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 2rh4_1_A DATA FIRST_RESID 5 DATA SEQUENCE DSEVALVTGA TSGIGLEIAR RLGKEGLRVF VCARGEEGLR TTLKELREAG DATA SEQUENCE VEADGRTCDV RSVPEIEALV AAVVERYGPV DVLVNNAGRP GGGATAELAD DATA SEQUENCE ELWLDVVETN LTGVFRVTKQ VLKAGGMLER GTGRIVNIAS TGGKQGVVHA DATA SEQUENCE APYSASKHGV VGFTKALGLE LARTGITVNA VCPGFVETPM AASVREHYSD DATA SEQUENCE IWEVSTEEAF DRITARVPIG RYVQPSEVAE MVAYLIGPGA AAVTAQALNV DATA SEQUENCE CGGLGNY 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.289 176.300 -0.018 0.000 2.045 5 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 5 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 6 S N -0.338 115.344 115.700 -0.029 0.000 2.572 6 S HA 0.259 4.729 4.470 -0.001 0.000 0.262 6 S C 0.323 174.895 174.600 -0.047 0.000 1.375 6 S CA -0.282 57.892 58.200 -0.044 0.000 0.996 6 S CB 0.205 63.366 63.200 -0.065 0.000 0.892 6 S HN 0.374 nan 8.310 nan 0.000 0.562 7 E N -0.593 119.577 120.200 -0.051 0.000 2.292 7 E HA 0.539 4.888 4.350 -0.001 0.000 0.258 7 E C -1.004 175.553 176.600 -0.071 0.000 1.115 7 E CA -0.973 55.399 56.400 -0.046 0.000 0.929 7 E CB 0.832 30.511 29.700 -0.035 0.000 1.161 7 E HN 0.373 nan 8.360 nan 0.000 0.453 8 V N 0.890 120.775 119.914 -0.048 0.000 2.417 8 V HA 0.576 4.695 4.120 -0.001 0.000 0.291 8 V C -0.417 175.671 176.094 -0.011 0.000 1.024 8 V CA -0.614 61.658 62.300 -0.047 0.000 0.861 8 V CB 1.244 33.074 31.823 0.012 0.000 0.985 8 V HN 0.736 nan 8.190 nan 0.000 0.436 9 A N 4.798 127.619 122.820 0.002 0.000 2.365 9 A HA 0.919 5.238 4.320 -0.001 0.000 0.318 9 A C -1.296 176.344 177.584 0.094 0.000 1.091 9 A CA -0.590 51.466 52.037 0.031 0.000 0.763 9 A CB 1.559 20.567 19.000 0.013 0.000 1.248 9 A HN 0.825 nan 8.150 nan 0.000 0.442 10 L N 2.894 124.166 121.223 0.083 0.000 2.343 10 L HA 0.695 5.034 4.340 -0.001 0.000 0.278 10 L C -1.285 175.639 176.870 0.091 0.000 0.996 10 L CA -0.281 54.631 54.840 0.120 0.000 0.831 10 L CB 1.718 43.817 42.059 0.066 0.000 1.232 10 L HN 0.389 nan 8.230 nan 0.000 0.413 11 V N 3.569 123.548 119.914 0.108 0.000 2.407 11 V HA 0.500 4.619 4.120 -0.001 0.000 0.291 11 V C 0.270 176.407 176.094 0.071 0.000 1.018 11 V CA -0.402 61.940 62.300 0.070 0.000 0.842 11 V CB 1.646 33.501 31.823 0.053 0.000 0.996 11 V HN 0.854 nan 8.190 nan 0.000 0.426 12 T N 0.750 115.336 114.554 0.052 0.000 2.889 12 T HA 0.554 4.903 4.350 -0.001 0.000 0.291 12 T C 0.943 175.662 174.700 0.032 0.000 0.995 12 T CA 0.346 62.473 62.100 0.044 0.000 1.092 12 T CB 1.335 70.221 68.868 0.029 0.000 0.954 12 T HN 1.975 nan 8.240 nan 0.000 0.506 13 G N 1.461 110.278 108.800 0.029 0.000 2.314 13 G HA2 0.051 4.011 3.960 -0.001 0.000 0.292 13 G HA3 0.051 4.011 3.960 -0.001 0.000 0.292 13 G C 0.408 175.319 174.900 0.019 0.000 1.059 13 G CA -0.144 44.969 45.100 0.020 0.000 0.982 13 G HN 1.624 nan 8.290 nan 0.000 0.505 14 A N 0.060 122.891 122.820 0.018 0.000 2.842 14 A HA 0.668 4.987 4.320 -0.001 0.000 0.298 14 A C 1.625 179.211 177.584 0.003 0.000 1.293 14 A CA 1.163 53.208 52.037 0.013 0.000 0.959 14 A CB 0.001 19.011 19.000 0.017 0.000 1.119 14 A HN 1.406 nan 8.150 nan 0.000 0.564 15 T N -3.894 110.662 114.554 0.002 0.000 3.134 15 T HA 0.454 4.804 4.350 -0.001 0.000 0.260 15 T C 0.313 175.012 174.700 -0.002 0.000 1.027 15 T CA 0.373 62.471 62.100 -0.004 0.000 0.913 15 T CB -0.085 68.779 68.868 -0.006 0.000 1.046 15 T HN 0.397 nan 8.240 nan 0.000 0.553 16 S N -1.344 114.357 115.700 0.002 0.000 2.587 16 S HA 0.584 5.054 4.470 -0.001 0.000 0.269 16 S C 0.800 175.403 174.600 0.004 0.000 1.154 16 S CA 0.213 58.414 58.200 0.002 0.000 0.824 16 S CB 0.921 64.121 63.200 0.002 0.000 1.118 16 S HN 1.048 nan 8.310 nan 0.000 0.462 17 G N 2.899 111.700 108.800 0.002 0.000 2.684 17 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.342 17 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.342 17 G C 1.041 175.947 174.900 0.010 0.000 1.316 17 G CA 1.036 46.139 45.100 0.005 0.000 0.994 17 G HN 1.025 nan 8.290 nan 0.000 0.541 18 I N 1.531 122.110 120.570 0.015 0.000 2.163 18 I HA -0.129 4.041 4.170 -0.001 0.000 0.243 18 I C 3.162 179.290 176.117 0.018 0.000 1.085 18 I CA 1.920 63.232 61.300 0.019 0.000 1.347 18 I CB -0.856 37.158 38.000 0.024 0.000 1.044 18 I HN 0.593 nan 8.210 nan 0.000 0.408 19 G N 1.033 109.844 108.800 0.017 0.000 2.446 19 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 19 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 19 G C 1.640 176.548 174.900 0.014 0.000 1.168 19 G CA 0.843 45.953 45.100 0.017 0.000 0.771 19 G HN 0.267 nan 8.290 nan 0.000 0.551 20 L N 0.694 121.923 121.223 0.010 0.000 2.017 20 L HA 0.022 4.362 4.340 -0.001 0.000 0.208 20 L C 2.564 179.438 176.870 0.007 0.000 1.073 20 L CA 2.542 57.385 54.840 0.006 0.000 0.745 20 L CB -0.712 41.348 42.059 0.002 0.000 0.894 20 L HN 0.259 nan 8.230 nan 0.000 0.432 21 E N -0.131 120.075 120.200 0.009 0.000 2.153 21 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 21 E C 2.112 178.719 176.600 0.012 0.000 0.988 21 E CA 1.658 58.064 56.400 0.010 0.000 0.811 21 E CB -0.360 29.348 29.700 0.013 0.000 0.746 21 E HN 0.646 nan 8.360 nan 0.000 0.466 22 I N -0.139 120.439 120.570 0.014 0.000 2.315 22 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 22 I C 2.254 178.379 176.117 0.013 0.000 1.117 22 I CA 0.882 62.191 61.300 0.016 0.000 1.404 22 I CB -0.336 37.675 38.000 0.019 0.000 1.071 22 I HN 0.153 nan 8.210 nan 0.000 0.419 23 A N 1.040 123.867 122.820 0.012 0.000 1.902 23 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 23 A C 2.391 179.976 177.584 0.002 0.000 1.181 23 A CA 1.315 53.358 52.037 0.009 0.000 0.623 23 A CB -0.500 18.504 19.000 0.007 0.000 0.818 23 A HN 0.307 nan 8.150 nan 0.000 0.443 24 R N -1.138 119.364 120.500 0.002 0.000 2.073 24 R HA -0.142 4.197 4.340 -0.001 0.000 0.234 24 R C 2.440 178.741 176.300 0.001 0.000 1.134 24 R CA 1.555 57.655 56.100 0.000 0.000 0.952 24 R CB -0.323 29.978 30.300 0.002 0.000 0.850 24 R HN 0.407 nan 8.270 nan 0.000 0.433 25 R N 1.518 122.021 120.500 0.005 0.000 2.073 25 R HA -0.033 4.306 4.340 -0.001 0.000 0.234 25 R C 2.127 178.429 176.300 0.003 0.000 1.134 25 R CA 1.447 57.551 56.100 0.007 0.000 0.952 25 R CB -0.793 29.514 30.300 0.013 0.000 0.850 25 R HN 0.200 nan 8.270 nan 0.000 0.433 26 L N -0.689 120.535 121.223 0.001 0.000 2.083 26 L HA -0.040 4.300 4.340 -0.001 0.000 0.209 26 L C 2.355 179.215 176.870 -0.016 0.000 1.083 26 L CA 1.538 56.375 54.840 -0.006 0.000 0.752 26 L CB -0.980 41.077 42.059 -0.004 0.000 0.899 26 L HN 0.472 nan 8.230 nan 0.000 0.433 27 G N -0.046 108.745 108.800 -0.015 0.000 2.421 27 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.216 27 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.216 27 G C 1.651 176.540 174.900 -0.018 0.000 1.171 27 G CA 0.628 45.715 45.100 -0.023 0.000 0.775 27 G HN 0.164 nan 8.290 nan 0.000 0.543 28 K N 0.430 120.824 120.400 -0.010 0.000 2.152 28 K HA -0.029 4.290 4.320 -0.001 0.000 0.206 28 K C 2.253 178.849 176.600 -0.008 0.000 1.048 28 K CA 0.825 57.108 56.287 -0.007 0.000 0.933 28 K CB 0.013 32.512 32.500 -0.002 0.000 0.721 28 K HN 0.152 nan 8.250 nan 0.000 0.447 29 E N -1.142 119.052 120.200 -0.009 0.000 2.482 29 E HA 0.023 4.372 4.350 -0.001 0.000 0.196 29 E C 1.013 177.603 176.600 -0.017 0.000 1.047 29 E CA 0.871 57.265 56.400 -0.009 0.000 0.869 29 E CB 0.371 30.067 29.700 -0.007 0.000 0.836 29 E HN 0.472 nan 8.360 nan 0.000 0.520 30 G N 0.438 109.224 108.800 -0.024 0.000 2.179 30 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 30 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 30 G C 0.150 175.020 174.900 -0.051 0.000 0.990 30 G CA 0.120 45.200 45.100 -0.033 0.000 0.646 30 G HN 0.153 nan 8.290 nan 0.000 0.517 31 L N 0.613 121.803 121.223 -0.056 0.000 2.453 31 L HA 0.564 4.903 4.340 -0.001 0.000 0.261 31 L C 1.316 178.107 176.870 -0.133 0.000 1.179 31 L CA -0.152 54.639 54.840 -0.082 0.000 0.813 31 L CB 0.433 42.456 42.059 -0.061 0.000 1.110 31 L HN 0.156 nan 8.230 nan 0.000 0.466 32 R N 0.683 121.048 120.500 -0.225 0.000 2.202 32 R HA 0.452 4.791 4.340 -0.001 0.000 0.334 32 R C -1.260 174.854 176.300 -0.311 0.000 1.036 32 R CA -0.538 55.300 56.100 -0.436 0.000 0.878 32 R CB 0.900 30.678 30.300 -0.870 0.000 1.067 32 R HN 0.308 nan 8.270 nan 0.000 0.457 33 V N 4.914 124.736 119.914 -0.153 0.000 2.394 33 V HA 0.316 4.436 4.120 -0.001 0.000 0.282 33 V C -0.513 175.688 176.094 0.179 0.000 1.031 33 V CA -0.590 61.721 62.300 0.018 0.000 0.881 33 V CB 0.974 32.801 31.823 0.008 0.000 0.982 33 V HN 0.524 nan 8.190 nan 0.000 0.451 34 F N 5.840 125.863 119.950 0.122 0.000 2.444 34 F HA 0.733 5.261 4.527 0.000 0.000 0.342 34 F C 0.019 175.866 175.800 0.078 0.000 1.121 34 F CA -0.530 57.569 58.000 0.165 0.000 0.997 34 F CB 1.713 40.836 39.000 0.204 0.000 1.130 34 F HN 0.433 nan 8.300 nan 0.000 0.454 35 V N 2.877 122.794 119.914 0.005 0.000 3.103 35 V HA 0.873 4.993 4.120 -0.001 0.000 0.318 35 V C -0.554 175.578 176.094 0.063 0.000 1.114 35 V CA -1.004 61.329 62.300 0.054 0.000 1.020 35 V CB 1.188 33.001 31.823 -0.017 0.000 1.085 35 V HN 1.099 nan 8.190 nan 0.000 0.446 36 C N 0.467 119.810 119.300 0.071 0.000 3.288 36 C HA 1.084 5.544 4.460 -0.001 0.000 0.318 36 C C -0.226 174.785 174.990 0.035 0.000 1.356 36 C CA 0.159 59.218 59.018 0.067 0.000 1.359 36 C CB 0.850 28.656 27.740 0.111 0.000 1.688 36 C HN 2.762 nan 8.230 nan 0.000 0.467 37 A N 1.524 124.360 122.820 0.026 0.000 2.490 37 A HA 0.706 5.025 4.320 -0.001 0.000 0.292 37 A C 0.058 177.650 177.584 0.014 0.000 1.047 37 A CA -0.528 51.519 52.037 0.016 0.000 0.632 37 A CB 0.334 19.339 19.000 0.008 0.000 1.323 37 A HN 0.944 nan 8.150 nan 0.000 0.448 38 R N 0.158 120.664 120.500 0.010 0.000 2.080 38 R HA 0.148 4.488 4.340 -0.001 0.000 0.222 38 R C 1.242 177.545 176.300 0.006 0.000 1.107 38 R CA 0.977 57.083 56.100 0.009 0.000 0.980 38 R CB 0.006 30.310 30.300 0.008 0.000 0.879 38 R HN 0.833 nan 8.270 nan 0.000 0.439 39 G N 0.649 109.451 108.800 0.003 0.000 2.355 39 G HA2 0.035 3.994 3.960 -0.001 0.000 0.276 39 G HA3 0.035 3.994 3.960 -0.001 0.000 0.276 39 G C 0.006 174.904 174.900 -0.003 0.000 1.198 39 G CA -0.400 44.701 45.100 0.000 0.000 0.876 39 G HN 0.189 nan 8.290 nan 0.000 0.478 40 E N 1.250 121.448 120.200 -0.004 0.000 2.051 40 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 40 E C 2.047 178.641 176.600 -0.011 0.000 0.991 40 E CA 0.893 57.288 56.400 -0.007 0.000 0.799 40 E CB 0.166 29.862 29.700 -0.006 0.000 0.748 40 E HN 0.520 nan 8.360 nan 0.000 0.449 41 E N -0.005 120.190 120.200 -0.008 0.000 2.058 41 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 41 E C 2.184 178.777 176.600 -0.011 0.000 0.997 41 E CA 1.261 57.656 56.400 -0.009 0.000 0.801 41 E CB -0.591 29.105 29.700 -0.006 0.000 0.746 41 E HN 0.357 nan 8.360 nan 0.000 0.450 42 G N 1.224 110.018 108.800 -0.009 0.000 2.422 42 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 42 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 42 G C 1.651 176.542 174.900 -0.016 0.000 1.146 42 G CA 0.839 45.933 45.100 -0.010 0.000 0.769 42 G HN 0.247 nan 8.290 nan 0.000 0.547 43 L N 1.433 122.644 121.223 -0.019 0.000 2.017 43 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 43 L C 2.920 179.766 176.870 -0.039 0.000 1.073 43 L CA 2.439 57.260 54.840 -0.031 0.000 0.745 43 L CB -0.490 41.550 42.059 -0.033 0.000 0.894 43 L HN 0.419 nan 8.230 nan 0.000 0.432 44 R N -2.204 118.277 120.500 -0.032 0.000 2.193 44 R HA -0.039 4.300 4.340 -0.001 0.000 0.213 44 R C 1.712 177.996 176.300 -0.027 0.000 1.055 44 R CA 1.433 57.514 56.100 -0.033 0.000 0.995 44 R CB -1.043 29.241 30.300 -0.026 0.000 0.893 44 R HN 0.245 nan 8.270 nan 0.000 0.459 45 T N 0.625 115.166 114.554 -0.021 0.000 2.857 45 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 45 T C 1.570 176.258 174.700 -0.019 0.000 1.048 45 T CA 1.848 63.938 62.100 -0.017 0.000 1.139 45 T CB -0.148 68.713 68.868 -0.013 0.000 0.874 45 T HN 0.372 nan 8.240 nan 0.000 0.455 46 T N 2.315 116.856 114.554 -0.023 0.000 2.770 46 T HA 0.116 4.465 4.350 -0.001 0.000 0.263 46 T C 1.996 176.678 174.700 -0.030 0.000 1.039 46 T CA 0.717 62.803 62.100 -0.024 0.000 1.142 46 T CB -0.383 68.469 68.868 -0.025 0.000 0.868 46 T HN 0.216 nan 8.240 nan 0.000 0.435 47 L N 1.025 122.222 121.223 -0.042 0.000 2.042 47 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 47 L C 2.669 179.520 176.870 -0.032 0.000 1.076 47 L CA 1.648 56.459 54.840 -0.049 0.000 0.749 47 L CB -0.532 41.485 42.059 -0.070 0.000 0.893 47 L HN 0.300 nan 8.230 nan 0.000 0.432 48 K N 0.481 120.865 120.400 -0.027 0.000 2.063 48 K HA -0.263 4.056 4.320 -0.001 0.000 0.208 48 K C 2.051 178.643 176.600 -0.014 0.000 1.048 48 K CA 1.858 58.134 56.287 -0.018 0.000 0.928 48 K CB -0.161 32.329 32.500 -0.016 0.000 0.713 48 K HN 0.282 nan 8.250 nan 0.000 0.442 49 E N 0.706 120.897 120.200 -0.015 0.000 2.051 49 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 49 E C 2.147 178.741 176.600 -0.010 0.000 0.991 49 E CA 1.336 57.729 56.400 -0.011 0.000 0.799 49 E CB -0.097 29.596 29.700 -0.011 0.000 0.748 49 E HN 0.409 nan 8.360 nan 0.000 0.449 50 L N 0.268 121.483 121.223 -0.013 0.000 2.042 50 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 50 L C 2.875 179.741 176.870 -0.008 0.000 1.076 50 L CA 1.398 56.231 54.840 -0.011 0.000 0.749 50 L CB -0.348 41.703 42.059 -0.015 0.000 0.893 50 L HN 0.078 nan 8.230 nan 0.000 0.432 51 R N -0.073 120.423 120.500 -0.008 0.000 2.096 51 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 51 R C 2.074 178.372 176.300 -0.002 0.000 1.127 51 R CA 1.206 57.304 56.100 -0.003 0.000 0.968 51 R CB -0.196 30.102 30.300 -0.003 0.000 0.861 51 R HN 0.450 nan 8.270 nan 0.000 0.440 52 E N 0.072 120.269 120.200 -0.004 0.000 2.347 52 E HA -0.080 4.270 4.350 -0.001 0.000 0.196 52 E C 1.178 177.776 176.600 -0.003 0.000 1.008 52 E CA 0.762 57.160 56.400 -0.003 0.000 0.852 52 E CB 0.167 29.865 29.700 -0.004 0.000 0.783 52 E HN 0.315 nan 8.360 nan 0.000 0.505 53 A N 0.338 123.155 122.820 -0.004 0.000 2.337 53 A HA 0.344 4.664 4.320 -0.001 0.000 0.227 53 A C 1.552 179.134 177.584 -0.003 0.000 1.259 53 A CA 0.533 52.568 52.037 -0.003 0.000 0.870 53 A CB -0.234 18.763 19.000 -0.004 0.000 0.927 53 A HN 0.271 nan 8.150 nan 0.000 0.497 54 G N -1.164 107.635 108.800 -0.002 0.000 2.155 54 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.257 54 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.257 54 G C 0.180 175.078 174.900 -0.004 0.000 0.983 54 G CA 0.299 45.398 45.100 -0.002 0.000 0.676 54 G HN 0.781 nan 8.290 nan 0.000 0.528 55 V N 0.439 120.350 119.914 -0.005 0.000 2.546 55 V HA 0.493 4.613 4.120 -0.001 0.000 0.284 55 V C 0.660 176.751 176.094 -0.004 0.000 1.050 55 V CA -0.385 61.909 62.300 -0.010 0.000 0.981 55 V CB 1.771 33.587 31.823 -0.012 0.000 0.990 55 V HN 0.413 nan 8.190 nan 0.000 0.474 56 E N 3.944 124.134 120.200 -0.016 0.000 2.003 56 E HA 0.542 4.891 4.350 -0.001 0.000 0.279 56 E C -0.249 176.359 176.600 0.013 0.000 1.132 56 E CA 0.118 56.521 56.400 0.004 0.000 0.888 56 E CB 0.410 30.087 29.700 -0.038 0.000 1.056 56 E HN 0.850 nan 8.360 nan 0.000 0.399 57 A N 3.978 126.849 122.820 0.085 0.000 2.527 57 A HA 0.780 5.100 4.320 -0.001 0.000 0.293 57 A C -1.140 176.502 177.584 0.097 0.000 1.117 57 A CA -0.731 51.366 52.037 0.100 0.000 0.723 57 A CB 1.793 20.799 19.000 0.009 0.000 1.313 57 A HN 0.591 nan 8.150 nan 0.000 0.411 58 D N -1.843 118.533 120.400 -0.039 0.000 2.639 58 D HA 0.674 5.313 4.640 -0.001 0.000 0.271 58 D C -0.527 175.229 176.300 -0.907 0.000 1.254 58 D CA 0.764 54.555 54.000 -0.348 0.000 0.810 58 D CB 2.027 42.639 40.800 -0.313 0.000 1.351 58 D HN 1.181 nan 8.370 nan 0.000 0.427 59 G N 0.116 108.329 108.800 -0.979 0.000 2.703 59 G HA2 0.641 4.600 3.960 -0.001 0.000 0.294 59 G HA3 0.641 4.600 3.960 -0.001 0.000 0.294 59 G C -1.669 172.996 174.900 -0.392 0.000 1.451 59 G CA -0.824 43.797 45.100 -0.798 0.000 0.869 59 G HN 0.544 nan 8.290 nan 0.000 0.516 60 R N -0.362 120.096 120.500 -0.070 0.000 2.626 60 R HA 0.666 5.006 4.340 -0.001 0.000 0.274 60 R C -0.002 176.339 176.300 0.068 0.000 1.031 60 R CA -0.409 55.730 56.100 0.064 0.000 0.898 60 R CB 1.472 31.883 30.300 0.186 0.000 1.222 60 R HN 0.794 nan 8.270 nan 0.000 0.455 61 T N 0.036 114.611 114.554 0.035 0.000 2.946 61 T HA 0.241 4.591 4.350 -0.001 0.000 0.311 61 T C 0.140 174.865 174.700 0.042 0.000 1.063 61 T CA -0.301 61.816 62.100 0.029 0.000 1.139 61 T CB 0.443 69.320 68.868 0.016 0.000 0.994 61 T HN 0.691 nan 8.240 nan 0.000 0.547 62 C N 3.345 122.666 119.300 0.035 0.000 3.046 62 C HA 0.430 4.889 4.460 -0.001 0.000 0.388 62 C C -1.556 173.446 174.990 0.020 0.000 1.041 62 C CA -0.850 58.186 59.018 0.031 0.000 1.241 62 C CB 1.187 28.953 27.740 0.044 0.000 1.638 62 C HN 1.076 nan 8.230 nan 0.000 0.539 63 D N 3.173 123.580 120.400 0.012 0.000 2.329 63 D HA 0.261 4.901 4.640 -0.001 0.000 0.232 63 D C 1.274 177.574 176.300 0.001 0.000 1.088 63 D CA -0.076 53.928 54.000 0.007 0.000 0.835 63 D CB 1.993 42.797 40.800 0.006 0.000 1.078 63 D HN 0.782 nan 8.370 nan 0.000 0.495 64 V N 2.656 122.569 119.914 -0.002 0.000 3.383 64 V HA -0.014 4.105 4.120 -0.001 0.000 0.272 64 V C 1.547 177.633 176.094 -0.015 0.000 1.181 64 V CA 0.884 63.177 62.300 -0.012 0.000 1.171 64 V CB -0.706 31.107 31.823 -0.016 0.000 0.800 64 V HN 0.395 nan 8.190 nan 0.000 0.515 65 R N 0.576 121.072 120.500 -0.007 0.000 2.300 65 R HA 0.261 4.600 4.340 -0.001 0.000 0.199 65 R C 0.981 177.281 176.300 0.000 0.000 0.920 65 R CA 0.606 56.704 56.100 -0.003 0.000 1.046 65 R CB 0.294 30.595 30.300 0.001 0.000 0.984 65 R HN 0.508 nan 8.270 nan 0.000 0.493 66 S N 0.220 115.918 115.700 -0.003 0.000 2.498 66 S HA 0.176 4.645 4.470 -0.001 0.000 0.324 66 S C 1.270 175.863 174.600 -0.011 0.000 1.071 66 S CA -0.701 57.497 58.200 -0.002 0.000 1.113 66 S CB 1.434 64.634 63.200 0.000 0.000 0.976 66 S HN -0.070 nan 8.310 nan 0.000 0.462 67 V N 7.412 127.320 119.914 -0.009 0.000 2.282 67 V HA -0.080 4.040 4.120 -0.001 0.000 0.249 67 V C -0.429 175.651 176.094 -0.023 0.000 1.057 67 V CA 2.009 64.297 62.300 -0.020 0.000 1.032 67 V CB -1.371 30.447 31.823 -0.009 0.000 0.645 67 V HN 0.746 nan 8.190 nan 0.000 0.447 68 P HA -0.162 nan 4.420 nan 0.000 0.217 68 P C 1.447 178.739 177.300 -0.013 0.000 1.150 68 P CA 1.455 64.547 63.100 -0.013 0.000 0.832 68 P CB 0.030 31.727 31.700 -0.006 0.000 0.787 69 E N -0.415 119.780 120.200 -0.009 0.000 2.150 69 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 69 E C 2.221 178.816 176.600 -0.009 0.000 0.985 69 E CA 0.615 57.013 56.400 -0.004 0.000 0.814 69 E CB -0.382 29.320 29.700 0.003 0.000 0.752 69 E HN 0.285 nan 8.360 nan 0.000 0.466 70 I N 1.015 121.572 120.570 -0.021 0.000 2.252 70 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 70 I C 2.636 178.726 176.117 -0.045 0.000 1.102 70 I CA 1.013 62.293 61.300 -0.034 0.000 1.385 70 I CB -0.174 37.794 38.000 -0.053 0.000 1.064 70 I HN 0.130 nan 8.210 nan 0.000 0.414 71 E N 1.509 121.682 120.200 -0.045 0.000 2.058 71 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 71 E C 2.254 178.826 176.600 -0.047 0.000 0.997 71 E CA 1.554 57.925 56.400 -0.048 0.000 0.801 71 E CB -0.053 29.624 29.700 -0.039 0.000 0.746 71 E HN 0.470 nan 8.360 nan 0.000 0.450 72 A N 0.974 123.774 122.820 -0.034 0.000 1.972 72 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 72 A C 2.126 179.686 177.584 -0.040 0.000 1.169 72 A CA 1.276 53.295 52.037 -0.030 0.000 0.635 72 A CB -0.618 18.375 19.000 -0.011 0.000 0.810 72 A HN 0.405 nan 8.150 nan 0.000 0.446 73 L N 0.027 121.231 121.223 -0.033 0.000 1.994 73 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 73 L C 2.367 179.147 176.870 -0.150 0.000 1.071 73 L CA 2.184 57.001 54.840 -0.037 0.000 0.745 73 L CB -0.661 41.401 42.059 0.005 0.000 0.892 73 L HN 0.143 nan 8.230 nan 0.000 0.431 74 V N 0.377 120.216 119.914 -0.125 0.000 2.343 74 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 74 V C 2.853 178.841 176.094 -0.176 0.000 1.051 74 V CA 1.659 63.867 62.300 -0.155 0.000 1.036 74 V CB -1.574 30.186 31.823 -0.104 0.000 0.654 74 V HN 0.638 nan 8.190 nan 0.000 0.451 75 A N 0.135 122.877 122.820 -0.130 0.000 1.908 75 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 75 A C 2.455 179.946 177.584 -0.157 0.000 1.181 75 A CA 2.344 54.312 52.037 -0.114 0.000 0.627 75 A CB -0.872 18.083 19.000 -0.075 0.000 0.818 75 A HN 0.590 nan 8.150 nan 0.000 0.445 76 A N -0.711 121.996 122.820 -0.188 0.000 1.865 76 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 76 A C 2.385 179.682 177.584 -0.478 0.000 1.191 76 A CA 1.997 53.898 52.037 -0.226 0.000 0.623 76 A CB -1.247 17.689 19.000 -0.108 0.000 0.826 76 A HN 0.956 nan 8.150 nan 0.000 0.444 77 V N -0.291 119.112 119.914 -0.851 0.000 2.343 77 V HA -0.193 3.927 4.120 -0.001 0.000 0.247 77 V C 2.387 178.274 176.094 -0.346 0.000 1.051 77 V CA 2.470 64.188 62.300 -0.970 0.000 1.036 77 V CB -0.469 30.831 31.823 -0.871 0.000 0.654 77 V HN 0.312 nan 8.190 nan 0.000 0.451 78 V N 0.406 120.178 119.914 -0.237 0.000 2.332 78 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 78 V C 2.626 178.667 176.094 -0.088 0.000 1.055 78 V CA 2.473 64.705 62.300 -0.114 0.000 1.038 78 V CB -0.768 30.999 31.823 -0.094 0.000 0.651 78 V HN 0.732 nan 8.190 nan 0.000 0.450 79 E N 0.448 120.579 120.200 -0.116 0.000 2.152 79 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 79 E C 2.174 178.719 176.600 -0.091 0.000 0.983 79 E CA 1.315 57.665 56.400 -0.083 0.000 0.818 79 E CB -0.201 29.453 29.700 -0.076 0.000 0.758 79 E HN 0.461 nan 8.360 nan 0.000 0.467 80 R N -1.414 118.993 120.500 -0.154 0.000 2.080 80 R HA 0.003 4.343 4.340 -0.001 0.000 0.222 80 R C 1.118 177.249 176.300 -0.282 0.000 1.107 80 R CA 1.532 57.478 56.100 -0.257 0.000 0.980 80 R CB -0.284 29.817 30.300 -0.333 0.000 0.879 80 R HN 0.248 nan 8.270 nan 0.000 0.439 81 Y N -1.943 118.374 120.300 0.028 0.000 2.512 81 Y HA 0.515 5.064 4.550 -0.002 0.000 0.268 81 Y C 0.835 176.734 175.900 -0.002 0.000 1.102 81 Y CA 0.214 58.331 58.100 0.029 0.000 1.261 81 Y CB 0.959 39.455 38.460 0.060 0.000 1.250 81 Y HN 0.273 nan 8.280 nan 0.000 0.506 82 G N -0.058 108.811 108.800 0.115 0.000 2.384 82 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.668 82 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.668 82 G C -2.974 171.941 174.900 0.025 0.000 1.280 82 G CA -1.431 43.699 45.100 0.051 0.000 0.992 82 G HN -0.187 nan 8.290 nan 0.000 0.512 83 P HA 0.276 nan 4.420 nan 0.000 0.264 83 P C 0.338 177.637 177.300 -0.003 0.000 1.173 83 P CA -0.224 62.872 63.100 -0.008 0.000 0.761 83 P CB 0.531 32.226 31.700 -0.007 0.000 0.794 84 V N 4.021 123.927 119.914 -0.014 0.000 2.488 84 V HA 0.029 4.149 4.120 -0.001 0.000 0.277 84 V C 1.109 177.198 176.094 -0.009 0.000 1.046 84 V CA 0.601 62.895 62.300 -0.009 0.000 0.986 84 V CB 0.788 32.600 31.823 -0.019 0.000 0.989 84 V HN 0.603 nan 8.190 nan 0.000 0.475 85 D N 2.916 123.311 120.400 -0.008 0.000 2.269 85 D HA 0.074 4.713 4.640 -0.001 0.000 0.220 85 D C 0.261 176.553 176.300 -0.013 0.000 0.962 85 D CA 1.083 55.075 54.000 -0.013 0.000 0.884 85 D CB 0.863 41.653 40.800 -0.017 0.000 1.023 85 D HN 0.371 nan 8.370 nan 0.000 0.484 86 V N 2.138 122.047 119.914 -0.008 0.000 2.444 86 V HA 0.309 4.428 4.120 -0.001 0.000 0.294 86 V C -0.715 175.383 176.094 0.007 0.000 1.022 86 V CA -0.831 61.466 62.300 -0.005 0.000 0.850 86 V CB 2.313 34.131 31.823 -0.008 0.000 0.992 86 V HN -0.007 nan 8.190 nan 0.000 0.426 87 L N 6.865 128.093 121.223 0.009 0.000 2.325 87 L HA 0.758 5.098 4.340 -0.001 0.000 0.281 87 L C -0.747 176.136 176.870 0.022 0.000 1.004 87 L CA -0.079 54.772 54.840 0.018 0.000 0.823 87 L CB 1.897 43.965 42.059 0.016 0.000 1.236 87 L HN 0.411 nan 8.230 nan 0.000 0.415 88 V N 4.910 124.840 119.914 0.027 0.000 2.326 88 V HA 0.389 4.508 4.120 -0.001 0.000 0.281 88 V C -0.174 175.937 176.094 0.027 0.000 1.015 88 V CA -0.556 61.759 62.300 0.026 0.000 0.823 88 V CB 1.161 32.999 31.823 0.025 0.000 1.009 88 V HN 0.794 nan 8.190 nan 0.000 0.436 89 N N 3.662 122.378 118.700 0.026 0.000 2.555 89 N HA 0.150 4.890 4.740 -0.001 0.000 0.244 89 N C 0.900 176.418 175.510 0.014 0.000 1.114 89 N CA -0.200 52.861 53.050 0.018 0.000 0.963 89 N CB 0.347 38.844 38.487 0.018 0.000 1.276 89 N HN 0.729 nan 8.380 nan 0.000 0.510 90 N N 1.951 120.660 118.700 0.016 0.000 2.463 90 N HA 0.110 4.849 4.740 -0.001 0.000 0.183 90 N C 0.045 175.565 175.510 0.016 0.000 1.064 90 N CA -0.179 52.881 53.050 0.017 0.000 0.879 90 N CB 0.357 38.856 38.487 0.021 0.000 1.148 90 N HN 0.435 nan 8.380 nan 0.000 0.451 91 A N 0.010 122.838 122.820 0.014 0.000 2.566 91 A HA 0.490 4.809 4.320 -0.001 0.000 0.245 91 A C 0.592 178.182 177.584 0.011 0.000 1.056 91 A CA 0.792 52.837 52.037 0.013 0.000 0.757 91 A CB -0.696 18.310 19.000 0.009 0.000 0.979 91 A HN 0.476 nan 8.150 nan 0.000 0.508 92 G N 1.612 110.425 108.800 0.023 0.000 2.576 92 G HA2 0.699 4.659 3.960 -0.001 0.000 0.290 92 G HA3 0.699 4.659 3.960 -0.001 0.000 0.290 92 G C -1.088 173.846 174.900 0.057 0.000 1.442 92 G CA -0.525 44.597 45.100 0.036 0.000 0.792 92 G HN 1.434 nan 8.290 nan 0.000 0.491 93 R N -0.149 120.403 120.500 0.087 0.000 2.707 93 R HA 0.780 5.120 4.340 -0.001 0.000 0.272 93 R C -3.035 173.342 176.300 0.130 0.000 1.011 93 R CA -1.450 54.694 56.100 0.074 0.000 0.893 93 R CB 1.967 32.287 30.300 0.033 0.000 1.233 93 R HN 0.523 nan 8.270 nan 0.000 0.464 94 P HA 0.502 nan 4.420 nan 0.000 0.279 94 P C -0.704 176.571 177.300 -0.041 0.000 1.276 94 P CA -0.574 62.425 63.100 -0.169 0.000 0.801 94 P CB 1.312 32.851 31.700 -0.269 0.000 1.127 95 G N -1.550 107.220 108.800 -0.051 0.000 2.617 95 G HA2 0.545 4.504 3.960 -0.001 0.000 0.305 95 G HA3 0.545 4.504 3.960 -0.001 0.000 0.305 95 G C -0.976 173.946 174.900 0.037 0.000 1.436 95 G CA 0.035 45.141 45.100 0.010 0.000 1.036 95 G HN 0.775 nan 8.290 nan 0.000 0.589 96 G N -0.702 108.120 108.800 0.036 0.000 2.494 96 G HA2 1.082 5.041 3.960 -0.001 0.000 0.308 96 G HA3 1.082 5.041 3.960 -0.001 0.000 0.308 96 G C 0.031 174.974 174.900 0.070 0.000 1.263 96 G CA 0.684 45.832 45.100 0.079 0.000 0.840 96 G HN 2.468 nan 8.290 nan 0.000 0.479 97 G N -1.918 106.941 108.800 0.097 0.000 2.347 97 G HA2 0.515 4.475 3.960 -0.001 0.000 0.341 97 G HA3 0.515 4.475 3.960 -0.001 0.000 0.341 97 G C -0.025 174.947 174.900 0.119 0.000 1.287 97 G CA 0.409 45.529 45.100 0.032 0.000 0.984 97 G HN 2.199 nan 8.290 nan 0.000 0.526 98 A N -0.083 122.769 122.820 0.053 0.000 2.524 98 A HA 0.545 4.865 4.320 -0.001 0.000 0.250 98 A C 1.690 179.366 177.584 0.152 0.000 1.078 98 A CA 1.480 53.616 52.037 0.166 0.000 0.761 98 A CB -0.091 18.957 19.000 0.080 0.000 1.012 98 A HN 1.544 nan 8.150 nan 0.000 0.500 99 T N 2.929 117.590 114.554 0.177 0.000 2.759 99 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 99 T C 2.123 176.870 174.700 0.079 0.000 1.042 99 T CA 2.043 64.222 62.100 0.133 0.000 1.140 99 T CB -0.216 68.722 68.868 0.118 0.000 0.864 99 T HN 0.923 nan 8.240 nan 0.000 0.455 100 A N 1.151 124.008 122.820 0.063 0.000 2.121 100 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 100 A C 2.077 179.678 177.584 0.030 0.000 1.154 100 A CA 1.010 53.066 52.037 0.032 0.000 0.679 100 A CB -0.114 18.904 19.000 0.030 0.000 0.795 100 A HN 0.332 nan 8.150 nan 0.000 0.458 101 E N -1.190 119.037 120.200 0.044 0.000 2.489 101 E HA 0.172 4.522 4.350 -0.001 0.000 0.204 101 E C -0.057 176.571 176.600 0.046 0.000 1.006 101 E CA -0.364 56.057 56.400 0.036 0.000 0.936 101 E CB -0.130 29.589 29.700 0.030 0.000 1.002 101 E HN 0.494 nan 8.360 nan 0.000 0.488 102 L N 2.150 123.414 121.223 0.068 0.000 2.559 102 L HA 0.016 4.356 4.340 -0.001 0.000 0.274 102 L C 0.209 177.131 176.870 0.087 0.000 1.205 102 L CA 0.047 54.944 54.840 0.095 0.000 0.907 102 L CB 0.421 42.572 42.059 0.154 0.000 1.153 102 L HN -0.027 nan 8.230 nan 0.000 0.490 103 A N 3.665 126.535 122.820 0.084 0.000 2.511 103 A HA 0.007 4.326 4.320 -0.001 0.000 0.242 103 A C 1.037 178.686 177.584 0.109 0.000 1.069 103 A CA 0.238 52.320 52.037 0.075 0.000 0.763 103 A CB 0.101 19.140 19.000 0.063 0.000 1.001 103 A HN 0.949 nan 8.150 nan 0.000 0.498 104 D N 0.775 121.224 120.400 0.081 0.000 2.149 104 D HA -0.204 4.436 4.640 -0.001 0.000 0.198 104 D C 1.626 178.018 176.300 0.153 0.000 0.990 104 D CA 1.998 56.057 54.000 0.097 0.000 0.839 104 D CB 0.161 40.987 40.800 0.044 0.000 0.948 104 D HN 0.730 nan 8.370 nan 0.000 0.460 105 E N -0.067 120.198 120.200 0.108 0.000 2.106 105 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 105 E C 2.083 178.748 176.600 0.108 0.000 0.984 105 E CA 0.563 57.021 56.400 0.097 0.000 0.806 105 E CB -0.427 29.311 29.700 0.063 0.000 0.750 105 E HN 0.393 nan 8.360 nan 0.000 0.458 106 L N -0.019 121.274 121.223 0.117 0.000 2.027 106 L HA -0.148 4.192 4.340 -0.001 0.000 0.206 106 L C 2.276 179.219 176.870 0.121 0.000 1.074 106 L CA 1.635 56.535 54.840 0.101 0.000 0.745 106 L CB -0.523 41.596 42.059 0.101 0.000 0.898 106 L HN 0.469 nan 8.230 nan 0.000 0.433 107 W N 0.866 122.182 121.300 0.027 0.000 2.335 107 W HA -0.249 4.410 4.660 -0.001 0.000 0.311 107 W C 2.183 178.716 176.519 0.023 0.000 1.213 107 W CA 1.464 58.826 57.345 0.028 0.000 1.274 107 W CB -0.487 28.986 29.460 0.022 0.000 1.148 107 W HN 0.171 nan 8.180 nan 0.000 0.498 108 L N 0.357 121.731 121.223 0.251 0.000 2.046 108 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 108 L C 2.275 179.152 176.870 0.011 0.000 1.077 108 L CA 2.050 56.980 54.840 0.149 0.000 0.747 108 L CB -1.110 41.045 42.059 0.160 0.000 0.896 108 L HN -0.092 nan 8.230 nan 0.000 0.432 109 D N -0.360 120.046 120.400 0.011 0.000 2.117 109 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 109 D C 2.165 178.432 176.300 -0.055 0.000 0.982 109 D CA 0.891 54.885 54.000 -0.011 0.000 0.828 109 D CB 0.212 41.016 40.800 0.008 0.000 0.967 109 D HN -0.024 nan 8.370 nan 0.000 0.464 110 V N -0.217 119.638 119.914 -0.098 0.000 2.343 110 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 110 V C 2.487 178.466 176.094 -0.192 0.000 1.051 110 V CA 1.207 63.428 62.300 -0.130 0.000 1.036 110 V CB -0.326 31.398 31.823 -0.165 0.000 0.654 110 V HN 0.162 nan 8.190 nan 0.000 0.451 111 V N -0.165 119.574 119.914 -0.291 0.000 2.358 111 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 111 V C 2.414 178.431 176.094 -0.128 0.000 1.047 111 V CA 2.209 64.351 62.300 -0.263 0.000 1.035 111 V CB -0.490 31.143 31.823 -0.316 0.000 0.658 111 V HN 0.664 nan 8.190 nan 0.000 0.452 112 E N -0.154 119.999 120.200 -0.080 0.000 2.106 112 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 112 E C 2.160 178.736 176.600 -0.040 0.000 0.984 112 E CA 1.680 58.057 56.400 -0.037 0.000 0.806 112 E CB -0.002 29.693 29.700 -0.009 0.000 0.750 112 E HN 0.627 nan 8.360 nan 0.000 0.458 113 T N 0.434 114.960 114.554 -0.047 0.000 2.698 113 T HA -0.066 4.283 4.350 -0.001 0.000 0.260 113 T C 1.562 176.232 174.700 -0.050 0.000 1.044 113 T CA 1.412 63.490 62.100 -0.036 0.000 1.149 113 T CB -0.375 68.479 68.868 -0.024 0.000 0.864 113 T HN 0.278 nan 8.240 nan 0.000 0.419 114 N N 0.545 119.204 118.700 -0.069 0.000 2.216 114 N HA 0.093 4.832 4.740 -0.001 0.000 0.183 114 N C 1.822 177.268 175.510 -0.107 0.000 1.017 114 N CA 0.663 53.660 53.050 -0.087 0.000 0.861 114 N CB 0.092 38.505 38.487 -0.123 0.000 0.986 114 N HN 0.179 nan 8.380 nan 0.000 0.428 115 L N 0.274 121.426 121.223 -0.117 0.000 2.356 115 L HA 0.043 4.383 4.340 -0.001 0.000 0.193 115 L C 1.843 178.636 176.870 -0.129 0.000 1.087 115 L CA 0.880 55.642 54.840 -0.129 0.000 0.817 115 L CB -0.434 41.554 42.059 -0.119 0.000 1.035 115 L HN 0.060 nan 8.230 nan 0.000 0.482 116 T N -0.151 114.358 114.554 -0.075 0.000 2.833 116 T HA -0.118 4.232 4.350 -0.001 0.000 0.269 116 T C 1.593 176.293 174.700 -0.001 0.000 1.054 116 T CA 1.212 63.310 62.100 -0.004 0.000 1.135 116 T CB -0.525 68.355 68.868 0.019 0.000 0.869 116 T HN 0.573 nan 8.240 nan 0.000 0.466 117 G N 0.988 109.760 108.800 -0.046 0.000 2.422 117 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.218 117 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.218 117 G C 1.681 176.524 174.900 -0.096 0.000 1.146 117 G CA 0.713 45.778 45.100 -0.058 0.000 0.769 117 G HN 0.438 nan 8.290 nan 0.000 0.547 118 V N 0.609 120.446 119.914 -0.129 0.000 2.343 118 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 118 V C 2.336 178.265 176.094 -0.276 0.000 1.051 118 V CA 1.874 64.072 62.300 -0.170 0.000 1.036 118 V CB -0.647 31.059 31.823 -0.195 0.000 0.654 118 V HN 0.422 nan 8.190 nan 0.000 0.451 119 F N 1.513 121.123 119.950 -0.568 0.000 2.102 119 F HA -0.155 4.372 4.527 -0.001 0.000 0.298 119 F C 2.508 178.202 175.800 -0.177 0.000 1.105 119 F CA 1.734 59.385 58.000 -0.582 0.000 1.239 119 F CB -0.445 38.246 39.000 -0.516 0.000 0.991 119 F HN -0.052 nan 8.300 nan 0.000 0.474 120 R N 0.061 120.251 120.500 -0.518 0.000 2.073 120 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 120 R C 2.204 178.301 176.300 -0.339 0.000 1.134 120 R CA 1.803 57.586 56.100 -0.528 0.000 0.952 120 R CB -0.859 29.309 30.300 -0.220 0.000 0.850 120 R HN 0.278 nan 8.270 nan 0.000 0.433 121 V N 0.415 120.208 119.914 -0.201 0.000 2.358 121 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 121 V C 2.114 178.142 176.094 -0.109 0.000 1.047 121 V CA 2.141 64.366 62.300 -0.124 0.000 1.035 121 V CB -0.567 31.215 31.823 -0.069 0.000 0.658 121 V HN 0.418 nan 8.190 nan 0.000 0.452 122 T N -0.396 114.103 114.554 -0.092 0.000 2.746 122 T HA -0.251 4.099 4.350 -0.001 0.000 0.267 122 T C 1.959 176.634 174.700 -0.041 0.000 1.039 122 T CA 1.891 63.993 62.100 0.003 0.000 1.142 122 T CB -0.193 68.789 68.868 0.190 0.000 0.866 122 T HN 0.459 nan 8.240 nan 0.000 0.444 123 K N 0.506 120.800 120.400 -0.176 0.000 2.057 123 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 123 K C 2.503 179.027 176.600 -0.126 0.000 1.049 123 K CA 1.312 57.491 56.287 -0.179 0.000 0.931 123 K CB -0.085 32.163 32.500 -0.419 0.000 0.714 123 K HN 0.084 nan 8.250 nan 0.000 0.440 124 Q N 0.423 120.134 119.800 -0.149 0.000 2.084 124 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 124 Q C 1.857 177.814 176.000 -0.072 0.000 0.978 124 Q CA 1.535 57.276 55.803 -0.104 0.000 0.844 124 Q CB -0.087 28.586 28.738 -0.108 0.000 0.898 124 Q HN 0.184 nan 8.270 nan 0.000 0.426 125 V N 0.176 120.052 119.914 -0.063 0.000 2.515 125 V HA -0.211 3.908 4.120 -0.001 0.000 0.250 125 V C 2.136 178.211 176.094 -0.031 0.000 1.058 125 V CA 1.343 63.616 62.300 -0.044 0.000 1.064 125 V CB -0.445 31.360 31.823 -0.029 0.000 0.675 125 V HN 0.349 nan 8.190 nan 0.000 0.461 126 L N -0.916 120.292 121.223 -0.025 0.000 2.093 126 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 126 L C 2.612 179.471 176.870 -0.018 0.000 1.085 126 L CA 1.366 56.197 54.840 -0.014 0.000 0.755 126 L CB -0.446 41.613 42.059 -0.000 0.000 0.904 126 L HN 0.264 nan 8.230 nan 0.000 0.435 127 K N -0.018 120.367 120.400 -0.026 0.000 2.057 127 K HA 0.100 4.419 4.320 -0.001 0.000 0.209 127 K C 2.113 178.695 176.600 -0.029 0.000 1.028 127 K CA 1.185 57.457 56.287 -0.024 0.000 0.950 127 K CB -0.534 31.950 32.500 -0.027 0.000 0.784 127 K HN 0.116 nan 8.250 nan 0.000 0.448 128 A N 1.256 124.053 122.820 -0.038 0.000 2.015 128 A HA -0.020 4.300 4.320 -0.001 0.000 0.219 128 A C 2.224 179.781 177.584 -0.046 0.000 1.163 128 A CA 1.765 53.776 52.037 -0.042 0.000 0.646 128 A CB -0.921 18.049 19.000 -0.050 0.000 0.806 128 A HN 0.448 nan 8.150 nan 0.000 0.448 129 G N -1.424 107.348 108.800 -0.047 0.000 2.598 129 G HA2 0.280 4.239 3.960 -0.001 0.000 0.215 129 G HA3 0.280 4.239 3.960 -0.001 0.000 0.215 129 G C 1.245 176.125 174.900 -0.033 0.000 1.131 129 G CA 0.614 45.686 45.100 -0.046 0.000 0.785 129 G HN 1.641 nan 8.290 nan 0.000 0.539 130 G N -0.476 108.308 108.800 -0.027 0.000 2.143 130 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.248 130 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.248 130 G C 0.960 175.851 174.900 -0.016 0.000 0.991 130 G CA 0.886 45.973 45.100 -0.020 0.000 0.689 130 G HN 0.463 nan 8.290 nan 0.000 0.522 131 M N -0.462 119.128 119.600 -0.017 0.000 2.134 131 M HA 0.289 4.769 4.480 -0.001 0.000 0.262 131 M C 2.561 178.853 176.300 -0.013 0.000 1.076 131 M CA 1.616 56.907 55.300 -0.014 0.000 1.143 131 M CB -0.167 32.425 32.600 -0.014 0.000 1.346 131 M HN 0.307 nan 8.290 nan 0.000 0.421 132 L N 0.260 121.477 121.223 -0.011 0.000 2.013 132 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 132 L C 2.500 179.365 176.870 -0.009 0.000 1.073 132 L CA 2.114 56.949 54.840 -0.009 0.000 0.753 132 L CB -0.734 41.321 42.059 -0.006 0.000 0.890 132 L HN 0.498 nan 8.230 nan 0.000 0.432 133 E N 0.158 120.353 120.200 -0.010 0.000 2.085 133 E HA -0.300 4.050 4.350 -0.001 0.000 0.194 133 E C 2.333 178.928 176.600 -0.009 0.000 0.994 133 E CA 1.342 57.737 56.400 -0.009 0.000 0.801 133 E CB -0.049 29.645 29.700 -0.009 0.000 0.743 133 E HN 0.276 nan 8.360 nan 0.000 0.453 134 R N -0.673 119.821 120.500 -0.010 0.000 2.148 134 R HA -0.071 4.268 4.340 -0.001 0.000 0.227 134 R C 1.250 177.543 176.300 -0.011 0.000 1.103 134 R CA 1.099 57.193 56.100 -0.010 0.000 0.983 134 R CB -0.148 30.145 30.300 -0.011 0.000 0.874 134 R HN 0.404 nan 8.270 nan 0.000 0.451 135 G N 0.270 109.063 108.800 -0.012 0.000 2.143 135 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.248 135 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.248 135 G C 0.033 174.924 174.900 -0.015 0.000 0.991 135 G CA 0.680 45.773 45.100 -0.013 0.000 0.689 135 G HN 0.604 nan 8.290 nan 0.000 0.522 136 T N -3.184 111.361 114.554 -0.016 0.000 2.843 136 T HA 0.975 5.325 4.350 -0.001 0.000 0.302 136 T C 0.039 174.727 174.700 -0.020 0.000 1.232 136 T CA 0.284 62.372 62.100 -0.019 0.000 1.009 136 T CB 2.393 71.250 68.868 -0.019 0.000 1.254 136 T HN 2.295 nan 8.240 nan 0.000 0.504 137 G N 0.674 109.460 108.800 -0.024 0.000 2.353 137 G HA2 0.452 4.411 3.960 -0.001 0.000 0.308 137 G HA3 0.452 4.411 3.960 -0.001 0.000 0.308 137 G C -2.127 172.756 174.900 -0.028 0.000 1.418 137 G CA -1.123 43.963 45.100 -0.023 0.000 0.966 137 G HN 0.722 nan 8.290 nan 0.000 0.638 138 R N -0.245 120.240 120.500 -0.026 0.000 2.513 138 R HA 0.625 4.964 4.340 -0.001 0.000 0.301 138 R C -0.791 175.500 176.300 -0.015 0.000 0.968 138 R CA -0.735 55.346 56.100 -0.030 0.000 0.872 138 R CB 1.662 31.938 30.300 -0.040 0.000 1.177 138 R HN 0.521 nan 8.270 nan 0.000 0.444 139 I N 2.875 123.438 120.570 -0.011 0.000 2.410 139 I HA 0.350 4.519 4.170 -0.001 0.000 0.286 139 I C -0.469 175.654 176.117 0.011 0.000 1.009 139 I CA -0.992 60.314 61.300 0.010 0.000 1.111 139 I CB 2.206 40.220 38.000 0.024 0.000 1.262 139 I HN 0.065 nan 8.210 nan 0.000 0.443 140 V N 5.951 125.876 119.914 0.018 0.000 2.444 140 V HA 0.407 4.526 4.120 -0.001 0.000 0.294 140 V C -0.370 175.742 176.094 0.030 0.000 1.022 140 V CA -0.779 61.531 62.300 0.017 0.000 0.850 140 V CB 1.731 33.560 31.823 0.009 0.000 0.992 140 V HN 0.622 nan 8.190 nan 0.000 0.426 141 N N 4.716 123.437 118.700 0.037 0.000 2.419 141 N HA 0.469 5.209 4.740 -0.001 0.000 0.277 141 N C -0.735 174.784 175.510 0.015 0.000 1.006 141 N CA -0.584 52.489 53.050 0.039 0.000 0.923 141 N CB 2.271 40.802 38.487 0.073 0.000 1.140 141 N HN 0.410 nan 8.380 nan 0.000 0.488 142 I N 2.089 122.664 120.570 0.008 0.000 2.308 142 I HA 0.200 4.370 4.170 -0.001 0.000 0.293 142 I C 1.133 177.238 176.117 -0.020 0.000 1.078 142 I CA -0.223 61.076 61.300 -0.001 0.000 1.292 142 I CB -0.200 37.805 38.000 0.009 0.000 1.423 142 I HN 0.493 nan 8.210 nan 0.000 0.493 143 A N 5.269 128.065 122.820 -0.040 0.000 3.563 143 A HA 0.788 5.107 4.320 -0.001 0.000 0.195 143 A C 0.444 177.977 177.584 -0.085 0.000 1.891 143 A CA 0.108 52.096 52.037 -0.083 0.000 1.864 143 A CB 0.668 19.608 19.000 -0.100 0.000 1.323 143 A HN 0.622 nan 8.150 nan 0.000 0.390 144 S N -3.944 111.689 115.700 -0.111 0.000 2.686 144 S HA 0.311 4.781 4.470 -0.001 0.000 0.273 144 S C 0.475 175.003 174.600 -0.121 0.000 1.060 144 S CA 0.582 58.733 58.200 -0.080 0.000 0.845 144 S CB 0.033 63.214 63.200 -0.032 0.000 1.086 144 S HN 1.304 nan 8.310 nan 0.000 0.461 145 T N 0.290 114.780 114.554 -0.106 0.000 2.962 145 T HA 0.117 4.466 4.350 -0.001 0.000 0.270 145 T C 1.889 176.530 174.700 -0.099 0.000 1.088 145 T CA 1.372 63.395 62.100 -0.130 0.000 1.127 145 T CB -0.877 67.915 68.868 -0.127 0.000 0.883 145 T HN 1.052 nan 8.240 nan 0.000 0.493 146 G N 0.853 109.626 108.800 -0.044 0.000 2.679 146 G HA2 0.230 4.189 3.960 -0.001 0.000 0.212 146 G HA3 0.230 4.189 3.960 -0.001 0.000 0.212 146 G C 1.348 176.233 174.900 -0.024 0.000 1.137 146 G CA 0.268 45.389 45.100 0.036 0.000 0.787 146 G HN 0.629 nan 8.290 nan 0.000 0.534 147 G N -0.356 108.317 108.800 -0.211 0.000 3.042 147 G HA2 0.178 4.138 3.960 -0.001 0.000 0.212 147 G HA3 0.178 4.138 3.960 -0.001 0.000 0.212 147 G C 1.377 175.699 174.900 -0.963 0.000 1.166 147 G CA 0.070 44.901 45.100 -0.448 0.000 0.767 147 G HN 0.442 nan 8.290 nan 0.000 0.546 148 K N -0.896 119.162 120.400 -0.569 0.000 2.474 148 K HA 0.161 4.481 4.320 -0.001 0.000 0.204 148 K C 0.688 177.350 176.600 0.103 0.000 1.220 148 K CA 0.131 56.184 56.287 -0.390 0.000 0.966 148 K CB 0.656 32.843 32.500 -0.521 0.000 1.049 148 K HN 0.509 nan 8.250 nan 0.000 0.554 149 Q N -0.735 119.177 119.800 0.187 0.000 2.544 149 Q HA 0.532 4.872 4.340 -0.001 0.000 0.291 149 Q C -0.395 175.775 176.000 0.283 0.000 1.068 149 Q CA -1.299 54.668 55.803 0.273 0.000 0.785 149 Q CB 1.418 30.254 28.738 0.164 0.000 1.481 149 Q HN -0.017 nan 8.270 nan 0.000 0.430 150 G N 0.101 109.003 108.800 0.169 0.000 2.444 150 G HA2 0.478 4.438 3.960 -0.001 0.000 0.268 150 G HA3 0.478 4.438 3.960 -0.001 0.000 0.268 150 G C -0.859 174.098 174.900 0.094 0.000 1.203 150 G CA -0.529 44.635 45.100 0.107 0.000 0.835 150 G HN 0.321 nan 8.290 nan 0.000 0.543 151 V N 2.443 122.415 119.914 0.097 0.000 2.407 151 V HA 0.181 4.301 4.120 -0.001 0.000 0.291 151 V C 0.342 176.475 176.094 0.064 0.000 1.018 151 V CA -0.758 61.598 62.300 0.092 0.000 0.842 151 V CB 1.515 33.420 31.823 0.137 0.000 0.996 151 V HN 0.587 nan 8.190 nan 0.000 0.426 152 V N 6.350 126.276 119.914 0.020 0.000 2.617 152 V HA 0.089 4.209 4.120 -0.001 0.000 0.304 152 V C 1.128 177.202 176.094 -0.033 0.000 1.040 152 V CA 0.552 62.793 62.300 -0.099 0.000 1.149 152 V CB -0.559 31.166 31.823 -0.162 0.000 0.914 152 V HN 1.079 nan 8.190 nan 0.000 0.487 153 H N 1.807 120.931 119.070 0.090 0.000 2.992 153 H HA -0.200 4.355 4.556 -0.001 0.000 0.266 153 H C 0.761 176.139 175.328 0.084 0.000 1.200 153 H CA 0.984 57.084 56.048 0.086 0.000 1.135 153 H CB -1.393 28.418 29.762 0.083 0.000 1.282 153 H HN 0.915 nan 8.280 nan 0.000 0.351 154 A N -0.740 122.187 122.820 0.178 0.000 2.676 154 A HA 0.729 5.048 4.320 -0.001 0.000 0.258 154 A C 1.667 179.364 177.584 0.188 0.000 0.898 154 A CA 0.695 52.834 52.037 0.170 0.000 1.087 154 A CB 0.066 19.155 19.000 0.148 0.000 1.214 154 A HN 0.398 nan 8.150 nan 0.000 0.474 155 A N 2.125 125.056 122.820 0.184 0.000 1.873 155 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 155 A C 0.419 178.102 177.584 0.165 0.000 1.193 155 A CA 2.279 54.440 52.037 0.206 0.000 0.629 155 A CB -1.251 17.916 19.000 0.277 0.000 0.826 155 A HN 0.473 nan 8.150 nan 0.000 0.447 156 P HA -0.186 nan 4.420 nan 0.000 0.218 156 P C 1.471 178.613 177.300 -0.264 0.000 1.149 156 P CA 1.435 64.283 63.100 -0.420 0.000 0.817 156 P CB -0.234 31.269 31.700 -0.328 0.000 0.785 157 Y N 1.566 121.778 120.300 -0.147 0.000 2.114 157 Y HA -0.160 4.390 4.550 -0.001 0.000 0.284 157 Y C 2.686 178.554 175.900 -0.053 0.000 1.143 157 Y CA 1.990 60.032 58.100 -0.097 0.000 1.135 157 Y CB -0.930 37.506 38.460 -0.041 0.000 0.980 157 Y HN -0.120 nan 8.280 nan 0.000 0.499 158 S N 0.239 115.960 115.700 0.035 0.000 2.359 158 S HA -0.253 4.216 4.470 -0.001 0.000 0.224 158 S C 2.258 176.861 174.600 0.006 0.000 1.035 158 S CA 1.233 59.455 58.200 0.037 0.000 1.018 158 S CB -0.923 62.332 63.200 0.092 0.000 0.876 158 S HN 0.644 nan 8.310 nan 0.000 0.448 159 A N 1.694 124.474 122.820 -0.066 0.000 1.883 159 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 159 A C 2.399 179.926 177.584 -0.095 0.000 1.186 159 A CA 2.273 54.271 52.037 -0.065 0.000 0.624 159 A CB -1.137 17.849 19.000 -0.023 0.000 0.822 159 A HN 0.653 nan 8.150 nan 0.000 0.444 160 S N -0.426 115.139 115.700 -0.224 0.000 2.368 160 S HA -0.167 4.303 4.470 -0.001 0.000 0.225 160 S C 1.887 176.380 174.600 -0.179 0.000 1.030 160 S CA 1.428 59.494 58.200 -0.223 0.000 0.999 160 S CB -0.284 62.745 63.200 -0.285 0.000 0.844 160 S HN 0.432 nan 8.310 nan 0.000 0.459 161 K N 0.957 121.205 120.400 -0.253 0.000 2.097 161 K HA 0.018 4.338 4.320 -0.001 0.000 0.205 161 K C 2.148 178.685 176.600 -0.105 0.000 1.050 161 K CA 1.291 57.433 56.287 -0.241 0.000 0.938 161 K CB -0.822 31.427 32.500 -0.418 0.000 0.718 161 K HN 0.652 nan 8.250 nan 0.000 0.442 162 H N -0.324 118.673 119.070 -0.122 0.000 2.387 162 H HA -0.061 4.494 4.556 -0.001 0.000 0.299 162 H C 2.031 177.346 175.328 -0.021 0.000 1.090 162 H CA 1.414 57.433 56.048 -0.048 0.000 1.332 162 H CB 0.117 29.869 29.762 -0.016 0.000 1.386 162 H HN 0.319 nan 8.280 nan 0.000 0.516 163 G N 0.279 109.132 108.800 0.089 0.000 2.422 163 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 163 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 163 G C 1.903 176.843 174.900 0.068 0.000 1.146 163 G CA 0.819 45.956 45.100 0.061 0.000 0.769 163 G HN 0.221 nan 8.290 nan 0.000 0.547 164 V N 0.391 120.316 119.914 0.018 0.000 2.358 164 V HA -0.155 3.964 4.120 -0.001 0.000 0.246 164 V C 3.013 179.164 176.094 0.095 0.000 1.047 164 V CA 1.400 63.729 62.300 0.048 0.000 1.035 164 V CB -0.199 31.608 31.823 -0.026 0.000 0.658 164 V HN 0.252 nan 8.190 nan 0.000 0.452 165 V N 0.798 120.723 119.914 0.019 0.000 2.343 165 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 165 V C 2.620 178.741 176.094 0.044 0.000 1.051 165 V CA 2.215 64.514 62.300 -0.001 0.000 1.036 165 V CB -1.341 30.432 31.823 -0.084 0.000 0.654 165 V HN 0.613 nan 8.190 nan 0.000 0.451 166 G N -0.968 107.876 108.800 0.073 0.000 2.418 166 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.217 166 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.217 166 G C 1.566 176.527 174.900 0.101 0.000 1.158 166 G CA 0.991 46.140 45.100 0.082 0.000 0.771 166 G HN 0.485 nan 8.290 nan 0.000 0.545 167 F N 2.185 122.137 119.950 0.003 0.000 2.134 167 F HA -0.083 4.444 4.527 -0.001 0.000 0.299 167 F C 2.828 178.638 175.800 0.016 0.000 1.097 167 F CA 2.078 60.086 58.000 0.014 0.000 1.264 167 F CB -0.527 38.490 39.000 0.028 0.000 1.001 167 F HN 0.108 nan 8.300 nan 0.000 0.479 168 T N 0.748 115.339 114.554 0.061 0.000 2.684 168 T HA -0.217 4.132 4.350 -0.001 0.000 0.267 168 T C 1.946 176.581 174.700 -0.108 0.000 1.036 168 T CA 1.947 64.023 62.100 -0.040 0.000 1.148 168 T CB -0.268 68.620 68.868 0.033 0.000 0.863 168 T HN 0.257 nan 8.240 nan 0.000 0.436 169 K N 1.034 121.397 120.400 -0.061 0.000 2.057 169 K HA 0.047 4.366 4.320 -0.001 0.000 0.207 169 K C 2.703 179.248 176.600 -0.091 0.000 1.049 169 K CA 1.161 57.414 56.287 -0.057 0.000 0.931 169 K CB -0.290 32.198 32.500 -0.020 0.000 0.714 169 K HN 0.281 nan 8.250 nan 0.000 0.440 170 A N 1.725 124.474 122.820 -0.118 0.000 1.877 170 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 170 A C 2.121 179.590 177.584 -0.192 0.000 1.186 170 A CA 1.099 53.057 52.037 -0.131 0.000 0.620 170 A CB -0.657 18.274 19.000 -0.116 0.000 0.822 170 A HN 0.222 nan 8.150 nan 0.000 0.443 171 L N -0.669 120.345 121.223 -0.348 0.000 2.017 171 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 171 L C 2.649 179.403 176.870 -0.193 0.000 1.073 171 L CA 1.620 56.252 54.840 -0.346 0.000 0.745 171 L CB -0.909 40.787 42.059 -0.605 0.000 0.894 171 L HN 0.490 nan 8.230 nan 0.000 0.432 172 G N 0.068 108.768 108.800 -0.167 0.000 2.446 172 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.217 172 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.217 172 G C 1.571 176.426 174.900 -0.075 0.000 1.168 172 G CA 0.854 45.894 45.100 -0.099 0.000 0.771 172 G HN 0.342 nan 8.290 nan 0.000 0.551 173 L N 0.090 121.269 121.223 -0.073 0.000 2.083 173 L HA -0.065 4.275 4.340 -0.001 0.000 0.209 173 L C 2.780 179.620 176.870 -0.050 0.000 1.083 173 L CA 1.503 56.312 54.840 -0.052 0.000 0.752 173 L CB -0.411 41.621 42.059 -0.044 0.000 0.899 173 L HN 0.377 nan 8.230 nan 0.000 0.433 174 E N 0.744 120.906 120.200 -0.064 0.000 2.110 174 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 174 E C 1.803 178.377 176.600 -0.043 0.000 0.988 174 E CA 1.035 57.403 56.400 -0.053 0.000 0.804 174 E CB 0.076 29.737 29.700 -0.065 0.000 0.745 174 E HN 0.506 nan 8.360 nan 0.000 0.458 175 L N -0.042 121.150 121.223 -0.051 0.000 2.700 175 L HA 0.300 4.640 4.340 -0.001 0.000 0.234 175 L C 2.037 178.885 176.870 -0.035 0.000 1.156 175 L CA 0.061 54.877 54.840 -0.040 0.000 0.946 175 L CB 0.248 42.281 42.059 -0.043 0.000 1.216 175 L HN 0.097 nan 8.230 nan 0.000 0.493 176 A N 0.959 123.758 122.820 -0.035 0.000 1.958 176 A HA -0.197 4.122 4.320 -0.001 0.000 0.221 176 A C 2.245 179.815 177.584 -0.024 0.000 1.178 176 A CA 1.604 53.623 52.037 -0.030 0.000 0.642 176 A CB -0.322 18.662 19.000 -0.027 0.000 0.816 176 A HN 0.448 nan 8.150 nan 0.000 0.453 177 R N -0.737 119.751 120.500 -0.021 0.000 2.388 177 R HA 0.062 4.401 4.340 -0.001 0.000 0.247 177 R C 1.436 177.725 176.300 -0.017 0.000 0.931 177 R CA 0.790 56.879 56.100 -0.017 0.000 1.082 177 R CB -0.054 30.238 30.300 -0.014 0.000 1.135 177 R HN 0.715 nan 8.270 nan 0.000 0.525 178 T N -4.223 110.320 114.554 -0.019 0.000 3.044 178 T HA 0.168 4.518 4.350 -0.001 0.000 0.250 178 T C 1.451 176.140 174.700 -0.019 0.000 1.081 178 T CA 0.678 62.767 62.100 -0.018 0.000 1.040 178 T CB 0.778 69.635 68.868 -0.019 0.000 0.962 178 T HN 0.293 nan 8.240 nan 0.000 0.506 179 G N 1.248 110.035 108.800 -0.022 0.000 2.176 179 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.232 179 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.232 179 G C -0.046 174.837 174.900 -0.028 0.000 0.986 179 G CA -0.056 45.029 45.100 -0.024 0.000 0.643 179 G HN 0.630 nan 8.290 nan 0.000 0.522 180 I N 2.327 122.880 120.570 -0.028 0.000 2.359 180 I HA 0.526 4.695 4.170 -0.001 0.000 0.294 180 I C 0.790 176.885 176.117 -0.036 0.000 0.987 180 I CA -0.161 61.121 61.300 -0.030 0.000 1.225 180 I CB 1.832 39.816 38.000 -0.026 0.000 1.366 180 I HN 0.253 nan 8.210 nan 0.000 0.466 181 T N 3.116 117.646 114.554 -0.040 0.000 2.888 181 T HA 0.741 5.090 4.350 -0.001 0.000 0.284 181 T C -0.618 174.058 174.700 -0.041 0.000 1.017 181 T CA -0.721 61.352 62.100 -0.045 0.000 1.022 181 T CB 1.893 70.727 68.868 -0.056 0.000 1.013 181 T HN 0.218 nan 8.240 nan 0.000 0.465 182 V N 2.973 122.861 119.914 -0.044 0.000 2.443 182 V HA 0.561 4.681 4.120 -0.001 0.000 0.293 182 V C -0.653 175.422 176.094 -0.031 0.000 1.021 182 V CA -0.833 61.445 62.300 -0.037 0.000 0.848 182 V CB 1.036 32.819 31.823 -0.066 0.000 0.998 182 V HN 1.043 nan 8.190 nan 0.000 0.424 183 N N 1.759 120.450 118.700 -0.016 0.000 2.571 183 N HA 0.906 5.646 4.740 -0.001 0.000 0.273 183 N C -0.925 174.587 175.510 0.004 0.000 1.340 183 N CA -0.609 52.435 53.050 -0.010 0.000 0.789 183 N CB 2.254 40.733 38.487 -0.013 0.000 1.514 183 N HN 0.862 nan 8.380 nan 0.000 0.499 184 A N 0.389 123.208 122.820 -0.001 0.000 2.371 184 A HA 0.696 5.015 4.320 -0.001 0.000 0.311 184 A C -1.226 176.350 177.584 -0.013 0.000 1.068 184 A CA -0.536 51.499 52.037 -0.004 0.000 0.744 184 A CB 1.003 19.994 19.000 -0.013 0.000 1.239 184 A HN 0.369 nan 8.150 nan 0.000 0.435 185 V N 0.965 120.873 119.914 -0.010 0.000 2.435 185 V HA 0.309 4.429 4.120 -0.001 0.000 0.290 185 V C -0.430 175.644 176.094 -0.033 0.000 1.030 185 V CA -0.442 61.852 62.300 -0.011 0.000 0.881 185 V CB 1.249 33.076 31.823 0.007 0.000 0.983 185 V HN 0.948 nan 8.190 nan 0.000 0.445 186 C N 7.187 126.456 119.300 -0.051 0.000 2.248 186 C HA 0.415 4.875 4.460 -0.001 0.000 0.320 186 C C -2.307 172.648 174.990 -0.060 0.000 1.065 186 C CA -1.473 57.501 59.018 -0.074 0.000 1.558 186 C CB -0.176 27.490 27.740 -0.123 0.000 1.787 186 C HN 0.633 nan 8.230 nan 0.000 0.426 187 P HA 0.290 nan 4.420 nan 0.000 0.271 187 P C 0.511 177.780 177.300 -0.052 0.000 1.218 187 P CA 0.614 63.701 63.100 -0.023 0.000 0.780 187 P CB 0.856 32.558 31.700 0.005 0.000 0.901 188 G N 1.046 109.815 108.800 -0.051 0.000 3.022 188 G HA2 0.261 4.220 3.960 -0.001 0.000 0.157 188 G HA3 0.261 4.220 3.960 -0.001 0.000 0.157 188 G C -0.816 174.013 174.900 -0.118 0.000 1.468 188 G CA -0.457 44.565 45.100 -0.130 0.000 1.058 188 G HN 0.317 nan 8.290 nan 0.000 0.581 189 F N 1.171 121.124 119.950 0.005 0.000 2.490 189 F HA 0.360 4.887 4.527 -0.001 0.000 0.357 189 F C 0.426 176.327 175.800 0.169 0.000 1.166 189 F CA -0.099 57.933 58.000 0.053 0.000 1.116 189 F CB 0.511 39.454 39.000 -0.095 0.000 1.171 189 F HN -0.156 nan 8.300 nan 0.000 0.576 190 V N 2.824 122.918 119.914 0.299 0.000 2.427 190 V HA 0.196 4.315 4.120 -0.001 0.000 0.286 190 V C 0.162 176.335 176.094 0.132 0.000 1.034 190 V CA -1.087 61.339 62.300 0.210 0.000 0.893 190 V CB 1.625 33.509 31.823 0.101 0.000 0.982 190 V HN 0.445 nan 8.190 nan 0.000 0.452 191 E N 4.233 124.451 120.200 0.029 0.000 2.059 191 E HA 0.292 4.642 4.350 -0.001 0.000 0.262 191 E C 0.146 176.686 176.600 -0.101 0.000 1.230 191 E CA 0.181 56.453 56.400 -0.213 0.000 0.951 191 E CB -0.127 29.459 29.700 -0.190 0.000 1.038 191 E HN 0.963 nan 8.360 nan 0.000 0.425 192 T N 0.760 115.258 114.554 -0.093 0.000 2.778 192 T HA 0.455 4.804 4.350 -0.001 0.000 0.293 192 T C -2.047 172.626 174.700 -0.046 0.000 1.144 192 T CA -1.640 60.434 62.100 -0.044 0.000 1.010 192 T CB 1.256 70.119 68.868 -0.008 0.000 1.325 192 T HN -0.031 nan 8.240 nan 0.000 0.515 193 P HA -0.004 nan 4.420 nan 0.000 0.218 193 P C 1.759 179.053 177.300 -0.011 0.000 1.148 193 P CA 0.974 64.064 63.100 -0.017 0.000 0.822 193 P CB -0.046 31.649 31.700 -0.008 0.000 0.784 194 M N -0.994 118.602 119.600 -0.007 0.000 2.149 194 M HA -0.178 4.302 4.480 -0.001 0.000 0.261 194 M C 1.820 178.128 176.300 0.014 0.000 1.064 194 M CA 2.045 57.344 55.300 -0.001 0.000 1.102 194 M CB -0.303 32.295 32.600 -0.002 0.000 1.369 194 M HN -0.099 nan 8.290 nan 0.000 0.408 195 A N -0.526 122.298 122.820 0.006 0.000 1.970 195 A HA 0.138 4.457 4.320 -0.001 0.000 0.216 195 A C 2.182 179.754 177.584 -0.020 0.000 1.170 195 A CA 1.259 53.306 52.037 0.016 0.000 0.645 195 A CB -0.799 18.158 19.000 -0.072 0.000 0.816 195 A HN 0.576 nan 8.150 nan 0.000 0.447 196 A N -0.507 122.287 122.820 -0.043 0.000 1.969 196 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 196 A C 2.416 180.020 177.584 0.034 0.000 1.169 196 A CA 1.929 53.957 52.037 -0.015 0.000 0.635 196 A CB -0.817 18.172 19.000 -0.019 0.000 0.810 196 A HN 0.573 nan 8.150 nan 0.000 0.445 197 S N -0.266 115.454 115.700 0.034 0.000 2.351 197 S HA -0.157 4.313 4.470 -0.001 0.000 0.220 197 S C 1.922 176.582 174.600 0.100 0.000 1.035 197 S CA 1.932 60.164 58.200 0.053 0.000 1.031 197 S CB -0.619 62.596 63.200 0.025 0.000 0.928 197 S HN 0.314 nan 8.310 nan 0.000 0.433 198 V N 2.136 122.110 119.914 0.100 0.000 2.332 198 V HA -0.140 3.979 4.120 -0.001 0.000 0.248 198 V C 2.753 178.972 176.094 0.208 0.000 1.055 198 V CA 2.304 64.700 62.300 0.161 0.000 1.038 198 V CB -0.843 31.070 31.823 0.150 0.000 0.651 198 V HN 0.492 nan 8.190 nan 0.000 0.450 199 R N -0.205 120.376 120.500 0.136 0.000 2.096 199 R HA -0.200 4.139 4.340 -0.001 0.000 0.235 199 R C 2.361 178.758 176.300 0.162 0.000 1.127 199 R CA 1.878 58.049 56.100 0.119 0.000 0.968 199 R CB -0.168 30.179 30.300 0.078 0.000 0.861 199 R HN 0.654 nan 8.270 nan 0.000 0.440 200 E N -1.066 119.222 120.200 0.146 0.000 2.107 200 E HA -0.238 4.111 4.350 -0.001 0.000 0.191 200 E C 1.702 178.404 176.600 0.170 0.000 0.982 200 E CA 1.220 57.702 56.400 0.136 0.000 0.809 200 E CB -0.022 29.740 29.700 0.105 0.000 0.756 200 E HN 0.441 nan 8.360 nan 0.000 0.459 201 H N -0.949 118.189 119.070 0.114 0.000 2.389 201 H HA -0.176 4.379 4.556 -0.001 0.000 0.299 201 H C 1.749 177.169 175.328 0.153 0.000 1.081 201 H CA 1.963 58.078 56.048 0.113 0.000 1.345 201 H CB -0.270 29.553 29.762 0.101 0.000 1.393 201 H HN 0.244 nan 8.280 nan 0.000 0.520 202 Y N 0.889 121.205 120.300 0.026 0.000 2.242 202 Y HA -0.163 4.387 4.550 -0.001 0.000 0.291 202 Y C 2.725 178.619 175.900 -0.010 0.000 1.137 202 Y CA 1.646 59.726 58.100 -0.032 0.000 1.181 202 Y CB -0.433 37.992 38.460 -0.059 0.000 0.989 202 Y HN 0.396 nan 8.280 nan 0.000 0.527 203 S N -1.327 114.508 115.700 0.224 0.000 2.515 203 S HA -0.100 4.370 4.470 -0.001 0.000 0.231 203 S C 1.254 175.909 174.600 0.091 0.000 0.987 203 S CA 1.319 59.621 58.200 0.171 0.000 0.936 203 S CB -0.232 63.052 63.200 0.140 0.000 0.766 203 S HN 0.448 nan 8.310 nan 0.000 0.528 204 D N 1.560 121.975 120.400 0.026 0.000 2.320 204 D HA 0.199 4.839 4.640 -0.001 0.000 0.228 204 D C 1.930 178.199 176.300 -0.052 0.000 0.978 204 D CA 0.437 54.428 54.000 -0.015 0.000 0.905 204 D CB -0.201 40.579 40.800 -0.033 0.000 1.051 204 D HN 0.207 nan 8.370 nan 0.000 0.471 205 I N 0.323 120.810 120.570 -0.139 0.000 2.248 205 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 205 I C 0.131 176.181 176.117 -0.112 0.000 1.107 205 I CA 0.974 62.188 61.300 -0.143 0.000 1.373 205 I CB -0.867 37.038 38.000 -0.159 0.000 1.055 205 I HN 0.073 nan 8.210 nan 0.000 0.418 206 W N 0.429 121.560 121.300 -0.281 0.000 2.627 206 W HA 0.355 5.015 4.660 -0.001 0.000 0.339 206 W C 1.427 177.891 176.519 -0.091 0.000 1.058 206 W CA -0.999 56.232 57.345 -0.191 0.000 1.223 206 W CB 0.225 29.541 29.460 -0.240 0.000 1.389 206 W HN -0.091 nan 8.180 nan 0.000 0.541 207 E N 0.668 120.951 120.200 0.139 0.000 2.492 207 E HA -0.105 4.244 4.350 -0.001 0.000 0.204 207 E C 0.779 177.452 176.600 0.121 0.000 1.073 207 E CA 0.166 56.621 56.400 0.092 0.000 0.887 207 E CB -0.048 29.687 29.700 0.059 0.000 0.813 207 E HN 0.315 nan 8.360 nan 0.000 0.562 208 V N -1.534 118.490 119.914 0.183 0.000 3.083 208 V HA 0.343 4.463 4.120 -0.001 0.000 0.306 208 V C 0.256 176.426 176.094 0.127 0.000 1.077 208 V CA -0.593 61.803 62.300 0.161 0.000 1.073 208 V CB 1.774 33.719 31.823 0.204 0.000 1.081 208 V HN 0.088 nan 8.190 nan 0.000 0.474 209 S N 1.067 116.826 115.700 0.099 0.000 2.745 209 S HA 0.365 4.835 4.470 -0.001 0.000 0.292 209 S C 1.278 175.930 174.600 0.087 0.000 1.133 209 S CA 0.091 58.338 58.200 0.079 0.000 0.998 209 S CB 1.015 64.245 63.200 0.051 0.000 1.087 209 S HN 1.378 nan 8.310 nan 0.000 0.551 210 T N -1.142 113.457 114.554 0.076 0.000 2.803 210 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 210 T C 1.220 175.973 174.700 0.088 0.000 1.052 210 T CA 1.696 63.848 62.100 0.086 0.000 1.136 210 T CB -0.826 68.085 68.868 0.071 0.000 0.864 210 T HN 0.673 nan 8.240 nan 0.000 0.467 211 E N 1.034 121.260 120.200 0.043 0.000 2.085 211 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 211 E C 2.516 179.149 176.600 0.056 0.000 0.994 211 E CA 1.183 57.591 56.400 0.014 0.000 0.801 211 E CB -0.169 29.516 29.700 -0.025 0.000 0.743 211 E HN 0.462 nan 8.360 nan 0.000 0.453 212 E N 0.028 120.258 120.200 0.049 0.000 2.072 212 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 212 E C 2.076 178.660 176.600 -0.026 0.000 0.982 212 E CA 0.965 57.383 56.400 0.030 0.000 0.803 212 E CB -0.208 29.521 29.700 0.050 0.000 0.755 212 E HN 0.243 nan 8.360 nan 0.000 0.453 213 A N 0.782 123.591 122.820 -0.019 0.000 1.908 213 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 213 A C 2.101 179.561 177.584 -0.207 0.000 1.181 213 A CA 1.388 53.285 52.037 -0.232 0.000 0.627 213 A CB -0.863 18.110 19.000 -0.044 0.000 0.818 213 A HN 0.309 nan 8.150 nan 0.000 0.445 214 F N 1.370 121.236 119.950 -0.139 0.000 2.069 214 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 214 F C 1.705 177.422 175.800 -0.138 0.000 1.113 214 F CA 2.309 60.270 58.000 -0.065 0.000 1.214 214 F CB -0.401 38.602 39.000 0.005 0.000 0.978 214 F HN 0.269 nan 8.300 nan 0.000 0.474 215 D N -0.431 120.116 120.400 0.246 0.000 2.144 215 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 215 D C 2.343 178.573 176.300 -0.117 0.000 0.978 215 D CA 1.096 55.154 54.000 0.097 0.000 0.833 215 D CB -0.346 40.499 40.800 0.074 0.000 0.961 215 D HN 0.261 nan 8.370 nan 0.000 0.470 216 R N 0.022 120.396 120.500 -0.211 0.000 2.090 216 R HA 0.070 4.410 4.340 -0.001 0.000 0.228 216 R C 2.162 178.205 176.300 -0.429 0.000 1.110 216 R CA 0.575 56.488 56.100 -0.311 0.000 0.973 216 R CB -0.046 30.016 30.300 -0.396 0.000 0.869 216 R HN 0.164 nan 8.270 nan 0.000 0.440 217 I N 0.302 120.538 120.570 -0.558 0.000 2.286 217 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 217 I C 2.275 177.946 176.117 -0.744 0.000 1.104 217 I CA 1.619 62.510 61.300 -0.682 0.000 1.397 217 I CB -0.402 37.160 38.000 -0.729 0.000 1.072 217 I HN 0.342 nan 8.210 nan 0.000 0.417 218 T N -0.721 113.403 114.554 -0.716 0.000 2.962 218 T HA -0.041 4.309 4.350 -0.001 0.000 0.270 218 T C 1.864 176.329 174.700 -0.392 0.000 1.088 218 T CA 0.858 62.552 62.100 -0.677 0.000 1.127 218 T CB -0.355 68.148 68.868 -0.608 0.000 0.883 218 T HN 0.324 nan 8.240 nan 0.000 0.493 219 A N 1.614 124.252 122.820 -0.303 0.000 2.172 219 A HA 0.063 4.383 4.320 -0.001 0.000 0.216 219 A C 2.482 179.965 177.584 -0.168 0.000 1.154 219 A CA 0.750 52.673 52.037 -0.189 0.000 0.701 219 A CB -0.535 18.375 19.000 -0.151 0.000 0.789 219 A HN 0.572 nan 8.150 nan 0.000 0.465 220 R N -0.897 119.468 120.500 -0.224 0.000 2.210 220 R HA 0.112 4.452 4.340 -0.001 0.000 0.203 220 R C -0.211 176.043 176.300 -0.077 0.000 1.010 220 R CA 0.235 56.255 56.100 -0.134 0.000 1.008 220 R CB 0.053 30.271 30.300 -0.137 0.000 0.923 220 R HN 0.319 nan 8.270 nan 0.000 0.469 221 V N 2.798 122.630 119.914 -0.137 0.000 2.461 221 V HA 0.087 4.206 4.120 -0.001 0.000 0.275 221 V C -1.550 174.507 176.094 -0.061 0.000 1.047 221 V CA -1.367 60.894 62.300 -0.064 0.000 0.955 221 V CB 1.465 33.219 31.823 -0.114 0.000 0.988 221 V HN -0.027 nan 8.190 nan 0.000 0.471 222 P HA -0.194 nan 4.420 nan 0.000 0.216 222 P C 1.533 178.815 177.300 -0.030 0.000 1.157 222 P CA 1.513 64.600 63.100 -0.023 0.000 0.880 222 P CB 0.030 31.725 31.700 -0.008 0.000 0.791 223 I N -5.124 115.428 120.570 -0.030 0.000 3.334 223 I HA 0.211 4.381 4.170 -0.001 0.000 0.282 223 I C 1.162 177.255 176.117 -0.041 0.000 1.313 223 I CA 0.749 62.033 61.300 -0.027 0.000 1.396 223 I CB -1.287 36.704 38.000 -0.016 0.000 1.054 223 I HN 0.045 nan 8.210 nan 0.000 0.495 224 G N 2.710 111.466 108.800 -0.073 0.000 2.198 224 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 224 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 224 G C 0.198 175.033 174.900 -0.109 0.000 1.025 224 G CA 0.653 45.695 45.100 -0.096 0.000 0.769 224 G HN 0.931 nan 8.290 nan 0.000 0.507 225 R N -2.707 117.703 120.500 -0.150 0.000 2.741 225 R HA 0.596 4.936 4.340 -0.001 0.000 0.274 225 R C -0.875 175.295 176.300 -0.217 0.000 1.029 225 R CA -1.312 54.705 56.100 -0.139 0.000 0.880 225 R CB 0.701 31.014 30.300 0.022 0.000 1.264 225 R HN 0.083 nan 8.270 nan 0.000 0.465 226 Y N 0.595 120.825 120.300 -0.117 0.000 2.346 226 Y HA 0.197 4.747 4.550 -0.001 0.000 0.330 226 Y C 0.668 176.568 175.900 0.000 0.000 1.178 226 Y CA -0.258 57.803 58.100 -0.066 0.000 1.331 226 Y CB 1.183 39.592 38.460 -0.085 0.000 1.253 226 Y HN 0.212 nan 8.280 nan 0.000 0.529 227 V N 4.824 124.842 119.914 0.173 0.000 2.540 227 V HA -0.063 4.057 4.120 -0.001 0.000 0.297 227 V C 0.188 176.360 176.094 0.129 0.000 1.024 227 V CA -0.441 61.933 62.300 0.124 0.000 1.105 227 V CB 0.002 31.882 31.823 0.095 0.000 0.938 227 V HN 0.619 nan 8.190 nan 0.000 0.482 228 Q N 6.147 126.000 119.800 0.089 0.000 2.259 228 Q HA 0.245 4.584 4.340 -0.001 0.000 0.249 228 Q C -1.570 174.459 176.000 0.048 0.000 0.914 228 Q CA -2.070 53.773 55.803 0.066 0.000 0.904 228 Q CB 1.136 29.907 28.738 0.055 0.000 1.213 228 Q HN 0.377 nan 8.270 nan 0.000 0.428 229 P HA -0.217 nan 4.420 nan 0.000 0.216 229 P C 1.317 178.633 177.300 0.027 0.000 1.150 229 P CA 1.936 65.053 63.100 0.029 0.000 0.843 229 P CB 0.206 31.918 31.700 0.020 0.000 0.787 230 S N -0.538 115.177 115.700 0.025 0.000 2.400 230 S HA -0.211 4.258 4.470 -0.001 0.000 0.232 230 S C 1.828 176.443 174.600 0.024 0.000 1.025 230 S CA 1.265 59.479 58.200 0.022 0.000 0.993 230 S CB -1.159 62.053 63.200 0.020 0.000 0.808 230 S HN 0.270 nan 8.310 nan 0.000 0.478 231 E N 0.753 120.969 120.200 0.027 0.000 2.107 231 E HA -0.022 4.328 4.350 -0.001 0.000 0.191 231 E C 2.096 178.711 176.600 0.025 0.000 0.982 231 E CA 1.048 57.463 56.400 0.024 0.000 0.809 231 E CB -0.262 29.454 29.700 0.027 0.000 0.756 231 E HN 0.418 nan 8.360 nan 0.000 0.459 232 V N 1.393 121.324 119.914 0.028 0.000 2.358 232 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 232 V C 2.330 178.441 176.094 0.030 0.000 1.047 232 V CA 1.793 64.109 62.300 0.027 0.000 1.035 232 V CB -0.617 31.222 31.823 0.027 0.000 0.658 232 V HN 0.300 nan 8.190 nan 0.000 0.452 233 A N -0.081 122.756 122.820 0.028 0.000 1.972 233 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 233 A C 2.162 179.767 177.584 0.036 0.000 1.169 233 A CA 1.945 53.999 52.037 0.029 0.000 0.635 233 A CB -0.475 18.538 19.000 0.023 0.000 0.810 233 A HN 0.550 nan 8.150 nan 0.000 0.446 234 E N -0.251 119.970 120.200 0.034 0.000 2.118 234 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 234 E C 1.929 178.569 176.600 0.066 0.000 0.992 234 E CA 1.757 58.181 56.400 0.040 0.000 0.804 234 E CB -0.337 29.378 29.700 0.025 0.000 0.741 234 E HN 0.634 nan 8.360 nan 0.000 0.458 235 M N -0.836 118.802 119.600 0.064 0.000 2.254 235 M HA -0.089 4.390 4.480 -0.001 0.000 0.265 235 M C 1.642 178.023 176.300 0.136 0.000 1.066 235 M CA 0.989 56.352 55.300 0.105 0.000 1.123 235 M CB 0.177 32.819 32.600 0.069 0.000 1.388 235 M HN 0.080 nan 8.290 nan 0.000 0.425 236 V N 0.888 120.848 119.914 0.078 0.000 2.358 236 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 236 V C 2.706 178.828 176.094 0.048 0.000 1.047 236 V CA 1.841 64.172 62.300 0.052 0.000 1.035 236 V CB -1.487 30.355 31.823 0.032 0.000 0.658 236 V HN 0.640 nan 8.190 nan 0.000 0.452 237 A N -0.515 122.342 122.820 0.061 0.000 1.908 237 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 237 A C 2.167 179.797 177.584 0.076 0.000 1.181 237 A CA 2.213 54.282 52.037 0.053 0.000 0.627 237 A CB -0.822 18.210 19.000 0.053 0.000 0.818 237 A HN 0.656 nan 8.150 nan 0.000 0.445 238 Y N 0.651 120.949 120.300 -0.004 0.000 2.053 238 Y HA -0.234 4.316 4.550 -0.000 0.000 0.277 238 Y C 1.916 177.812 175.900 -0.005 0.000 1.159 238 Y CA 2.071 60.169 58.100 -0.005 0.000 1.125 238 Y CB -0.642 37.815 38.460 -0.005 0.000 0.969 238 Y HN 0.208 nan 8.280 nan 0.000 0.492 239 L N -0.011 121.059 121.223 -0.254 0.000 2.201 239 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 239 L C 2.171 178.880 176.870 -0.268 0.000 1.105 239 L CA 1.523 56.125 54.840 -0.396 0.000 0.775 239 L CB -0.586 41.391 42.059 -0.136 0.000 0.913 239 L HN 0.461 nan 8.230 nan 0.000 0.440 240 I N -2.935 117.544 120.570 -0.152 0.000 3.728 240 I HA 0.231 4.400 4.170 -0.001 0.000 0.307 240 I C 1.293 177.352 176.117 -0.096 0.000 1.276 240 I CA -0.214 61.026 61.300 -0.100 0.000 1.285 240 I CB -0.894 37.075 38.000 -0.052 0.000 1.038 240 I HN -0.078 nan 8.210 nan 0.000 0.445 241 G N 3.616 112.345 108.800 -0.120 0.000 2.380 241 G HA2 0.311 4.270 3.960 -0.001 0.000 0.242 241 G HA3 0.311 4.270 3.960 -0.001 0.000 0.242 241 G C -2.341 172.494 174.900 -0.108 0.000 1.298 241 G CA -0.764 44.281 45.100 -0.091 0.000 0.878 241 G HN 0.184 nan 8.290 nan 0.000 0.542 242 P HA 0.055 nan 4.420 nan 0.000 0.260 242 P C 0.983 178.257 177.300 -0.044 0.000 1.172 242 P CA 1.325 64.394 63.100 -0.052 0.000 0.760 242 P CB 0.895 32.577 31.700 -0.030 0.000 0.773 243 G N 2.684 111.457 108.800 -0.044 0.000 2.316 243 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.203 243 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.203 243 G C 0.631 175.504 174.900 -0.045 0.000 0.999 243 G CA 0.144 45.235 45.100 -0.015 0.000 0.649 243 G HN 0.785 nan 8.290 nan 0.000 0.489 244 A N 0.360 123.086 122.820 -0.156 0.000 2.535 244 A HA 0.823 5.142 4.320 -0.001 0.000 0.273 244 A C 2.023 179.509 177.584 -0.165 0.000 1.267 244 A CA 1.223 53.097 52.037 -0.272 0.000 0.940 244 A CB -0.176 18.416 19.000 -0.680 0.000 1.101 244 A HN 1.606 nan 8.150 nan 0.000 0.521 245 A N -0.106 122.656 122.820 -0.097 0.000 2.015 245 A HA 0.211 4.530 4.320 -0.001 0.000 0.219 245 A C 2.149 179.703 177.584 -0.049 0.000 1.163 245 A CA 1.586 53.583 52.037 -0.068 0.000 0.646 245 A CB -0.406 18.566 19.000 -0.046 0.000 0.806 245 A HN 1.060 nan 8.150 nan 0.000 0.448 246 A N -0.730 122.068 122.820 -0.036 0.000 2.167 246 A HA 0.364 4.684 4.320 -0.001 0.000 0.214 246 A C 0.691 178.266 177.584 -0.014 0.000 1.151 246 A CA 0.495 52.522 52.037 -0.017 0.000 0.735 246 A CB -0.241 18.760 19.000 0.001 0.000 0.802 246 A HN 0.271 nan 8.150 nan 0.000 0.467 247 V N 0.686 120.581 119.914 -0.031 0.000 2.364 247 V HA 0.542 4.661 4.120 -0.001 0.000 0.272 247 V C 0.104 176.177 176.094 -0.036 0.000 1.036 247 V CA 0.091 62.380 62.300 -0.020 0.000 0.880 247 V CB 0.681 32.496 31.823 -0.014 0.000 0.991 247 V HN 0.321 nan 8.190 nan 0.000 0.460 248 T N 3.351 117.891 114.554 -0.023 0.000 2.889 248 T HA 0.582 4.932 4.350 -0.001 0.000 0.315 248 T C 0.171 174.857 174.700 -0.025 0.000 1.291 248 T CA 0.593 62.675 62.100 -0.030 0.000 1.028 248 T CB 1.537 70.383 68.868 -0.036 0.000 1.235 248 T HN 1.925 nan 8.240 nan 0.000 0.491 249 A N 2.218 125.018 122.820 -0.033 0.000 2.860 249 A HA -0.104 4.215 4.320 -0.001 0.000 0.267 249 A C 0.163 177.735 177.584 -0.019 0.000 1.421 249 A CA 1.141 53.157 52.037 -0.034 0.000 0.831 249 A CB -1.910 17.069 19.000 -0.035 0.000 1.041 249 A HN 0.659 nan 8.150 nan 0.000 0.623 250 Q N -1.152 118.640 119.800 -0.014 0.000 2.297 250 Q HA 0.753 5.093 4.340 -0.001 0.000 0.268 250 Q C -0.159 175.831 176.000 -0.016 0.000 1.045 250 Q CA 0.214 56.013 55.803 -0.007 0.000 0.861 250 Q CB 1.992 30.734 28.738 0.007 0.000 1.344 250 Q HN 1.267 nan 8.270 nan 0.000 0.452 251 A N 2.408 125.209 122.820 -0.030 0.000 2.409 251 A HA 0.571 4.891 4.320 -0.001 0.000 0.300 251 A C -1.073 176.470 177.584 -0.067 0.000 1.273 251 A CA -0.493 51.510 52.037 -0.057 0.000 0.774 251 A CB 0.146 19.090 19.000 -0.093 0.000 1.144 251 A HN 0.433 nan 8.150 nan 0.000 0.472 252 L N 2.254 123.452 121.223 -0.041 0.000 2.322 252 L HA 0.443 4.782 4.340 -0.001 0.000 0.279 252 L C -0.060 176.779 176.870 -0.053 0.000 1.036 252 L CA -0.400 54.419 54.840 -0.035 0.000 0.807 252 L CB 1.006 43.071 42.059 0.011 0.000 1.226 252 L HN 0.543 nan 8.230 nan 0.000 0.433 253 N N 1.489 120.150 118.700 -0.065 0.000 2.456 253 N HA 0.466 5.205 4.740 -0.001 0.000 0.288 253 N C -0.924 174.562 175.510 -0.040 0.000 1.059 253 N CA -0.401 52.608 53.050 -0.069 0.000 0.946 253 N CB 2.231 40.663 38.487 -0.091 0.000 1.150 253 N HN 0.260 nan 8.380 nan 0.000 0.479 254 V N 1.334 121.229 119.914 -0.031 0.000 2.320 254 V HA 0.205 4.325 4.120 -0.001 0.000 0.268 254 V C 0.591 176.680 176.094 -0.009 0.000 1.021 254 V CA -0.673 61.618 62.300 -0.015 0.000 0.813 254 V CB 0.133 31.955 31.823 -0.001 0.000 1.054 254 V HN 1.001 nan 8.190 nan 0.000 0.444 255 C N -0.192 119.101 119.300 -0.011 0.000 4.015 255 C HA 0.575 5.035 4.460 -0.001 0.000 0.323 255 C C 1.558 176.550 174.990 0.003 0.000 1.724 255 C CA 0.077 59.086 59.018 -0.016 0.000 1.828 255 C CB -0.104 27.610 27.740 -0.043 0.000 3.083 255 C HN 1.349 nan 8.230 nan 0.000 0.640 256 G N 1.128 109.931 108.800 0.005 0.000 2.203 256 G HA2 0.248 4.207 3.960 -0.001 0.000 0.263 256 G HA3 0.248 4.207 3.960 -0.001 0.000 0.263 256 G C 1.396 176.296 174.900 0.001 0.000 1.012 256 G CA 1.080 46.183 45.100 0.005 0.000 0.749 256 G HN 2.425 nan 8.290 nan 0.000 0.512 257 G N -1.999 106.799 108.800 -0.002 0.000 2.175 257 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.244 257 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.244 257 G C 1.091 175.995 174.900 0.006 0.000 0.982 257 G CA 0.882 45.982 45.100 0.000 0.000 0.641 257 G HN 1.470 nan 8.290 nan 0.000 0.527 258 L N 1.405 122.632 121.223 0.007 0.000 2.156 258 L HA 0.420 4.759 4.340 -0.001 0.000 0.208 258 L C 1.922 178.792 176.870 -0.000 0.000 1.095 258 L CA 2.103 56.950 54.840 0.013 0.000 0.770 258 L CB -0.500 41.565 42.059 0.011 0.000 0.914 258 L HN 0.473 nan 8.230 nan 0.000 0.439 259 G N -0.981 107.805 108.800 -0.023 0.000 2.370 259 G HA2 0.132 4.092 3.960 -0.001 0.000 0.272 259 G HA3 0.132 4.092 3.960 -0.001 0.000 0.272 259 G C 0.245 175.151 174.900 0.010 0.000 1.208 259 G CA -0.310 44.769 45.100 -0.036 0.000 0.856 259 G HN 0.293 nan 8.290 nan 0.000 0.500 260 N N -0.036 118.712 118.700 0.079 0.000 2.463 260 N HA 0.142 4.882 4.740 -0.001 0.000 0.181 260 N C -0.159 175.494 175.510 0.239 0.000 1.078 260 N CA 0.784 53.921 53.050 0.146 0.000 0.902 260 N CB 0.029 38.619 38.487 0.171 0.000 0.970 260 N HN 0.755 nan 8.380 nan 0.000 0.451 261 Y N 0.000 120.295 120.300 -0.009 0.000 2.660 261 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 261 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 261 Y CB 0.000 38.457 38.460 -0.006 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758