.943 63.200 -0.219 0.000 0.814 161 S HN 0.293 nan 8.310 nan 0.000 0.477 162 K N 0.425 120.733 120.400 -0.154 0.000 2.116 162 K HA 0.217 4.536 4.320 -0.001 0.000 0.203 162 K C 1.665 178.268 176.600 0.006 0.000 1.052 162 K CA 0.625 56.834 56.287 -0.130 0.000 0.952 162 K CB -0.714 31.638 32.500 -0.246 0.000 0.729 162 K HN 0.441 nan 8.250 nan 0.000 0.446 163 F N 1.230 121.116 119.950 -0.106 0.000 2.171 163 F HA -0.099 4.428 4.527 -0.001 0.000 0.300 163 F C 2.420 178.169 175.800 -0.085 0.000 1.090 163 F CA 1.533 59.491 58.000 -0.070 0.000 1.293 163 F CB -0.967 38.006 39.000 -0.045 0.000 1.013 163 F HN 0.140 nan 8.300 nan 0.000 0.486 164 G N -0.947 107.915 108.800 0.103 0.000 2.418 164 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 164 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 164 G C 1.543 176.415 174.900 -0.046 0.000 1.158 164 G CA 0.591 45.695 45.100 0.006 0.000 0.771 164 G HN 0.335 nan 8.290 nan 0.000 0.545 165 Q N -0.440 119.324 119.800 -0.059 0.000 2.124 165 Q HA -0.089 4.251 4.340 -0.001 0.000 0.202 165 Q C 2.621 178.517 176.000 -0.174 0.000 0.977 165 Q CA 1.090 56.839 55.803 -0.090 0.000 0.850 165 Q CB -0.169 28.540 28.738 -0.049 0.000 0.901 165 Q HN 0.464 nan 8.270 nan 0.000 0.429 166 R N 0.239 120.650 120.500 -0.149 0.000 2.096 166 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 166 R C 2.216 178.412 176.300 -0.173 0.000 1.127 166 R CA 1.320 57.309 56.100 -0.185 0.000 0.968 166 R CB -0.375 29.813 30.300 -0.186 0.000 0.861 166 R HN 0.311 nan 8.270 nan 0.000 0.440 167 G N 1.231 109.961 108.800 -0.116 0.000 2.418 167 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 167 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 167 G C 1.269 176.095 174.900 -0.124 0.000 1.158 167 G CA 0.715 45.759 45.100 -0.093 0.000 0.771 167 G HN 0.328 nan 8.290 nan 0.000 0.545 168 L N 0.825 121.954 121.223 -0.156 0.000 2.056 168 L HA 0.053 4.392 4.340 -0.001 0.000 0.207 168 L C 2.878 179.555 176.870 -0.320 0.000 1.078 168 L CA 1.354 56.095 54.840 -0.165 0.000 0.749 168 L CB -0.594 41.398 42.059 -0.111 0.000 0.901 168 L HN 0.069 nan 8.230 nan 0.000 0.433 169 V N 0.081 119.685 119.914 -0.518 0.000 2.287 169 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 169 V C 2.685 178.598 176.094 -0.301 0.000 1.053 169 V CA 1.960 63.880 62.300 -0.632 0.000 1.027 169 V CB -0.732 30.743 31.823 -0.580 0.000 0.646 169 V HN 0.471 nan 8.190 nan 0.000 0.447 170 E N -0.037 120.038 120.200 -0.208 0.000 2.150 170 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 170 E C 2.299 178.844 176.600 -0.091 0.000 0.985 170 E CA 1.660 57.984 56.400 -0.127 0.000 0.814 170 E CB -0.495 29.144 29.700 -0.101 0.000 0.752 170 E HN 0.631 nan 8.360 nan 0.000 0.466 171 T N 1.168 115.673 114.554 -0.082 0.000 2.857 171 T HA -0.049 4.301 4.350 -0.001 0.000 0.266 171 T C 1.804 176.519 174.700 0.025 0.000 1.048 171 T CA 0.725 62.819 62.100 -0.009 0.000 1.139 171 T CB -0.002 68.883 68.868 0.028 0.000 0.874 171 T HN 0.043 nan 8.240 nan 0.000 0.455 172 M N 1.303 120.857 119.600 -0.076 0.000 2.213 172 M HA 0.026 4.506 4.480 -0.001 0.000 0.263 172 M C 2.190 178.447 176.300 -0.070 0.000 1.062 172 M CA 1.249 56.469 55.300 -0.134 0.000 1.105 172 M CB -1.031 31.464 32.600 -0.176 0.000 1.385 172 M HN 0.222 nan 8.290 nan 0.000 0.417 173 R N 0.095 120.559 120.500 -0.060 0.000 2.105 173 R HA -0.091 4.249 4.340 -0.001 0.000 0.239 173 R C 2.234 178.518 176.300 -0.027 0.000 1.135 173 R CA 1.090 57.165 56.100 -0.041 0.000 0.967 173 R CB -0.540 29.727 30.300 -0.055 0.000 0.861 173 R HN 0.376 nan 8.270 nan 0.000 0.442 174 L N -0.950 120.248 121.223 -0.041 0.000 2.083 174 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 174 L C 2.015 178.813 176.870 -0.120 0.000 1.083 174 L CA 1.384 56.164 54.840 -0.101 0.000 0.752 174 L CB -0.492 41.468 42.059 -0.165 0.000 0.899 174 L HN 0.157 nan 8.230 nan 0.000 0.433 175 Y N -0.177 120.092 120.300 -0.052 0.000 2.243 175 Y HA -0.055 4.495 4.550 -0.000 0.000 0.293 175 Y C 2.679 178.663 175.900 0.139 0.000 1.124 175 Y CA 0.992 59.109 58.100 0.029 0.000 1.159 175 Y CB -0.469 37.935 38.460 -0.093 0.000 1.008 175 Y HN 0.063 nan 8.280 nan 0.000 0.527 176 A N 0.376 123.328 122.820 0.220 0.000 1.933 176 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 176 A C 2.133 179.774 177.584 0.096 0.000 1.175 176 A CA 1.658 53.826 52.037 0.218 0.000 0.628 176 A CB -0.579 18.491 19.000 0.116 0.000 0.814 176 A HN 0.400 nan 8.150 nan 0.000 0.444 177 R N -0.401 120.124 120.500 0.042 0.000 2.241 177 R HA -0.062 4.278 4.340 -0.001 0.000 0.224 177 R C 1.557 177.863 176.300 0.010 0.000 1.101 177 R CA 1.386 57.487 56.100 0.002 0.000 0.995 177 R CB -0.114 30.177 30.300 -0.014 0.000 0.870 177 R HN 0.507 nan 8.270 nan 0.000 0.463 178 K N -0.566 119.860 120.400 0.045 0.000 2.379 178 K HA 0.051 4.371 4.320 -0.001 0.000 0.194 178 K C 0.972 177.620 176.600 0.079 0.000 1.031 178 K CA 0.558 56.882 56.287 0.062 0.000 1.037 178 K CB 0.782 33.323 32.500 0.069 0.000 0.824 178 K HN 0.308 nan 8.250 nan 0.000 0.516 179 C N -0.497 118.805 119.300 0.003 0.000 2.859 179 C HA 0.360 4.820 4.460 -0.001 0.000 0.256 179 C C 0.323 174.965 174.990 -0.580 0.000 1.660 179 C CA -1.024 57.876 59.018 -0.196 0.000 1.755 179 C CB -1.507 26.225 27.740 -0.013 0.000 3.127 179 C HN 0.617 nan 8.230 nan 0.000 0.494 180 N N 0.140 118.582 118.700 -0.431 0.000 2.735 180 N HA -0.170 4.569 4.740 -0.001 0.000 0.248 180 N C -0.719 174.670 175.510 -0.202 0.000 1.083 180 N CA 0.565 53.410 53.050 -0.342 0.000 0.703 180 N CB -0.509 37.674 38.487 -0.508 0.000 1.005 180 N HN 0.586 nan 8.380 nan 0.000 0.550 181 V N 1.414 121.265 119.914 -0.104 0.000 2.483 181 V HA 0.441 4.561 4.120 -0.001 0.000 0.295 181 V C 0.572 176.625 176.094 -0.069 0.000 1.035 181 V CA -0.538 61.744 62.300 -0.029 0.000 0.896 181 V CB 1.752 33.658 31.823 0.139 0.000 0.986 181 V HN 0.140 nan 8.190 nan 0.000 0.447 182 R N 4.501 124.891 120.500 -0.183 0.000 2.368 182 R HA 0.620 4.959 4.340 -0.001 0.000 0.302 182 R C -1.198 174.943 176.300 -0.264 0.000 1.002 182 R CA -0.708 55.163 56.100 -0.382 0.000 0.929 182 R CB 1.432 31.197 30.300 -0.891 0.000 1.073 182 R HN 0.432 nan 8.270 nan 0.000 0.464 183 I N 2.423 122.902 120.570 -0.153 0.000 2.418 183 I HA 0.237 4.407 4.170 -0.001 0.000 0.287 183 I C -0.235 175.874 176.117 -0.012 0.000 1.008 183 I CA -0.379 60.925 61.300 0.007 0.000 1.104 183 I CB 1.814 39.844 38.000 0.050 0.000 1.264 183 I HN 0.541 nan 8.210 nan 0.000 0.438 184 T N 4.287 118.835 114.554 -0.010 0.000 2.792 184 T HA 0.256 4.606 4.350 -0.001 0.000 0.280 184 T C -0.498 174.291 174.700 0.147 0.000 0.990 184 T CA -0.460 61.629 62.100 -0.019 0.000 0.960 184 T CB 1.792 70.499 68.868 -0.268 0.000 0.939 184 T HN 0.385 nan 8.240 nan 0.000 0.439 185 D N 3.396 123.876 120.400 0.132 0.000 2.427 185 D HA 0.317 4.957 4.640 -0.001 0.000 0.226 185 D C -0.541 175.844 176.300 0.142 0.000 1.076 185 D CA -0.460 53.628 54.000 0.147 0.000 0.849 185 D CB 0.929 41.753 40.800 0.039 0.000 1.052 185 D HN 0.181 nan 8.370 nan 0.000 0.515 186 V N 4.743 124.772 119.914 0.192 0.000 2.406 186 V HA 0.257 4.376 4.120 -0.001 0.000 0.272 186 V C 0.203 176.370 176.094 0.121 0.000 1.043 186 V CA -0.435 61.962 62.300 0.160 0.000 0.915 186 V CB 1.173 33.108 31.823 0.187 0.000 0.988 186 V HN 0.413 nan 8.190 nan 0.000 0.466 187 Q N 7.049 126.905 119.800 0.093 0.000 2.607 187 Q HA 0.362 4.701 4.340 -0.001 0.000 0.247 187 Q C -2.624 173.432 176.000 0.094 0.000 1.033 187 Q CA -1.503 54.350 55.803 0.083 0.000 0.769 187 Q CB 2.245 31.014 28.738 0.052 0.000 1.169 187 Q HN 0.531 nan 8.270 nan 0.000 0.508 188 P HA 0.272 nan 4.420 nan 0.000 0.285 188 P C -0.206 177.175 177.300 0.136 0.000 1.269 188 P CA -0.142 63.024 63.100 0.111 0.000 0.844 188 P CB 1.750 33.514 31.700 0.108 0.000 1.094 189 G N 0.473 109.347 108.800 0.122 0.000 2.630 189 G HA2 0.482 4.442 3.960 -0.001 0.000 0.223 189 G HA3 0.482 4.442 3.960 -0.001 0.000 0.223 189 G C -0.432 174.553 174.900 0.141 0.000 1.434 189 G CA -0.582 44.597 45.100 0.132 0.000 1.057 189 G HN 0.609 nan 8.290 nan 0.000 0.570 190 A N -1.113 121.778 122.820 0.119 0.000 2.545 190 A HA 0.450 4.770 4.320 -0.001 0.000 0.253 190 A C -0.249 177.343 177.584 0.013 0.000 1.074 190 A CA 0.220 52.323 52.037 0.111 0.000 0.760 190 A CB -0.214 18.718 19.000 -0.114 0.000 1.005 190 A HN 0.808 nan 8.150 nan 0.000 0.506 191 V N 3.928 123.899 119.914 0.095 0.000 2.531 191 V HA 0.168 4.288 4.120 -0.001 0.000 0.301 191 V C -0.586 175.506 176.094 -0.002 0.000 1.034 191 V CA -0.592 61.739 62.300 0.052 0.000 0.865 191 V CB 1.547 33.440 31.823 0.117 0.000 0.995 191 V HN 0.774 nan 8.190 nan 0.000 0.424 192 Y N 5.425 125.610 120.300 -0.191 0.000 2.730 192 Y HA 0.452 5.002 4.550 -0.001 0.000 0.354 192 Y C 0.661 176.551 175.900 -0.017 0.000 1.139 192 Y CA 0.268 58.251 58.100 -0.196 0.000 1.516 192 Y CB -0.010 38.345 38.460 -0.174 0.000 1.204 192 Y HN 0.877 nan 8.280 nan 0.000 0.520 193 T N 2.984 117.400 114.554 -0.230 0.000 2.812 193 T HA 0.400 4.750 4.350 -0.001 0.000 0.294 193 T C -2.319 172.294 174.700 -0.144 0.000 1.159 193 T CA -2.008 59.981 62.100 -0.186 0.000 1.008 193 T CB 1.899 70.787 68.868 0.032 0.000 1.289 193 T HN 0.130 nan 8.240 nan 0.000 0.514 194 P HA -0.009 nan 4.420 nan 0.000 0.223 194 P C 1.689 179.003 177.300 0.024 0.000 1.144 194 P CA 0.723 63.793 63.100 -0.050 0.000 0.783 194 P CB -0.064 31.615 31.700 -0.035 0.000 0.771 195 M N -2.251 117.380 119.600 0.051 0.000 2.202 195 M HA -0.184 4.296 4.480 -0.001 0.000 0.262 195 M C 1.180 177.445 176.300 -0.059 0.000 1.063 195 M CA 1.971 57.273 55.300 0.005 0.000 1.097 195 M CB -0.323 32.267 32.600 -0.016 0.000 1.382 195 M HN -0.065 nan 8.290 nan 0.000 0.413 196 W N -0.143 121.119 121.300 -0.064 0.000 2.640 196 W HA 0.266 4.925 4.660 -0.001 0.000 0.268 196 W C 1.880 178.384 176.519 -0.025 0.000 1.263 196 W CA 1.220 58.530 57.345 -0.058 0.000 1.344 196 W CB -0.573 28.869 29.460 -0.030 0.000 1.093 196 W HN 0.565 nan 8.180 nan 0.000 0.603 197 G N 0.304 109.212 108.800 0.181 0.000 4.766 197 G HA2 -0.441 3.518 3.960 -0.001 0.000 0.314 197 G HA3 -0.441 3.518 3.960 -0.001 0.000 0.314 197 G C 1.012 176.001 174.900 0.149 0.000 1.427 197 G CA 1.744 46.913 45.100 0.115 0.000 1.024 197 G HN 0.443 nan 8.290 nan 0.000 0.754 198 K N 0.070 120.565 120.400 0.157 0.000 2.410 198 K HA 0.907 5.227 4.320 -0.001 0.000 0.259 198 K C 1.238 177.955 176.600 0.194 0.000 1.099 198 K CA 2.321 58.695 56.287 0.145 0.000 0.844 198 K CB -0.875 31.691 32.500 0.110 0.000 1.096 198 K HN 2.565 nan 8.250 nan 0.000 0.504 199 V N -4.253 115.729 119.914 0.112 0.000 3.256 199 V HA 0.516 4.636 4.120 -0.001 0.000 0.292 199 V C -0.066 176.015 176.094 -0.023 0.000 1.736 199 V CA 1.093 63.416 62.300 0.038 0.000 1.009 199 V CB 0.698 32.538 31.823 0.028 0.000 1.130 199 V HN 1.582 nan 8.190 nan 0.000 0.484 200 D N -1.492 118.856 120.400 -0.087 0.000 3.137 200 D HA 0.587 5.227 4.640 -0.001 0.000 0.308 200 D C 1.105 177.344 176.300 -0.102 0.000 1.531 200 D CA 2.117 56.074 54.000 -0.072 0.000 0.899 200 D CB -0.478 40.290 40.800 -0.053 0.000 1.670 200 D HN 2.786 nan 8.370 nan 0.000 0.425 201 D N -1.506 118.804 120.400 -0.150 0.000 4.241 201 D HA -0.240 4.400 4.640 -0.001 0.000 0.223 201 D C 1.966 178.174 176.300 -0.152 0.000 1.238 201 D CA 3.846 57.754 54.000 -0.154 0.000 2.331 201 D CB -2.067 38.672 40.800 -0.101 0.000 1.209 201 D HN 1.819 nan 8.370 nan 0.000 0.407 202 E N -0.944 119.188 120.200 -0.114 0.000 2.077 202 E HA 0.141 4.491 4.350 -0.001 0.000 0.193 202 E C 2.266 178.789 176.600 -0.129 0.000 0.989 202 E CA 2.888 59.226 56.400 -0.102 0.000 0.800 202 E CB -0.531 29.125 29.700 -0.073 0.000 0.746 202 E HN 1.249 nan 8.360 nan 0.000 0.452 203 M N 0.420 119.934 119.600 -0.144 0.000 2.067 203 M HA -0.121 4.358 4.480 -0.001 0.000 0.260 203 M C 2.460 178.606 176.300 -0.258 0.000 1.069 203 M CA 2.555 57.748 55.300 -0.179 0.000 1.117 203 M CB -0.265 32.239 32.600 -0.159 0.000 1.334 203 M HN 0.416 nan 8.290 nan 0.000 0.407 204 Q N -0.592 119.015 119.800 -0.322 0.000 2.297 204 Q HA -0.137 4.203 4.340 -0.001 0.000 0.208 204 Q C 1.626 177.438 176.000 -0.315 0.000 0.981 204 Q CA 1.554 57.082 55.803 -0.458 0.000 0.876 204 Q CB -0.233 28.093 28.738 -0.686 0.000 0.921 204 Q HN 0.674 nan 8.270 nan 0.000 0.446 205 A N 0.040 122.725 122.820 -0.225 0.000 2.119 205 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 205 A C 1.428 178.931 177.584 -0.134 0.000 1.152 205 A CA 0.464 52.406 52.037 -0.159 0.000 0.708 205 A CB 0.044 18.971 19.000 -0.123 0.000 0.805 205 A HN 0.417 nan 8.150 nan 0.000 0.460 206 L N -0.619 120.512 121.223 -0.154 0.000 2.872 206 L HA 0.359 4.699 4.340 -0.001 0.000 0.245 206 L C -0.097 176.683 176.870 -0.150 0.000 1.211 206 L CA -0.156 54.608 54.840 -0.127 0.000 1.013 206 L CB -0.120 41.872 42.059 -0.113 0.000 1.326 206 L HN 0.359 nan 8.230 nan 0.000 0.525 207 M N -0.519 118.976 119.600 -0.175 0.000 2.716 207 M HA 0.471 4.950 4.480 -0.001 0.000 0.307 207 M C -0.416 175.824 176.300 -0.101 0.000 1.223 207 M CA -0.485 54.709 55.300 -0.178 0.000 0.871 207 M CB 2.708 35.143 32.600 -0.275 0.000 1.739 207 M HN -0.047 nan 8.290 nan 0.000 0.475 208 M N 1.236 120.799 119.600 -0.061 0.000 2.267 208 M HA 0.500 4.980 4.480 -0.001 0.000 0.303 208 M C -0.514 175.787 176.300 0.002 0.000 1.164 208 M CA -0.370 54.917 55.300 -0.022 0.000 1.060 208 M CB 0.892 33.492 32.600 0.001 0.000 1.455 208 M HN 0.455 nan 8.290 nan 0.000 0.483 209 M N 1.623 121.231 119.600 0.014 0.000 2.578 209 M HA 0.315 4.794 4.480 -0.001 0.000 0.321 209 M C -1.650 174.666 176.300 0.028 0.000 1.182 209 M CA -2.550 52.773 55.300 0.039 0.000 0.965 209 M CB 1.071 33.691 32.600 0.032 0.000 1.694 209 M HN 0.301 nan 8.290 nan 0.000 0.461 210 P HA -0.212 nan 4.420 nan 0.000 0.216 210 P C 0.816 178.113 177.300 -0.005 0.000 1.150 210 P CA 1.717 64.826 63.100 0.014 0.000 0.843 210 P CB -0.142 31.563 31.700 0.007 0.000 0.787 211 E N 0.379 120.575 120.200 -0.007 0.000 2.265 211 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 211 E C 1.095 177.678 176.600 -0.030 0.000 0.996 211 E CA 1.122 57.508 56.400 -0.023 0.000 0.832 211 E CB -1.055 28.636 29.700 -0.016 0.000 0.756 211 E HN 0.246 nan 8.360 nan 0.000 0.491 212 D N 1.081 121.472 120.400 -0.016 0.000 2.178 212 D HA -0.074 4.566 4.640 -0.001 0.000 0.202 212 D C 1.982 178.271 176.300 -0.018 0.000 0.974 212 D CA 0.657 54.647 54.000 -0.015 0.000 0.841 212 D CB 0.015 40.812 40.800 -0.005 0.000 0.953 212 D HN 0.249 nan 8.370 nan 0.000 0.478 213 I N 0.949 121.511 120.570 -0.014 0.000 2.400 213 I HA -0.016 4.154 4.170 -0.001 0.000 0.248 213 I C 2.438 178.521 176.117 -0.057 0.000 1.109 213 I CA 0.386 61.678 61.300 -0.014 0.000 1.425 213 I CB -1.358 36.647 38.000 0.008 0.000 1.094 213 I HN -0.128 nan 8.210 nan 0.000 0.425 214 A N 1.295 124.066 122.820 -0.082 0.000 1.933 214 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 214 A C 2.601 180.066 177.584 -0.198 0.000 1.175 214 A CA 1.953 53.898 52.037 -0.154 0.000 0.628 214 A CB -0.744 18.174 19.000 -0.135 0.000 0.814 214 A HN 0.390 nan 8.150 nan 0.000 0.444 215 A N 0.464 123.204 122.820 -0.134 0.000 1.859 215 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 215 A C 0.302 177.810 177.584 -0.127 0.000 1.198 215 A CA 2.027 53.986 52.037 -0.130 0.000 0.629 215 A CB -1.814 17.137 19.000 -0.082 0.000 0.830 215 A HN 0.460 nan 8.150 nan 0.000 0.446 216 P HA -0.070 nan 4.420 nan 0.000 0.218 216 P C 1.588 178.871 177.300 -0.028 0.000 1.149 216 P CA 1.098 64.179 63.100 -0.032 0.000 0.817 216 P CB -0.119 31.584 31.700 0.005 0.000 0.785 217 V N -0.381 119.463 119.914 -0.116 0.000 2.261 217 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 217 V C 2.448 178.323 176.094 -0.364 0.000 1.047 217 V CA 1.820 63.980 62.300 -0.234 0.000 1.015 217 V CB -1.181 30.371 31.823 -0.451 0.000 0.642 217 V HN -0.036 nan 8.190 nan 0.000 0.446 218 V N -0.522 119.076 119.914 -0.527 0.000 2.358 218 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 218 V C 2.575 178.553 176.094 -0.193 0.000 1.047 218 V CA 1.625 63.542 62.300 -0.639 0.000 1.035 218 V CB -0.666 30.700 31.823 -0.762 0.000 0.658 218 V HN 0.517 nan 8.190 nan 0.000 0.452 219 Q N -0.084 119.644 119.800 -0.120 0.000 2.124 219 Q HA -0.099 4.240 4.340 -0.001 0.000 0.202 219 Q C 2.428 178.453 176.000 0.043 0.000 0.977 219 Q CA 1.798 57.577 55.803 -0.039 0.000 0.850 219 Q CB -0.690 28.029 28.738 -0.032 0.000 0.901 219 Q HN 0.654 nan 8.270 nan 0.000 0.429 220 A N -0.119 122.782 122.820 0.135 0.000 1.933 220 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 220 A C 1.973 179.775 177.584 0.364 0.000 1.175 220 A CA 1.316 53.510 52.037 0.261 0.000 0.628 220 A CB -0.792 18.450 19.000 0.403 0.000 0.814 220 A HN 0.403 nan 8.150 nan 0.000 0.444 221 Y N 0.405 120.888 120.300 0.304 0.000 2.242 221 Y HA -0.033 4.516 4.550 -0.000 0.000 0.291 221 Y C 1.708 177.680 175.900 0.119 0.000 1.137 221 Y CA 1.490 59.779 58.100 0.316 0.000 1.181 221 Y CB -0.173 38.498 38.460 0.352 0.000 0.989 221 Y HN 0.203 nan 8.280 nan 0.000 0.527 222 L N 0.527 121.705 121.223 -0.075 0.000 2.610 222 L HA -0.063 4.277 4.340 -0.001 0.000 0.232 222 L C 0.876 177.620 176.870 -0.210 0.000 1.149 222 L CA 0.094 54.757 54.840 -0.294 0.000 0.872 222 L CB -0.482 41.358 42.059 -0.364 0.000 0.992 222 L HN 0.162 nan 8.230 nan 0.000 0.447 223 Q N 1.616 121.355 119.800 -0.101 0.000 2.421 223 Q HA 0.144 4.484 4.340 -0.001 0.000 0.255 223 Q C -1.917 174.025 176.000 -0.097 0.000 1.013 223 Q CA -1.342 54.422 55.803 -0.066 0.000 0.895 223 Q CB 0.341 29.072 28.738 -0.012 0.000 1.271 223 Q HN 0.040 nan 8.270 nan 0.000 0.460 224 P HA -0.053 nan 4.420 nan 0.000 0.269 224 P C 0.480 177.739 177.300 -0.068 0.000 1.215 224 P CA 0.209 63.270 63.100 -0.064 0.000 0.780 224 P CB 0.528 32.206 31.700 -0.037 0.000 0.898 225 S N 2.954 118.616 115.700 -0.063 0.000 2.420 225 S HA -0.248 4.221 4.470 -0.001 0.000 0.237 225 S C 1.685 176.246 174.600 -0.064 0.000 1.023 225 S CA 1.175 59.334 58.200 -0.068 0.000 0.991 225 S CB -0.912 62.262 63.200 -0.043 0.000 0.792 225 S HN 0.639 nan 8.310 nan 0.000 0.488 226 R N 0.917 121.390 120.500 -0.045 0.000 2.189 226 R HA 0.070 4.410 4.340 -0.001 0.000 0.223 226 R C -0.001 176.271 176.300 -0.046 0.000 1.092 226 R CA 1.152 57.229 56.100 -0.038 0.000 0.989 226 R CB -0.802 29.483 30.300 -0.024 0.000 0.876 226 R HN 0.272 nan 8.270 nan 0.000 0.457 227 T N 1.014 115.536 114.554 -0.053 0.000 2.807 227 T HA 0.419 4.768 4.350 -0.001 0.000 0.279 227 T C -1.349 173.309 174.700 -0.070 0.000 0.993 227 T CA -0.701 61.368 62.100 -0.050 0.000 0.970 227 T CB 2.316 71.165 68.868 -0.031 0.000 0.950 227 T HN 0.040 nan 8.240 nan 0.000 0.441 228 V N 4.467 124.336 119.914 -0.074 0.000 2.448 228 V HA 0.531 4.650 4.120 -0.001 0.000 0.295 228 V C -0.554 175.516 176.094 -0.039 0.000 1.025 228 V CA -0.623 61.618 62.300 -0.099 0.000 0.859 228 V CB 1.553 33.284 31.823 -0.153 0.000 0.988 228 V HN 0.720 nan 8.190 nan 0.000 0.431 229 V N 7.785 127.703 119.914 0.006 0.000 2.338 229 V HA 0.235 4.355 4.120 -0.001 0.000 0.255 229 V C 1.229 177.338 176.094 0.025 0.000 1.082 229 V CA 0.176 62.499 62.300 0.037 0.000 0.951 229 V CB 0.351 32.230 31.823 0.093 0.000 1.102 229 V HN 1.034 nan 8.190 nan 0.000 0.489 230 E N 3.204 123.405 120.200 0.002 0.000 2.106 230 E HA -0.051 4.298 4.350 -0.001 0.000 0.192 230 E C 0.220 176.831 176.600 0.018 0.000 0.984 230 E CA 0.855 57.252 56.400 -0.005 0.000 0.806 230 E CB 0.400 30.089 29.700 -0.020 0.000 0.750 230 E HN 0.747 nan 8.360 nan 0.000 0.458 231 E N 0.054 120.270 120.200 0.027 0.000 2.331 231 E HA 0.482 4.832 4.350 -0.001 0.000 0.275 231 E C -1.027 175.603 176.600 0.051 0.000 0.895 231 E CA -0.352 56.071 56.400 0.038 0.000 0.753 231 E CB 2.575 32.283 29.700 0.013 0.000 1.216 231 E HN -0.048 nan 8.360 nan 0.000 0.434 232 I N 3.369 123.980 120.570 0.068 0.000 2.500 232 I HA 0.397 4.567 4.170 -0.001 0.000 0.286 232 I C -0.771 175.383 176.117 0.061 0.000 1.063 232 I CA -0.530 60.810 61.300 0.067 0.000 1.062 232 I CB 1.385 39.438 38.000 0.088 0.000 1.223 232 I HN 0.343 nan 8.210 nan 0.000 0.435 233 I N 7.035 127.634 120.570 0.048 0.000 2.354 233 I HA 0.469 4.638 4.170 -0.001 0.000 0.292 233 I C -0.948 175.198 176.117 0.049 0.000 0.989 233 I CA -0.663 60.666 61.300 0.050 0.000 1.188 233 I CB 1.622 39.646 38.000 0.040 0.000 1.342 233 I HN 0.313 nan 8.210 nan 0.000 0.457 234 L N 7.182 128.440 121.223 0.057 0.000 2.386 234 L HA 0.651 4.991 4.340 -0.001 0.000 0.271 234 L C -0.265 176.639 176.870 0.057 0.000 0.993 234 L CA -0.382 54.487 54.840 0.049 0.000 0.819 234 L CB 1.951 44.037 42.059 0.044 0.000 1.294 234 L HN 0.506 nan 8.230 nan 0.000 0.414 235 R N 1.360 121.888 120.500 0.047 0.000 2.799 235 R HA 0.620 4.959 4.340 -0.001 0.000 0.270 235 R C -2.689 173.627 176.300 0.027 0.000 1.010 235 R CA -1.902 54.228 56.100 0.050 0.000 0.916 235 R CB 2.123 32.460 30.300 0.062 0.000 1.228 235 R HN 0.301 nan 8.270 nan 0.000 0.469 236 P HA 0.097 nan 4.420 nan 0.000 0.271 236 P C 0.194 177.495 177.300 0.003 0.000 1.218 236 P CA -0.031 63.066 63.100 -0.005 0.000 0.780 236 P CB 0.669 32.354 31.700 -0.025 0.000 0.901 237 T N -0.056 114.496 114.554 -0.004 0.000 2.849 237 T HA -0.136 4.213 4.350 -0.001 0.000 0.270 237 T C 1.518 176.219 174.700 0.002 0.000 1.066 237 T CA 2.010 64.109 62.100 -0.000 0.000 1.130 237 T CB -0.546 68.318 68.868 -0.006 0.000 0.864 237 T HN 0.568 nan 8.240 nan 0.000 0.481 238 S N 0.173 115.871 115.700 -0.004 0.000 2.603 238 S HA 0.443 4.913 4.470 -0.001 0.000 0.220 238 S C 1.244 175.852 174.600 0.013 0.000 0.967 238 S CA 0.064 58.264 58.200 -0.001 0.000 0.920 238 S CB -0.302 62.891 63.200 -0.013 0.000 0.773 238 S HN 0.836 nan 8.310 nan 0.000 0.529 239 G N 1.090 109.905 108.800 0.023 0.000 2.610 239 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.304 239 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.304 239 G C -1.533 173.406 174.900 0.064 0.000 1.309 239 G CA -0.550 44.580 45.100 0.049 0.000 0.906 239 G HN 0.289 nan 8.290 nan 0.000 0.521 240 D N 0.310 120.780 120.400 0.116 0.000 2.414 240 D HA 0.427 5.067 4.640 -0.001 0.000 0.242 240 D C 1.264 177.631 176.300 0.111 0.000 1.129 240 D CA 0.752 54.846 54.000 0.157 0.000 0.885 240 D CB 1.008 42.014 40.800 0.343 0.000 1.198 240 D HN 0.791 nan 8.370 nan 0.000 0.437 241 I N 0.000 120.611 120.570 0.069 0.000 2.984 241 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 241 I CA 0.000 61.321 61.300 0.034 0.000 1.566 241 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 241 I HN 0.000 nan 8.210 nan 0.000 0.494