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 2d4v_1_A DATA FIRST_RESID 3 DATA SEQUENCE THIQKPATGS PLTLLNGVLQ VPDQPIIPFI EGDGIGCDVT PAMRSVVDAA DATA SEQUENCE VAKVYGGQRQ IAWMELFAGQ KAVQLYGEGQ YLPDETMAAI REYKVAIKGP DATA SEQUENCE LETPVGGGIR SLNVAMRQDL DLYVCLRPVR YFEGTPSPMR HPEKVDMVIF DATA SEQUENCE RENSEDIYAG IEWPAGSPEA EKIIRFLREE MGVTKIRFPD SSAIGIKPVS DATA SEQUENCE TEGSERLIRR TIQYALEHGK PSVSLVHKGN IMKFTEGGFR DWGYALAERE DATA SEQUENCE FAGRVFTWRQ KAAISKAEGK AAGQKAEQQA IADGKLIIKD VIADNFLQQI DATA SEQUENCE LLRPEDYSVV ATLNLNGDYV SDALAAEVGG IGMAPGANLS DTHAIFEATH DATA SEQUENCE GTAPDIAGQG KANPSSLILS AVMMLEHLGW GEAAQAIVAA MNATIAAGEV DATA SEQUENCE TGDLAALRGD VPALSTTEFT AALIRRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.463 174.700 -0.396 0.000 1.109 3 T CA 0.000 62.009 62.100 -0.151 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 4 H N 2.286 121.333 119.070 -0.039 0.000 3.052 4 H HA 0.439 4.995 4.556 0.001 0.000 0.257 4 H C 0.443 175.852 175.328 0.135 0.000 1.193 4 H CA -0.159 55.824 56.048 -0.109 0.000 1.072 4 H CB 0.498 29.952 29.762 -0.514 0.000 1.685 4 H HN 0.620 nan 8.280 nan 0.000 0.630 5 I N -1.482 119.248 120.570 0.267 0.000 2.562 5 I HA 0.566 4.736 4.170 0.001 0.000 0.301 5 I C -0.877 175.333 176.117 0.155 0.000 1.003 5 I CA -1.144 60.314 61.300 0.263 0.000 1.127 5 I CB 2.044 40.193 38.000 0.248 0.000 1.304 5 I HN -0.161 nan 8.210 nan 0.000 0.446 6 Q N 4.653 124.529 119.800 0.127 0.000 2.309 6 Q HA 0.290 4.630 4.340 0.001 0.000 0.270 6 Q C -1.166 174.874 176.000 0.066 0.000 1.023 6 Q CA -0.632 55.226 55.803 0.092 0.000 0.758 6 Q CB 2.089 30.881 28.738 0.090 0.000 1.247 6 Q HN 0.810 nan 8.270 nan 0.000 0.455 7 K N 4.886 125.325 120.400 0.066 0.000 2.412 7 K HA 0.213 4.533 4.320 0.001 0.000 0.281 7 K C -2.122 174.498 176.600 0.034 0.000 1.027 7 K CA -1.102 55.210 56.287 0.041 0.000 0.989 7 K CB 0.362 32.919 32.500 0.094 0.000 0.935 7 K HN 0.281 nan 8.250 nan 0.000 0.475 8 P HA -0.052 nan 4.420 nan 0.000 0.267 8 P C -0.341 176.978 177.300 0.032 0.000 1.200 8 P CA 0.101 63.218 63.100 0.028 0.000 0.772 8 P CB 0.889 32.596 31.700 0.011 0.000 0.855 9 A N 2.716 125.559 122.820 0.039 0.000 1.968 9 A HA -0.085 4.235 4.320 0.001 0.000 0.217 9 A C 1.526 179.129 177.584 0.031 0.000 1.169 9 A CA 2.012 54.071 52.037 0.037 0.000 0.638 9 A CB -1.234 17.788 19.000 0.037 0.000 0.812 9 A HN 0.610 nan 8.150 nan 0.000 0.446 10 T N -3.210 111.361 114.554 0.028 0.000 3.054 10 T HA 0.433 4.783 4.350 0.001 0.000 0.255 10 T C 0.846 175.557 174.700 0.018 0.000 1.035 10 T CA 0.281 62.395 62.100 0.023 0.000 0.941 10 T CB 0.264 69.146 68.868 0.023 0.000 1.026 10 T HN 0.401 nan 8.240 nan 0.000 0.533 11 G N 0.619 109.427 108.800 0.013 0.000 2.504 11 G HA2 0.548 4.509 3.960 0.001 0.000 0.288 11 G HA3 0.548 4.509 3.960 0.001 0.000 0.288 11 G C -0.900 174.015 174.900 0.024 0.000 1.182 11 G CA -0.550 44.551 45.100 0.002 0.000 0.894 11 G HN 0.279 nan 8.290 nan 0.000 0.521 12 S N 1.241 116.957 115.700 0.027 0.000 2.571 12 S HA 0.592 5.063 4.470 0.001 0.000 0.284 12 S C -2.680 171.966 174.600 0.076 0.000 1.128 12 S CA -0.728 57.504 58.200 0.055 0.000 0.970 12 S CB 2.563 65.787 63.200 0.040 0.000 1.039 12 S HN 0.453 nan 8.310 nan 0.000 0.485 13 P HA 0.202 nan 4.420 nan 0.000 0.272 13 P C -0.659 176.700 177.300 0.099 0.000 1.223 13 P CA -0.383 62.849 63.100 0.220 0.000 0.784 13 P CB 0.329 32.163 31.700 0.224 0.000 0.923 14 L N 1.462 122.738 121.223 0.088 0.000 2.439 14 L HA 0.372 4.712 4.340 0.001 0.000 0.269 14 L C 1.219 178.090 176.870 0.002 0.000 1.179 14 L CA 0.282 55.133 54.840 0.018 0.000 0.828 14 L CB 0.053 42.111 42.059 -0.001 0.000 1.106 14 L HN 0.503 nan 8.230 nan 0.000 0.467 15 T N -0.227 114.317 114.554 -0.018 0.000 2.883 15 T HA 0.697 5.047 4.350 0.001 0.000 0.296 15 T C -0.740 173.939 174.700 -0.034 0.000 1.117 15 T CA -0.923 61.160 62.100 -0.027 0.000 1.006 15 T CB 1.587 70.445 68.868 -0.016 0.000 1.191 15 T HN 0.321 nan 8.240 nan 0.000 0.508 16 L N 1.884 123.088 121.223 -0.032 0.000 2.325 16 L HA 0.607 4.948 4.340 0.001 0.000 0.281 16 L C -0.863 176.000 176.870 -0.012 0.000 1.004 16 L CA -0.968 53.857 54.840 -0.025 0.000 0.823 16 L CB 1.738 43.782 42.059 -0.025 0.000 1.236 16 L HN 0.474 nan 8.230 nan 0.000 0.415 17 L N 5.659 126.876 121.223 -0.009 0.000 2.406 17 L HA 0.422 4.763 4.340 0.001 0.000 0.270 17 L C -0.483 176.386 176.870 -0.001 0.000 0.982 17 L CA -0.283 54.554 54.840 -0.005 0.000 0.843 17 L CB 1.340 43.395 42.059 -0.005 0.000 1.225 17 L HN 0.807 nan 8.230 nan 0.000 0.412 18 N N 4.769 123.470 118.700 0.002 0.000 2.689 18 N HA -0.254 4.486 4.740 0.001 0.000 0.263 18 N C 0.931 176.445 175.510 0.006 0.000 0.987 18 N CA 1.040 54.093 53.050 0.004 0.000 0.782 18 N CB -1.013 37.476 38.487 0.003 0.000 0.903 18 N HN 1.157 nan 8.380 nan 0.000 0.547 19 G N -2.267 106.538 108.800 0.008 0.000 3.400 19 G HA2 -0.337 3.623 3.960 0.001 0.000 0.209 19 G HA3 -0.337 3.623 3.960 0.001 0.000 0.209 19 G C -0.012 174.890 174.900 0.004 0.000 1.411 19 G CA 0.029 45.135 45.100 0.011 0.000 0.917 19 G HN 0.495 nan 8.290 nan 0.000 0.570 20 V N 2.748 122.661 119.914 -0.003 0.000 2.715 20 V HA 0.502 4.622 4.120 0.001 0.000 0.299 20 V C 0.856 176.935 176.094 -0.025 0.000 1.054 20 V CA 0.162 62.454 62.300 -0.014 0.000 1.077 20 V CB 1.493 33.309 31.823 -0.012 0.000 0.972 20 V HN 0.746 nan 8.190 nan 0.000 0.484 21 L N 5.390 126.586 121.223 -0.046 0.000 2.315 21 L HA 0.326 4.666 4.340 0.001 0.000 0.283 21 L C 0.193 177.032 176.870 -0.051 0.000 1.089 21 L CA 0.340 55.143 54.840 -0.061 0.000 0.833 21 L CB 0.725 42.718 42.059 -0.110 0.000 1.170 21 L HN 0.626 nan 8.230 nan 0.000 0.442 22 Q N 4.884 124.662 119.800 -0.036 0.000 2.279 22 Q HA 0.345 4.686 4.340 0.001 0.000 0.256 22 Q C -0.938 175.047 176.000 -0.025 0.000 0.937 22 Q CA -0.276 55.513 55.803 -0.022 0.000 0.933 22 Q CB 1.838 30.569 28.738 -0.012 0.000 1.189 22 Q HN 0.504 nan 8.270 nan 0.000 0.417 23 V N 5.437 125.343 119.914 -0.013 0.000 2.284 23 V HA 0.252 4.372 4.120 0.001 0.000 0.274 23 V C -2.036 174.089 176.094 0.051 0.000 1.023 23 V CA -1.657 60.633 62.300 -0.017 0.000 0.808 23 V CB 1.154 32.947 31.823 -0.050 0.000 1.035 23 V HN 0.607 nan 8.190 nan 0.000 0.445 24 P HA 0.168 nan 4.420 nan 0.000 0.270 24 P C 0.488 177.879 177.300 0.152 0.000 1.223 24 P CA -0.183 62.956 63.100 0.065 0.000 0.785 24 P CB 0.846 32.570 31.700 0.039 0.000 0.923 25 D N -0.106 120.365 120.400 0.119 0.000 2.264 25 D HA -0.095 4.546 4.640 0.001 0.000 0.208 25 D C 0.398 176.811 176.300 0.189 0.000 0.966 25 D CA 1.367 55.446 54.000 0.131 0.000 0.864 25 D CB 0.135 40.919 40.800 -0.028 0.000 0.933 25 D HN 0.476 nan 8.370 nan 0.000 0.499 26 Q N 0.663 120.533 119.800 0.117 0.000 2.849 26 Q HA 0.224 4.564 4.340 0.001 0.000 0.289 26 Q C -2.504 173.509 176.000 0.021 0.000 1.012 26 Q CA -1.629 54.221 55.803 0.079 0.000 0.899 26 Q CB 2.039 30.797 28.738 0.034 0.000 1.235 26 Q HN 0.097 nan 8.270 nan 0.000 0.457 27 P HA 0.095 nan 4.420 nan 0.000 0.275 27 P C -0.151 177.053 177.300 -0.161 0.000 1.227 27 P CA 0.025 63.064 63.100 -0.102 0.000 0.781 27 P CB 1.037 32.599 31.700 -0.229 0.000 0.906 28 I N 3.940 124.436 120.570 -0.124 0.000 2.396 28 I HA 0.171 4.342 4.170 0.001 0.000 0.289 28 I C 0.374 176.361 176.117 -0.216 0.000 1.056 28 I CA 0.017 61.198 61.300 -0.199 0.000 1.365 28 I CB 0.164 38.001 38.000 -0.272 0.000 1.407 28 I HN 0.079 nan 8.210 nan 0.000 0.509 29 I N 8.992 129.425 120.570 -0.227 0.000 2.420 29 I HA 0.340 4.511 4.170 0.001 0.000 0.282 29 I C -2.388 173.767 176.117 0.063 0.000 1.019 29 I CA -2.362 58.854 61.300 -0.139 0.000 1.130 29 I CB 1.223 39.024 38.000 -0.331 0.000 1.262 29 I HN 0.155 nan 8.210 nan 0.000 0.454 30 P HA 0.192 nan 4.420 nan 0.000 0.268 30 P C -0.843 176.620 177.300 0.271 0.000 1.205 30 P CA 0.290 63.446 63.100 0.093 0.000 0.771 30 P CB 0.339 32.068 31.700 0.048 0.000 0.858 31 F N 1.193 121.192 119.950 0.082 0.000 2.588 31 F HA 0.745 5.272 4.527 0.001 0.000 0.310 31 F C -1.456 174.315 175.800 -0.047 0.000 1.082 31 F CA -1.336 56.704 58.000 0.067 0.000 0.929 31 F CB 1.221 40.281 39.000 0.100 0.000 1.254 31 F HN 0.038 nan 8.300 nan 0.000 0.455 32 I N 2.945 123.496 120.570 -0.032 0.000 2.406 32 I HA 0.249 4.420 4.170 0.001 0.000 0.290 32 I C 0.869 177.013 176.117 0.046 0.000 0.999 32 I CA -0.515 60.699 61.300 -0.144 0.000 1.124 32 I CB 2.034 39.996 38.000 -0.064 0.000 1.289 32 I HN 0.974 nan 8.210 nan 0.000 0.441 33 E N 4.971 125.181 120.200 0.017 0.000 2.038 33 E HA -0.001 4.349 4.350 0.001 0.000 0.195 33 E C 0.785 177.440 176.600 0.093 0.000 1.000 33 E CA 1.203 57.676 56.400 0.123 0.000 0.803 33 E CB 0.132 29.896 29.700 0.108 0.000 0.750 33 E HN 0.914 nan 8.360 nan 0.000 0.448 34 G N 0.636 109.480 108.800 0.072 0.000 2.629 34 G HA2 -0.132 3.829 3.960 0.001 0.000 0.686 34 G HA3 -0.132 3.829 3.960 0.001 0.000 0.686 34 G C -1.166 173.781 174.900 0.077 0.000 1.232 34 G CA -0.297 44.847 45.100 0.072 0.000 0.803 34 G HN 0.222 nan 8.290 nan 0.000 0.638 35 D N 0.418 120.864 120.400 0.076 0.000 2.377 35 D HA 0.538 5.179 4.640 0.001 0.000 0.245 35 D C 1.638 177.977 176.300 0.066 0.000 1.196 35 D CA 1.391 55.434 54.000 0.072 0.000 0.962 35 D CB 0.748 41.592 40.800 0.073 0.000 1.127 35 D HN 1.653 nan 8.370 nan 0.000 0.471 36 G N 1.002 109.835 108.800 0.054 0.000 2.685 36 G HA2 -0.368 3.593 3.960 0.001 0.000 0.329 36 G HA3 -0.368 3.593 3.960 0.001 0.000 0.329 36 G C 1.231 176.155 174.900 0.041 0.000 1.271 36 G CA 0.912 46.037 45.100 0.042 0.000 1.003 36 G HN 0.708 nan 8.290 nan 0.000 0.549 37 I N 0.321 120.914 120.570 0.038 0.000 3.083 37 I HA 0.267 4.438 4.170 0.001 0.000 0.273 37 I C 2.391 178.543 176.117 0.057 0.000 1.297 37 I CA 1.611 62.927 61.300 0.026 0.000 1.452 37 I CB -0.867 37.122 38.000 -0.018 0.000 1.078 37 I HN 0.571 nan 8.210 nan 0.000 0.484 38 G N 2.048 110.896 108.800 0.081 0.000 2.475 38 G HA2 -0.355 3.606 3.960 0.001 0.000 0.220 38 G HA3 -0.355 3.606 3.960 0.001 0.000 0.220 38 G C 1.728 176.666 174.900 0.062 0.000 1.125 38 G CA 1.107 46.258 45.100 0.085 0.000 0.755 38 G HN 0.784 nan 8.290 nan 0.000 0.565 39 C N -0.852 118.478 119.300 0.051 0.000 2.437 39 C HA 0.134 4.594 4.460 0.001 0.000 0.283 39 C C 1.875 176.878 174.990 0.021 0.000 1.424 39 C CA 0.704 59.746 59.018 0.041 0.000 1.782 39 C CB -0.414 27.349 27.740 0.039 0.000 1.833 39 C HN 0.334 nan 8.230 nan 0.000 0.532 40 D N 1.328 121.739 120.400 0.018 0.000 2.490 40 D HA 0.000 4.641 4.640 0.001 0.000 0.244 40 D C 2.559 178.862 176.300 0.006 0.000 0.979 40 D CA 1.808 55.811 54.000 0.006 0.000 0.924 40 D CB -0.042 40.757 40.800 -0.002 0.000 1.075 40 D HN 0.574 nan 8.370 nan 0.000 0.488 41 V N -0.592 119.336 119.914 0.024 0.000 2.591 41 V HA -0.045 4.075 4.120 0.001 0.000 0.249 41 V C 2.168 178.265 176.094 0.005 0.000 1.053 41 V CA 1.395 63.717 62.300 0.036 0.000 1.068 41 V CB -0.849 31.030 31.823 0.093 0.000 0.689 41 V HN -0.038 nan 8.190 nan 0.000 0.462 42 T N 1.485 116.034 114.554 -0.008 0.000 2.737 42 T HA 0.001 4.352 4.350 0.001 0.000 0.265 42 T C 0.019 174.598 174.700 -0.202 0.000 1.038 42 T CA 2.327 64.382 62.100 -0.077 0.000 1.144 42 T CB -1.157 67.710 68.868 -0.001 0.000 0.866 42 T HN 0.497 nan 8.240 nan 0.000 0.434 43 P HA 0.028 nan 4.420 nan 0.000 0.217 43 P C 1.438 178.638 177.300 -0.166 0.000 1.150 43 P CA 1.128 64.109 63.100 -0.199 0.000 0.832 43 P CB -0.207 31.430 31.700 -0.105 0.000 0.787 44 A N -0.072 122.693 122.820 -0.091 0.000 1.877 44 A HA -0.216 4.104 4.320 0.001 0.000 0.216 44 A C 2.229 179.776 177.584 -0.061 0.000 1.186 44 A CA 2.011 54.019 52.037 -0.048 0.000 0.620 44 A CB -1.621 17.385 19.000 0.010 0.000 0.822 44 A HN 0.093 nan 8.150 nan 0.000 0.443 45 M N -0.082 119.469 119.600 -0.080 0.000 2.080 45 M HA -0.176 4.305 4.480 0.001 0.000 0.260 45 M C 2.164 178.379 176.300 -0.141 0.000 1.068 45 M CA 1.922 57.179 55.300 -0.072 0.000 1.109 45 M CB -0.750 31.809 32.600 -0.067 0.000 1.342 45 M HN 0.454 nan 8.290 nan 0.000 0.405 46 R N -0.438 119.840 120.500 -0.369 0.000 2.081 46 R HA -0.100 4.241 4.340 0.001 0.000 0.235 46 R C 2.286 178.476 176.300 -0.184 0.000 1.131 46 R CA 1.884 57.651 56.100 -0.554 0.000 0.960 46 R CB -0.542 29.076 30.300 -1.137 0.000 0.856 46 R HN 0.430 nan 8.270 nan 0.000 0.436 47 S N 0.422 116.035 115.700 -0.145 0.000 2.370 47 S HA -0.118 4.353 4.470 0.001 0.000 0.226 47 S C 2.130 176.757 174.600 0.044 0.000 1.033 47 S CA 1.367 59.543 58.200 -0.039 0.000 1.011 47 S CB -0.189 62.986 63.200 -0.041 0.000 0.852 47 S HN 0.082 nan 8.310 nan 0.000 0.457 48 V N 1.271 121.219 119.914 0.058 0.000 2.307 48 V HA -0.110 4.010 4.120 0.001 0.000 0.245 48 V C 2.326 178.516 176.094 0.161 0.000 1.045 48 V CA 1.288 63.684 62.300 0.159 0.000 1.024 48 V CB -0.694 31.203 31.823 0.123 0.000 0.651 48 V HN 0.324 nan 8.190 nan 0.000 0.449 49 V N 0.240 120.236 119.914 0.137 0.000 2.295 49 V HA -0.281 3.839 4.120 0.001 0.000 0.246 49 V C 2.316 178.491 176.094 0.136 0.000 1.049 49 V CA 2.323 64.722 62.300 0.165 0.000 1.024 49 V CB -0.722 31.289 31.823 0.314 0.000 0.648 49 V HN 0.539 nan 8.190 nan 0.000 0.447 50 D N 0.223 120.735 120.400 0.187 0.000 2.123 50 D HA -0.145 4.495 4.640 0.001 0.000 0.196 50 D C 2.183 178.501 176.300 0.029 0.000 0.992 50 D CA 1.682 55.774 54.000 0.154 0.000 0.833 50 D CB -0.349 40.559 40.800 0.180 0.000 0.954 50 D HN 0.447 nan 8.370 nan 0.000 0.455 51 A N 0.751 123.574 122.820 0.005 0.000 1.898 51 A HA 0.001 4.321 4.320 0.001 0.000 0.216 51 A C 2.295 179.631 177.584 -0.412 0.000 1.181 51 A CA 2.142 54.140 52.037 -0.065 0.000 0.620 51 A CB -0.739 18.359 19.000 0.164 0.000 0.819 51 A HN 0.232 nan 8.150 nan 0.000 0.442 52 A N -0.526 121.884 122.820 -0.683 0.000 1.877 52 A HA -0.012 4.308 4.320 0.001 0.000 0.216 52 A C 2.232 179.514 177.584 -0.504 0.000 1.186 52 A CA 1.824 53.268 52.037 -0.988 0.000 0.620 52 A CB -1.013 17.553 19.000 -0.723 0.000 0.822 52 A HN 0.393 nan 8.150 nan 0.000 0.443 53 V N -0.104 119.665 119.914 -0.242 0.000 2.343 53 V HA -0.252 3.868 4.120 0.001 0.000 0.247 53 V C 3.046 179.048 176.094 -0.153 0.000 1.051 53 V CA 1.971 64.198 62.300 -0.121 0.000 1.036 53 V CB -1.207 30.685 31.823 0.114 0.000 0.654 53 V HN 0.622 nan 8.190 nan 0.000 0.451 54 A N 0.054 122.799 122.820 -0.125 0.000 1.933 54 A HA -0.248 4.073 4.320 0.001 0.000 0.218 54 A C 2.221 179.720 177.584 -0.142 0.000 1.175 54 A CA 2.235 54.216 52.037 -0.093 0.000 0.628 54 A CB -0.446 18.522 19.000 -0.053 0.000 0.814 54 A HN 0.495 nan 8.150 nan 0.000 0.444 55 K N 0.283 120.550 120.400 -0.222 0.000 2.001 55 K HA -0.109 4.212 4.320 0.001 0.000 0.208 55 K C 1.773 178.221 176.600 -0.254 0.000 1.048 55 K CA 2.142 58.300 56.287 -0.214 0.000 0.932 55 K CB -0.670 31.672 32.500 -0.264 0.000 0.715 55 K HN 0.470 nan 8.250 nan 0.000 0.437 56 V N -1.746 117.915 119.914 -0.422 0.000 2.871 56 V HA 0.003 4.123 4.120 0.001 0.000 0.256 56 V C 1.131 176.890 176.094 -0.559 0.000 1.082 56 V CA 1.027 62.992 62.300 -0.557 0.000 1.105 56 V CB -0.731 30.587 31.823 -0.841 0.000 0.713 56 V HN 0.224 nan 8.190 nan 0.000 0.473 57 Y N 1.209 121.398 120.300 -0.186 0.000 2.500 57 Y HA 0.652 5.202 4.550 0.001 0.000 0.246 57 Y C 2.053 177.858 175.900 -0.159 0.000 1.146 57 Y CA -0.620 57.355 58.100 -0.207 0.000 1.230 57 Y CB 0.242 38.506 38.460 -0.327 0.000 1.214 57 Y HN 0.339 nan 8.280 nan 0.000 0.526 58 G N 0.301 109.089 108.800 -0.020 0.000 2.155 58 G HA2 -0.115 3.845 3.960 0.001 0.000 0.257 58 G HA3 -0.115 3.845 3.960 0.001 0.000 0.257 58 G C 1.296 176.183 174.900 -0.021 0.000 0.983 58 G CA 0.681 45.765 45.100 -0.027 0.000 0.676 58 G HN 1.228 nan 8.290 nan 0.000 0.528 59 G N -1.424 107.365 108.800 -0.018 0.000 2.195 59 G HA2 -0.160 3.800 3.960 0.001 0.000 0.224 59 G HA3 -0.160 3.800 3.960 0.001 0.000 0.224 59 G C 0.951 175.826 174.900 -0.041 0.000 0.990 59 G CA 1.199 46.286 45.100 -0.022 0.000 0.639 59 G HN 1.409 nan 8.290 nan 0.000 0.514 60 Q N 0.523 120.287 119.800 -0.060 0.000 2.226 60 Q HA 0.098 4.438 4.340 0.001 0.000 0.204 60 Q C 1.297 177.200 176.000 -0.161 0.000 0.975 60 Q CA 1.489 57.230 55.803 -0.103 0.000 0.866 60 Q CB -0.045 28.618 28.738 -0.126 0.000 0.915 60 Q HN 0.721 nan 8.270 nan 0.000 0.440 61 R N -0.347 120.029 120.500 -0.207 0.000 2.750 61 R HA 0.557 4.898 4.340 0.001 0.000 0.281 61 R C -1.189 175.052 176.300 -0.097 0.000 0.972 61 R CA -0.540 55.384 56.100 -0.293 0.000 0.912 61 R CB 1.897 31.647 30.300 -0.917 0.000 1.187 61 R HN 0.028 nan 8.270 nan 0.000 0.464 62 Q N 2.669 122.504 119.800 0.059 0.000 2.364 62 Q HA 0.247 4.587 4.340 0.001 0.000 0.251 62 Q C -1.375 174.691 176.000 0.109 0.000 0.927 62 Q CA -0.494 55.370 55.803 0.101 0.000 0.924 62 Q CB 1.637 30.401 28.738 0.043 0.000 1.419 62 Q HN 0.607 nan 8.270 nan 0.000 0.427 63 I N 2.622 123.201 120.570 0.015 0.000 2.668 63 I HA 0.104 4.274 4.170 0.001 0.000 0.285 63 I C 0.363 176.226 176.117 -0.422 0.000 1.168 63 I CA 0.376 61.458 61.300 -0.363 0.000 1.424 63 I CB 0.984 38.468 38.000 -0.860 0.000 1.377 63 I HN 0.656 nan 8.210 nan 0.000 0.560 64 A N 8.018 130.639 122.820 -0.332 0.000 2.621 64 A HA 0.308 4.628 4.320 0.001 0.000 0.329 64 A C -0.838 176.645 177.584 -0.168 0.000 1.458 64 A CA -0.524 51.407 52.037 -0.176 0.000 1.052 64 A CB -0.356 18.593 19.000 -0.084 0.000 1.142 64 A HN 0.697 nan 8.150 nan 0.000 0.523 65 W N 1.843 123.156 121.300 0.022 0.000 2.210 65 W HA 0.409 5.069 4.660 0.001 0.000 0.330 65 W C 0.521 177.131 176.519 0.152 0.000 1.334 65 W CA 0.064 57.462 57.345 0.087 0.000 1.227 65 W CB 0.513 29.973 29.460 0.000 0.000 1.178 65 W HN 0.558 nan 8.180 nan 0.000 0.560 66 M N 3.373 123.233 119.600 0.433 0.000 2.151 66 M HA 0.241 4.721 4.480 0.001 0.000 0.290 66 M C -0.763 175.493 176.300 -0.075 0.000 0.965 66 M CA -0.513 54.875 55.300 0.147 0.000 0.930 66 M CB 1.292 33.843 32.600 -0.081 0.000 1.560 66 M HN 0.523 nan 8.290 nan 0.000 0.438 67 E N 4.727 124.744 120.200 -0.304 0.000 2.316 67 E HA 0.416 4.766 4.350 0.001 0.000 0.275 67 E C -1.578 174.556 176.600 -0.776 0.000 1.029 67 E CA -0.214 55.562 56.400 -1.041 0.000 0.871 67 E CB 0.903 30.041 29.700 -0.938 0.000 1.022 67 E HN 0.734 nan 8.360 nan 0.000 0.418 68 L N 3.930 124.642 121.223 -0.851 0.000 2.303 68 L HA 0.560 4.900 4.340 0.001 0.000 0.266 68 L C -0.751 175.663 176.870 -0.759 0.000 1.011 68 L CA -1.069 53.453 54.840 -0.531 0.000 0.818 68 L CB 1.130 43.058 42.059 -0.218 0.000 1.326 68 L HN 0.565 nan 8.230 nan 0.000 0.435 69 F N 0.370 120.299 119.950 -0.035 0.000 2.546 69 F HA 0.820 5.348 4.527 0.001 0.000 0.320 69 F C 0.176 175.932 175.800 -0.073 0.000 1.076 69 F CA -0.572 57.411 58.000 -0.029 0.000 0.928 69 F CB 2.124 41.178 39.000 0.090 0.000 1.189 69 F HN 0.461 nan 8.300 nan 0.000 0.465 70 A N 1.104 124.007 122.820 0.137 0.000 2.608 70 A HA 0.795 5.115 4.320 0.001 0.000 0.292 70 A C -0.141 177.507 177.584 0.107 0.000 1.066 70 A CA -0.208 51.874 52.037 0.075 0.000 0.676 70 A CB 0.924 19.950 19.000 0.044 0.000 1.277 70 A HN 1.856 nan 8.150 nan 0.000 0.413 71 G N 0.267 109.153 108.800 0.144 0.000 2.562 71 G HA2 -0.208 3.752 3.960 0.001 0.000 0.250 71 G HA3 -0.208 3.752 3.960 0.001 0.000 0.250 71 G C 0.653 175.614 174.900 0.103 0.000 1.269 71 G CA 0.868 46.089 45.100 0.201 0.000 0.919 71 G HN 1.136 nan 8.290 nan 0.000 0.574 72 Q N -0.335 119.524 119.800 0.098 0.000 2.112 72 Q HA -0.117 4.224 4.340 0.001 0.000 0.206 72 Q C 2.660 178.660 176.000 0.001 0.000 0.987 72 Q CA 1.991 57.807 55.803 0.023 0.000 0.858 72 Q CB -0.141 28.628 28.738 0.051 0.000 0.905 72 Q HN 0.581 nan 8.270 nan 0.000 0.420 73 K N 0.058 120.495 120.400 0.062 0.000 2.097 73 K HA -0.140 4.181 4.320 0.001 0.000 0.206 73 K C 1.975 178.606 176.600 0.052 0.000 1.049 73 K CA 1.049 57.389 56.287 0.090 0.000 0.933 73 K CB -0.081 32.550 32.500 0.219 0.000 0.717 73 K HN 0.213 nan 8.250 nan 0.000 0.442 74 A N 0.367 123.237 122.820 0.083 0.000 1.873 74 A HA -0.090 4.230 4.320 0.001 0.000 0.215 74 A C 2.188 179.769 177.584 -0.005 0.000 1.186 74 A CA 1.345 53.420 52.037 0.063 0.000 0.616 74 A CB -0.563 18.417 19.000 -0.032 0.000 0.823 74 A HN 0.133 nan 8.150 nan 0.000 0.442 75 V N 0.191 120.019 119.914 -0.144 0.000 2.332 75 V HA -0.283 3.838 4.120 0.001 0.000 0.248 75 V C 2.716 178.731 176.094 -0.131 0.000 1.055 75 V CA 2.092 64.262 62.300 -0.217 0.000 1.038 75 V CB -0.759 30.827 31.823 -0.395 0.000 0.651 75 V HN 0.548 nan 8.190 nan 0.000 0.450 76 Q N -1.114 118.615 119.800 -0.118 0.000 2.170 76 Q HA -0.130 4.210 4.340 0.001 0.000 0.203 76 Q C 2.129 178.021 176.000 -0.180 0.000 0.976 76 Q CA 1.374 57.104 55.803 -0.121 0.000 0.858 76 Q CB -0.180 28.500 28.738 -0.097 0.000 0.907 76 Q HN 0.488 nan 8.270 nan 0.000 0.433 77 L N -1.561 119.520 121.223 -0.236 0.000 2.354 77 L HA -0.003 4.338 4.340 0.001 0.000 0.212 77 L C 1.159 177.688 176.870 -0.569 0.000 1.091 77 L CA 1.159 55.702 54.840 -0.495 0.000 0.828 77 L CB 0.025 41.637 42.059 -0.745 0.000 0.973 77 L HN 0.088 nan 8.230 nan 0.000 0.461 78 Y N -0.969 119.145 120.300 -0.309 0.000 2.498 78 Y HA 0.577 5.127 4.550 0.001 0.000 0.259 78 Y C 1.276 177.115 175.900 -0.101 0.000 1.086 78 Y CA 0.179 58.184 58.100 -0.158 0.000 1.287 78 Y CB 0.337 38.745 38.460 -0.087 0.000 1.146 78 Y HN 0.056 nan 8.280 nan 0.000 0.523 79 G N 0.310 109.116 108.800 0.010 0.000 2.479 79 G HA2 -0.098 3.862 3.960 0.001 0.000 0.686 79 G HA3 -0.098 3.862 3.960 0.001 0.000 0.686 79 G C -1.356 173.509 174.900 -0.058 0.000 1.295 79 G CA -1.304 43.783 45.100 -0.022 0.000 0.922 79 G HN -0.151 nan 8.290 nan 0.000 0.582 80 E N 0.191 120.358 120.200 -0.055 0.000 2.442 80 E HA 0.423 4.774 4.350 0.001 0.000 0.262 80 E C 1.522 178.091 176.600 -0.050 0.000 1.004 80 E CA 1.267 57.625 56.400 -0.070 0.000 0.928 80 E CB 0.488 30.173 29.700 -0.024 0.000 0.937 80 E HN 2.268 nan 8.360 nan 0.000 0.446 81 G N 2.981 111.739 108.800 -0.069 0.000 2.189 81 G HA2 -0.302 3.658 3.960 0.001 0.000 0.267 81 G HA3 -0.302 3.658 3.960 0.001 0.000 0.267 81 G C 0.255 175.183 174.900 0.046 0.000 0.975 81 G CA 0.183 45.328 45.100 0.075 0.000 0.644 81 G HN 0.399 nan 8.290 nan 0.000 0.537 82 Q N 0.057 119.795 119.800 -0.105 0.000 3.122 82 Q HA 0.435 4.776 4.340 0.001 0.000 0.360 82 Q C 0.914 176.823 176.000 -0.151 0.000 1.300 82 Q CA -0.417 55.336 55.803 -0.083 0.000 0.982 82 Q CB -0.425 28.290 28.738 -0.038 0.000 1.534 82 Q HN 0.681 nan 8.270 nan 0.000 0.474 83 Y N -0.110 120.161 120.300 -0.048 0.000 2.373 83 Y HA -0.085 4.466 4.550 0.001 0.000 0.293 83 Y C 0.938 176.797 175.900 -0.069 0.000 1.129 83 Y CA 0.588 58.662 58.100 -0.043 0.000 1.226 83 Y CB 0.643 39.088 38.460 -0.025 0.000 1.000 83 Y HN 0.191 nan 8.280 nan 0.000 0.549 84 L N 1.400 122.657 121.223 0.057 0.000 2.470 84 L HA 0.484 4.824 4.340 0.001 0.000 0.256 84 L C -2.855 173.962 176.870 -0.089 0.000 1.357 84 L CA -2.385 52.446 54.840 -0.017 0.000 0.902 84 L CB 0.342 42.411 42.059 0.018 0.000 1.121 84 L HN -0.255 nan 8.230 nan 0.000 0.507 85 P HA 0.145 nan 4.420 nan 0.000 0.266 85 P C 0.182 177.420 177.300 -0.104 0.000 1.195 85 P CA 0.033 62.971 63.100 -0.271 0.000 0.768 85 P CB 0.813 32.075 31.700 -0.729 0.000 0.838 86 D N 1.452 121.831 120.400 -0.035 0.000 2.149 86 D HA -0.199 4.441 4.640 0.001 0.000 0.198 86 D C 1.639 177.955 176.300 0.026 0.000 0.990 86 D CA 1.500 55.503 54.000 0.004 0.000 0.839 86 D CB -0.262 40.552 40.800 0.023 0.000 0.948 86 D HN 0.671 nan 8.370 nan 0.000 0.460 87 E N 0.006 120.240 120.200 0.056 0.000 2.268 87 E HA -0.127 4.224 4.350 0.001 0.000 0.195 87 E C 1.570 178.225 176.600 0.093 0.000 0.995 87 E CA 1.154 57.612 56.400 0.097 0.000 0.836 87 E CB -0.375 29.423 29.700 0.165 0.000 0.763 87 E HN 0.048 nan 8.360 nan 0.000 0.491 88 T N 0.980 115.565 114.554 0.052 0.000 2.737 88 T HA -0.095 4.256 4.350 0.001 0.000 0.265 88 T C 1.755 176.482 174.700 0.045 0.000 1.038 88 T CA 1.485 63.612 62.100 0.045 0.000 1.144 88 T CB -0.057 68.808 68.868 -0.004 0.000 0.866 88 T HN 0.143 nan 8.240 nan 0.000 0.434 89 M N 1.132 120.746 119.600 0.024 0.000 2.132 89 M HA 0.129 4.609 4.480 0.001 0.000 0.263 89 M C 2.771 179.090 176.300 0.031 0.000 1.065 89 M CA 1.080 56.391 55.300 0.019 0.000 1.122 89 M CB -1.584 31.016 32.600 0.000 0.000 1.365 89 M HN 0.294 nan 8.290 nan 0.000 0.411 90 A N 0.149 122.992 122.820 0.038 0.000 1.902 90 A HA -0.008 4.313 4.320 0.001 0.000 0.217 90 A C 2.425 180.043 177.584 0.057 0.000 1.181 90 A CA 2.120 54.179 52.037 0.037 0.000 0.623 90 A CB -0.893 18.129 19.000 0.037 0.000 0.818 90 A HN 0.471 nan 8.150 nan 0.000 0.443 91 A N -0.153 122.734 122.820 0.112 0.000 1.930 91 A HA -0.039 4.281 4.320 0.001 0.000 0.217 91 A C 2.090 179.828 177.584 0.257 0.000 1.175 91 A CA 1.441 53.611 52.037 0.221 0.000 0.627 91 A CB -0.566 18.602 19.000 0.280 0.000 0.815 91 A HN 0.498 nan 8.150 nan 0.000 0.443 92 I N -0.907 119.769 120.570 0.176 0.000 2.315 92 I HA -0.247 3.923 4.170 0.001 0.000 0.248 92 I C 2.746 178.996 176.117 0.220 0.000 1.117 92 I CA 1.069 62.481 61.300 0.186 0.000 1.404 92 I CB -0.325 37.746 38.000 0.117 0.000 1.071 92 I HN 0.287 nan 8.210 nan 0.000 0.419 93 R N 0.475 121.059 120.500 0.140 0.000 2.073 93 R HA -0.218 4.123 4.340 0.001 0.000 0.234 93 R C 2.252 178.682 176.300 0.217 0.000 1.134 93 R CA 1.704 57.908 56.100 0.175 0.000 0.952 93 R CB -0.392 29.928 30.300 0.034 0.000 0.850 93 R HN 0.450 nan 8.270 nan 0.000 0.433 94 E N 0.023 120.224 120.200 0.001 0.000 2.072 94 E HA -0.176 4.174 4.350 0.001 0.000 0.191 94 E C 1.312 177.731 176.600 -0.302 0.000 0.985 94 E CA 1.151 57.419 56.400 -0.221 0.000 0.801 94 E CB 0.036 29.448 29.700 -0.480 0.000 0.750 94 E HN 0.427 nan 8.360 nan 0.000 0.452 95 Y N 0.196 120.530 120.300 0.057 0.000 2.523 95 Y HA 0.055 4.605 4.550 0.001 0.000 0.279 95 Y C 1.015 176.910 175.900 -0.008 0.000 1.139 95 Y CA 0.344 58.458 58.100 0.022 0.000 1.296 95 Y CB 0.577 39.056 38.460 0.031 0.000 1.045 95 Y HN -0.064 nan 8.280 nan 0.000 0.538 96 K N -1.505 118.939 120.400 0.074 0.000 3.606 96 K HA -0.192 4.129 4.320 0.001 0.000 0.279 96 K C -0.372 176.239 176.600 0.019 0.000 1.137 96 K CA 0.977 57.176 56.287 -0.148 0.000 1.058 96 K CB -2.091 30.265 32.500 -0.240 0.000 1.343 96 K HN 0.204 nan 8.250 nan 0.000 0.462 97 V N -0.176 119.810 119.914 0.120 0.000 3.078 97 V HA 0.878 4.999 4.120 0.001 0.000 0.311 97 V C -0.703 175.491 176.094 0.167 0.000 1.138 97 V CA -0.340 62.051 62.300 0.151 0.000 1.007 97 V CB 2.276 34.206 31.823 0.178 0.000 1.045 97 V HN 0.468 nan 8.190 nan 0.000 0.432 98 A N 2.660 125.600 122.820 0.200 0.000 2.597 98 A HA 0.875 5.195 4.320 0.001 0.000 0.292 98 A C -1.915 175.827 177.584 0.262 0.000 1.057 98 A CA -0.354 51.802 52.037 0.198 0.000 0.674 98 A CB 1.475 20.558 19.000 0.138 0.000 1.278 98 A HN 1.022 nan 8.150 nan 0.000 0.416 99 I N 0.701 121.433 120.570 0.271 0.000 2.582 99 I HA 0.673 4.843 4.170 0.001 0.000 0.292 99 I C -0.805 175.436 176.117 0.206 0.000 1.066 99 I CA -0.541 60.922 61.300 0.270 0.000 1.053 99 I CB 1.822 40.002 38.000 0.300 0.000 1.241 99 I HN 0.809 nan 8.210 nan 0.000 0.421 100 K N 5.652 126.134 120.400 0.136 0.000 2.426 100 K HA 0.768 5.089 4.320 0.001 0.000 0.251 100 K C -0.448 176.190 176.600 0.063 0.000 0.941 100 K CA -0.863 55.480 56.287 0.093 0.000 0.808 100 K CB 1.965 34.494 32.500 0.048 0.000 1.265 100 K HN 0.573 nan 8.250 nan 0.000 0.432 101 G N 1.431 110.271 108.800 0.066 0.000 2.588 101 G HA2 0.375 4.336 3.960 0.001 0.000 0.278 101 G HA3 0.375 4.336 3.960 0.001 0.000 0.278 101 G C -2.323 172.594 174.900 0.027 0.000 1.307 101 G CA -1.391 43.740 45.100 0.052 0.000 1.016 101 G HN 0.542 nan 8.290 nan 0.000 0.503 102 P HA 0.296 nan 4.420 nan 0.000 0.274 102 P C -0.780 176.548 177.300 0.046 0.000 1.237 102 P CA -0.076 63.041 63.100 0.028 0.000 0.793 102 P CB 1.345 33.095 31.700 0.084 0.000 0.977 103 L N 0.600 121.845 121.223 0.037 0.000 2.381 103 L HA 0.407 4.748 4.340 0.001 0.000 0.268 103 L C 0.653 177.544 176.870 0.036 0.000 0.997 103 L CA -0.931 53.936 54.840 0.044 0.000 0.818 103 L CB 2.277 44.359 42.059 0.039 0.000 1.310 103 L HN 0.388 nan 8.230 nan 0.000 0.416 104 E N 1.312 121.537 120.200 0.042 0.000 2.316 104 E HA 0.228 4.578 4.350 0.001 0.000 0.275 104 E C -1.149 175.445 176.600 -0.010 0.000 1.029 104 E CA -0.216 56.199 56.400 0.025 0.000 0.871 104 E CB 0.965 30.689 29.700 0.039 0.000 1.022 104 E HN 0.478 nan 8.360 nan 0.000 0.418 105 T N 7.172 121.712 114.554 -0.023 0.000 2.791 105 T HA 0.348 4.698 4.350 0.001 0.000 0.288 105 T C -2.272 172.397 174.700 -0.053 0.000 0.999 105 T CA -1.242 60.825 62.100 -0.055 0.000 0.952 105 T CB 1.340 70.178 68.868 -0.051 0.000 0.938 105 T HN 0.476 nan 8.240 nan 0.000 0.444 106 P HA 0.339 nan 4.420 nan 0.000 0.274 106 P C -0.761 176.506 177.300 -0.055 0.000 1.231 106 P CA -0.436 62.632 63.100 -0.054 0.000 0.790 106 P CB 0.748 32.410 31.700 -0.063 0.000 0.951 107 V N 1.392 121.281 119.914 -0.042 0.000 2.439 107 V HA 0.474 4.594 4.120 0.001 0.000 0.282 107 V C 1.458 177.528 176.094 -0.039 0.000 1.039 107 V CA 0.933 63.208 62.300 -0.041 0.000 0.913 107 V CB 0.253 32.059 31.823 -0.030 0.000 0.983 107 V HN 1.051 nan 8.190 nan 0.000 0.460 108 G N 3.339 112.112 108.800 -0.044 0.000 2.199 108 G HA2 -0.007 3.953 3.960 0.001 0.000 0.254 108 G HA3 -0.007 3.953 3.960 0.001 0.000 0.254 108 G C 0.534 175.411 174.900 -0.038 0.000 0.982 108 G CA 0.055 45.133 45.100 -0.037 0.000 0.632 108 G HN 1.762 nan 8.290 nan 0.000 0.529 109 G N -2.183 106.588 108.800 -0.047 0.000 2.348 109 G HA2 0.719 4.679 3.960 0.001 0.000 0.296 109 G HA3 0.719 4.679 3.960 0.001 0.000 0.296 109 G C 0.862 175.725 174.900 -0.062 0.000 1.258 109 G CA 1.306 46.379 45.100 -0.047 0.000 0.868 109 G HN 2.357 nan 8.290 nan 0.000 0.488 110 G N -0.984 107.780 108.800 -0.059 0.000 2.750 110 G HA2 0.237 4.197 3.960 0.001 0.000 0.228 110 G HA3 0.237 4.197 3.960 0.001 0.000 0.228 110 G C 0.569 175.395 174.900 -0.124 0.000 1.367 110 G CA 0.349 45.398 45.100 -0.086 0.000 0.871 110 G HN 2.168 nan 8.290 nan 0.000 0.560 111 I N -1.347 119.103 120.570 -0.200 0.000 2.892 111 I HA 0.486 4.656 4.170 0.001 0.000 0.287 111 I C 0.909 176.916 176.117 -0.183 0.000 1.205 111 I CA -0.546 60.612 61.300 -0.237 0.000 1.409 111 I CB 0.398 38.120 38.000 -0.463 0.000 1.367 111 I HN 0.538 nan 8.210 nan 0.000 0.597 112 R N 3.473 123.884 120.500 -0.148 0.000 2.594 112 R HA 0.120 4.460 4.340 0.001 0.000 0.272 112 R C 0.219 176.450 176.300 -0.115 0.000 1.074 112 R CA -0.303 55.725 56.100 -0.120 0.000 1.105 112 R CB 0.948 31.190 30.300 -0.098 0.000 1.008 112 R HN 0.879 nan 8.270 nan 0.000 0.472 113 S N 2.338 117.982 115.700 -0.093 0.000 2.784 113 S HA -0.068 4.402 4.470 0.001 0.000 0.322 113 S C 1.733 176.305 174.600 -0.048 0.000 1.234 113 S CA -0.254 57.907 58.200 -0.065 0.000 1.064 113 S CB 0.139 63.318 63.200 -0.035 0.000 0.787 113 S HN 0.496 nan 8.310 nan 0.000 0.506 114 L N 4.804 126.001 121.223 -0.044 0.000 2.156 114 L HA -0.072 4.269 4.340 0.001 0.000 0.208 114 L C 2.329 179.194 176.870 -0.007 0.000 1.095 114 L CA 0.657 55.485 54.840 -0.021 0.000 0.770 114 L CB -0.612 41.447 42.059 0.000 0.000 0.914 114 L HN 0.597 nan 8.230 nan 0.000 0.439 115 N N 0.331 119.030 118.700 -0.002 0.000 2.084 115 N HA -0.149 4.591 4.740 0.001 0.000 0.190 115 N C 1.937 177.451 175.510 0.006 0.000 1.030 115 N CA 1.365 54.416 53.050 0.002 0.000 0.849 115 N CB -0.493 38.000 38.487 0.010 0.000 1.012 115 N HN 0.146 nan 8.380 nan 0.000 0.423 116 V N 1.809 121.738 119.914 0.026 0.000 2.427 116 V HA -0.130 3.991 4.120 0.001 0.000 0.248 116 V C 2.481 178.584 176.094 0.015 0.000 1.051 116 V CA 1.565 63.892 62.300 0.045 0.000 1.048 116 V CB -0.888 30.990 31.823 0.092 0.000 0.666 116 V HN 0.290 nan 8.190 nan 0.000 0.456 117 A N -0.641 122.178 122.820 -0.001 0.000 1.933 117 A HA -0.234 4.087 4.320 0.001 0.000 0.218 117 A C 2.242 179.819 177.584 -0.011 0.000 1.175 117 A CA 2.129 54.160 52.037 -0.009 0.000 0.628 117 A CB -0.441 18.548 19.000 -0.017 0.000 0.814 117 A HN 0.488 nan 8.150 nan 0.000 0.444 118 M N -1.165 118.427 119.600 -0.013 0.000 2.099 118 M HA -0.151 4.330 4.480 0.001 0.000 0.262 118 M C 2.393 178.676 176.300 -0.028 0.000 1.067 118 M CA 1.578 56.866 55.300 -0.020 0.000 1.124 118 M CB -0.294 32.294 32.600 -0.019 0.000 1.353 118 M HN 0.362 nan 8.290 nan 0.000 0.410 119 R N -0.083 120.401 120.500 -0.027 0.000 2.091 119 R HA -0.176 4.164 4.340 0.001 0.000 0.238 119 R C 2.184 178.475 176.300 -0.015 0.000 1.136 119 R CA 1.527 57.608 56.100 -0.032 0.000 0.959 119 R CB -0.416 29.864 30.300 -0.033 0.000 0.856 119 R HN 0.530 nan 8.270 nan 0.000 0.437 120 Q N 0.299 120.096 119.800 -0.005 0.000 2.046 120 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 120 Q C 1.587 177.581 176.000 -0.009 0.000 0.975 120 Q CA 1.348 57.152 55.803 0.002 0.000 0.836 120 Q CB 0.007 28.747 28.738 0.004 0.000 0.896 120 Q HN 0.286 nan 8.270 nan 0.000 0.428 121 D N 0.592 120.980 120.400 -0.019 0.000 2.144 121 D HA -0.116 4.524 4.640 0.001 0.000 0.199 121 D C 1.478 177.748 176.300 -0.050 0.000 0.984 121 D CA 1.089 55.071 54.000 -0.029 0.000 0.834 121 D CB 0.052 40.835 40.800 -0.028 0.000 0.955 121 D HN 0.194 nan 8.370 nan 0.000 0.465 122 L N -0.148 121.039 121.223 -0.061 0.000 2.607 122 L HA 0.073 4.413 4.340 0.001 0.000 0.228 122 L C 0.049 176.880 176.870 -0.065 0.000 1.123 122 L CA -0.120 54.656 54.840 -0.108 0.000 0.890 122 L CB 0.107 42.091 42.059 -0.125 0.000 1.103 122 L HN -0.114 nan 8.230 nan 0.000 0.468 123 D N 1.120 121.512 120.400 -0.013 0.000 2.689 123 D HA -0.205 4.436 4.640 0.001 0.000 0.237 123 D C -0.119 176.238 176.300 0.095 0.000 1.148 123 D CA 0.593 54.625 54.000 0.054 0.000 0.656 123 D CB -0.919 39.921 40.800 0.066 0.000 1.050 123 D HN 0.194 nan 8.370 nan 0.000 0.426 124 L N 1.582 122.814 121.223 0.015 0.000 2.399 124 L HA 0.135 4.475 4.340 0.001 0.000 0.257 124 L C 1.605 178.438 176.870 -0.062 0.000 1.236 124 L CA -0.664 54.139 54.840 -0.063 0.000 1.144 124 L CB -0.541 41.452 42.059 -0.110 0.000 1.379 124 L HN 0.256 nan 8.230 nan 0.000 0.414 125 Y N 0.504 120.792 120.300 -0.020 0.000 2.571 125 Y HA 0.172 4.722 4.550 0.001 0.000 0.294 125 Y C 0.479 176.380 175.900 0.001 0.000 1.141 125 Y CA -0.369 57.727 58.100 -0.007 0.000 1.308 125 Y CB -0.279 38.190 38.460 0.016 0.000 1.002 125 Y HN 0.130 nan 8.280 nan 0.000 0.551 126 V N 2.146 121.848 119.914 -0.353 0.000 2.384 126 V HA 0.192 4.313 4.120 0.001 0.000 0.287 126 V C -0.418 175.539 176.094 -0.228 0.000 1.020 126 V CA -1.327 60.842 62.300 -0.219 0.000 0.850 126 V CB 1.104 32.762 31.823 -0.275 0.000 0.987 126 V HN 0.439 nan 8.190 nan 0.000 0.436 127 C N 7.896 127.084 119.300 -0.187 0.000 2.239 127 C HA 0.704 5.164 4.460 0.001 0.000 0.325 127 C C -0.387 174.422 174.990 -0.301 0.000 1.231 127 C CA -0.638 58.247 59.018 -0.221 0.000 1.652 127 C CB -0.337 27.298 27.740 -0.176 0.000 2.284 127 C HN 0.793 nan 8.230 nan 0.000 0.499 128 L N 7.353 128.353 121.223 -0.372 0.000 2.280 128 L HA 0.623 4.964 4.340 0.001 0.000 0.287 128 L C -0.092 176.579 176.870 -0.332 0.000 1.023 128 L CA 0.222 54.745 54.840 -0.529 0.000 0.819 128 L CB 0.371 42.078 42.059 -0.586 0.000 1.212 128 L HN 0.704 nan 8.230 nan 0.000 0.420 129 R N 6.512 126.836 120.500 -0.292 0.000 2.407 129 R HA 0.424 4.765 4.340 0.001 0.000 0.298 129 R C -2.535 173.702 176.300 -0.105 0.000 1.166 129 R CA -1.612 54.400 56.100 -0.146 0.000 1.006 129 R CB 1.314 31.558 30.300 -0.093 0.000 1.145 129 R HN 0.452 nan 8.270 nan 0.000 0.538 130 P HA 0.114 nan 4.420 nan 0.000 0.281 130 P C -0.548 176.778 177.300 0.044 0.000 1.252 130 P CA -0.277 62.817 63.100 -0.011 0.000 0.778 130 P CB 1.529 33.240 31.700 0.019 0.000 0.895 131 V N 5.229 125.177 119.914 0.057 0.000 2.407 131 V HA 0.534 4.654 4.120 0.001 0.000 0.291 131 V C 0.358 176.503 176.094 0.084 0.000 1.018 131 V CA -0.425 61.925 62.300 0.084 0.000 0.842 131 V CB 1.195 33.064 31.823 0.077 0.000 0.996 131 V HN 0.706 nan 8.190 nan 0.000 0.426 132 R N 3.756 124.309 120.500 0.089 0.000 2.799 132 R HA 0.612 4.952 4.340 0.001 0.000 0.270 132 R C -1.630 174.706 176.300 0.061 0.000 1.010 132 R CA -0.887 55.233 56.100 0.032 0.000 0.916 132 R CB 1.139 31.390 30.300 -0.081 0.000 1.228 132 R HN 0.461 nan 8.270 nan 0.000 0.469 133 Y N 1.767 122.012 120.300 -0.091 0.000 2.350 133 Y HA 0.472 5.022 4.550 0.001 0.000 0.340 133 Y C -1.261 174.557 175.900 -0.136 0.000 1.006 133 Y CA -1.374 56.709 58.100 -0.029 0.000 1.166 133 Y CB 0.633 39.097 38.460 0.006 0.000 1.168 133 Y HN 0.550 nan 8.280 nan 0.000 0.502 134 F N 4.485 124.141 119.950 -0.490 0.000 2.424 134 F HA 0.204 4.731 4.527 0.001 0.000 0.356 134 F C 0.576 175.924 175.800 -0.753 0.000 1.110 134 F CA -0.603 57.143 58.000 -0.423 0.000 1.161 134 F CB 0.572 39.449 39.000 -0.206 0.000 1.115 134 F HN 0.466 nan 8.300 nan 0.000 0.507 135 E N 1.808 121.822 120.200 -0.310 0.000 2.558 135 E HA 0.256 4.607 4.350 0.001 0.000 0.255 135 E C 1.039 177.558 176.600 -0.134 0.000 0.968 135 E CA 1.159 57.435 56.400 -0.206 0.000 0.939 135 E CB 0.268 29.961 29.700 -0.013 0.000 0.921 135 E HN 0.784 nan 8.360 nan 0.000 0.477 136 G N 3.020 111.798 108.800 -0.037 0.000 2.199 136 G HA2 -0.282 3.678 3.960 0.001 0.000 0.254 136 G HA3 -0.282 3.678 3.960 0.001 0.000 0.254 136 G C 0.472 175.399 174.900 0.046 0.000 0.982 136 G CA 0.276 45.403 45.100 0.046 0.000 0.632 136 G HN 0.623 nan 8.290 nan 0.000 0.529 137 T N 3.536 118.049 114.554 -0.068 0.000 2.867 137 T HA 0.423 4.773 4.350 0.001 0.000 0.297 137 T C -1.928 172.884 174.700 0.187 0.000 0.989 137 T CA -0.064 62.057 62.100 0.035 0.000 1.159 137 T CB 1.184 70.049 68.868 -0.004 0.000 0.928 137 T HN 0.142 nan 8.240 nan 0.000 0.538 138 P HA 0.201 nan 4.420 nan 0.000 0.264 138 P C -0.614 176.751 177.300 0.107 0.000 1.193 138 P CA 0.055 63.207 63.100 0.085 0.000 0.763 138 P CB 0.539 32.258 31.700 0.032 0.000 0.810 139 S N 3.052 118.803 115.700 0.085 0.000 2.556 139 S HA 0.552 5.022 4.470 0.001 0.000 0.271 139 S C -2.178 172.428 174.600 0.010 0.000 1.135 139 S CA -1.336 56.901 58.200 0.061 0.000 0.858 139 S CB 1.288 64.526 63.200 0.064 0.000 1.114 139 S HN 0.239 nan 8.310 nan 0.000 0.468 140 P HA 0.165 nan 4.420 nan 0.000 0.241 140 P C -0.091 177.188 177.300 -0.035 0.000 1.191 140 P CA 0.243 63.332 63.100 -0.018 0.000 0.771 140 P CB 0.079 31.769 31.700 -0.015 0.000 0.929 141 M N -0.426 119.145 119.600 -0.049 0.000 2.342 141 M HA 0.277 4.757 4.480 0.001 0.000 0.332 141 M C 1.720 177.955 176.300 -0.110 0.000 1.166 141 M CA -0.508 54.751 55.300 -0.069 0.000 1.086 141 M CB 0.827 33.382 32.600 -0.075 0.000 1.541 141 M HN -0.195 nan 8.290 nan 0.000 0.462 142 R N 0.271 120.697 120.500 -0.123 0.000 2.092 142 R HA -0.068 4.272 4.340 0.001 0.000 0.231 142 R C 0.104 176.146 176.300 -0.430 0.000 1.119 142 R CA 1.287 57.239 56.100 -0.246 0.000 0.970 142 R CB 0.032 30.203 30.300 -0.215 0.000 0.864 142 R HN 0.650 nan 8.270 nan 0.000 0.440 143 H N -0.637 118.371 119.070 -0.103 0.000 2.379 143 H HA 0.152 4.708 4.556 0.001 0.000 0.229 143 H C -1.851 173.347 175.328 -0.216 0.000 1.423 143 H CA -1.528 54.437 56.048 -0.137 0.000 1.375 143 H CB 1.269 30.981 29.762 -0.084 0.000 1.592 143 H HN 0.074 nan 8.280 nan 0.000 0.507 144 P HA -0.183 nan 4.420 nan 0.000 0.223 144 P C 1.349 178.319 177.300 -0.550 0.000 1.151 144 P CA 0.925 63.747 63.100 -0.463 0.000 0.787 144 P CB 0.558 31.797 31.700 -0.769 0.000 0.788 145 E N 1.696 121.588 120.200 -0.513 0.000 2.401 145 E HA -0.171 4.180 4.350 0.001 0.000 0.199 145 E C 1.184 177.772 176.600 -0.022 0.000 1.023 145 E CA 0.985 57.291 56.400 -0.157 0.000 0.859 145 E CB -0.627 29.091 29.700 0.030 0.000 0.780 145 E HN 0.293 nan 8.360 nan 0.000 0.523 146 K N 0.789 121.164 120.400 -0.042 0.000 2.487 146 K HA 0.132 4.453 4.320 0.001 0.000 0.192 146 K C 0.081 176.692 176.600 0.018 0.000 1.027 146 K CA 0.053 56.336 56.287 -0.007 0.000 1.054 146 K CB 0.624 33.114 32.500 -0.017 0.000 0.824 146 K HN -0.045 nan 8.250 nan 0.000 0.510 147 V N 2.396 122.320 119.914 0.018 0.000 2.385 147 V HA 0.107 4.228 4.120 0.001 0.000 0.269 147 V C -0.514 175.624 176.094 0.073 0.000 1.043 147 V CA -0.409 61.921 62.300 0.049 0.000 0.906 147 V CB 1.083 32.933 31.823 0.045 0.000 0.995 147 V HN 0.110 nan 8.190 nan 0.000 0.467 148 D N 5.708 126.155 120.400 0.077 0.000 2.445 148 D HA 0.415 5.055 4.640 0.001 0.000 0.236 148 D C -0.748 175.609 176.300 0.095 0.000 1.315 148 D CA -0.213 53.832 54.000 0.074 0.000 0.924 148 D CB 0.633 41.470 40.800 0.061 0.000 1.447 148 D HN 0.415 nan 8.370 nan 0.000 0.532 149 M N 0.817 120.476 119.600 0.098 0.000 2.658 149 M HA 0.593 5.074 4.480 0.001 0.000 0.295 149 M C -0.905 175.452 176.300 0.094 0.000 1.248 149 M CA -1.239 54.132 55.300 0.119 0.000 0.843 149 M CB 2.843 35.525 32.600 0.136 0.000 1.749 149 M HN -0.109 nan 8.290 nan 0.000 0.464 150 V N 2.544 122.520 119.914 0.103 0.000 2.482 150 V HA 0.495 4.616 4.120 0.001 0.000 0.295 150 V C -0.746 175.376 176.094 0.047 0.000 1.026 150 V CA -0.545 61.772 62.300 0.028 0.000 0.856 150 V CB 1.784 33.618 31.823 0.018 0.000 1.001 150 V HN 0.657 nan 8.190 nan 0.000 0.424 151 I N 4.889 125.432 120.570 -0.044 0.000 2.336 151 I HA 0.432 4.602 4.170 0.001 0.000 0.292 151 I C -0.849 175.180 176.117 -0.147 0.000 0.991 151 I CA -0.161 61.132 61.300 -0.013 0.000 1.227 151 I CB 1.146 39.134 38.000 -0.019 0.000 1.366 151 I HN 0.410 nan 8.210 nan 0.000 0.466 152 F N 5.907 125.796 119.950 -0.100 0.000 2.308 152 F HA 0.409 4.937 4.527 0.001 0.000 0.370 152 F C 0.544 176.306 175.800 -0.063 0.000 1.100 152 F CA -0.514 57.429 58.000 -0.095 0.000 1.108 152 F CB 0.835 39.792 39.000 -0.073 0.000 1.293 152 F HN 0.377 nan 8.300 nan 0.000 0.478 153 R N 3.467 123.965 120.500 -0.004 0.000 2.265 153 R HA 0.203 4.543 4.340 0.001 0.000 0.328 153 R C -0.058 176.221 176.300 -0.036 0.000 0.969 153 R CA -0.607 55.460 56.100 -0.055 0.000 0.832 153 R CB 0.801 31.027 30.300 -0.124 0.000 1.139 153 R HN 0.449 nan 8.270 nan 0.000 0.457 154 E N 3.105 123.296 120.200 -0.015 0.000 2.465 154 E HA -0.119 4.231 4.350 0.001 0.000 0.260 154 E C -0.615 175.948 176.600 -0.061 0.000 0.980 154 E CA 0.482 56.903 56.400 0.035 0.000 0.927 154 E CB 0.768 30.500 29.700 0.053 0.000 0.934 154 E HN 0.630 nan 8.360 nan 0.000 0.459 155 N N 1.242 119.939 118.700 -0.006 0.000 2.170 155 N HA 0.008 4.749 4.740 0.001 0.000 0.222 155 N C 0.436 175.938 175.510 -0.013 0.000 1.218 155 N CA 0.495 53.508 53.050 -0.062 0.000 0.889 155 N CB 0.505 38.955 38.487 -0.063 0.000 1.083 155 N HN 0.344 nan 8.380 nan 0.000 0.520 156 S N -1.846 113.875 115.700 0.036 0.000 2.589 156 S HA 0.205 4.675 4.470 0.001 0.000 0.235 156 S C 0.598 175.221 174.600 0.038 0.000 1.051 156 S CA -0.325 57.904 58.200 0.048 0.000 0.978 156 S CB 0.541 63.790 63.200 0.082 0.000 0.929 156 S HN 0.370 nan 8.310 nan 0.000 0.523 157 E N 0.068 120.288 120.200 0.034 0.000 2.490 157 E HA 0.593 4.944 4.350 0.001 0.000 0.176 157 E C -1.007 175.620 176.600 0.045 0.000 0.781 157 E CA -0.686 55.741 56.400 0.045 0.000 0.911 157 E CB -0.014 29.719 29.700 0.055 0.000 2.014 157 E HN -0.023 nan 8.360 nan 0.000 0.388 158 D N -1.052 119.381 120.400 0.055 0.000 4.259 158 D HA -0.193 4.448 4.640 0.001 0.000 0.290 158 D C 0.591 176.943 176.300 0.087 0.000 2.199 158 D CA 1.269 55.302 54.000 0.055 0.000 1.194 158 D CB -0.779 40.027 40.800 0.010 0.000 1.003 158 D HN 0.538 nan 8.370 nan 0.000 1.204 159 I N -0.624 120.003 120.570 0.095 0.000 3.334 159 I HA 0.016 4.186 4.170 0.001 0.000 0.282 159 I C 1.982 178.119 176.117 0.035 0.000 1.313 159 I CA 0.647 61.974 61.300 0.046 0.000 1.396 159 I CB -0.749 37.250 38.000 -0.002 0.000 1.054 159 I HN 0.288 nan 8.210 nan 0.000 0.495 160 Y N 1.651 121.914 120.300 -0.062 0.000 2.571 160 Y HA 0.113 4.663 4.550 0.001 0.000 0.294 160 Y C 2.562 178.427 175.900 -0.059 0.000 1.141 160 Y CA 0.446 58.510 58.100 -0.060 0.000 1.308 160 Y CB -0.561 37.867 38.460 -0.054 0.000 1.002 160 Y HN 0.269 nan 8.280 nan 0.000 0.551 161 A N -0.010 122.855 122.820 0.074 0.000 2.032 161 A HA 0.010 4.331 4.320 0.001 0.000 0.221 161 A C 2.152 179.707 177.584 -0.048 0.000 1.165 161 A CA 1.494 53.541 52.037 0.015 0.000 0.645 161 A CB -1.207 17.795 19.000 0.003 0.000 0.807 161 A HN 0.703 nan 8.150 nan 0.000 0.453 162 G N -1.573 107.167 108.800 -0.099 0.000 2.171 162 G HA2 -0.186 3.774 3.960 0.001 0.000 0.238 162 G HA3 -0.186 3.774 3.960 0.001 0.000 0.238 162 G C -0.085 174.678 174.900 -0.229 0.000 1.039 162 G CA 0.120 45.124 45.100 -0.160 0.000 0.759 162 G HN 0.577 nan 8.290 nan 0.000 0.501 163 I N 1.383 121.800 120.570 -0.255 0.000 2.306 163 I HA 0.549 4.720 4.170 0.001 0.000 0.288 163 I C 0.311 176.053 176.117 -0.625 0.000 1.036 163 I CA -0.301 60.745 61.300 -0.423 0.000 1.221 163 I CB 0.773 38.622 38.000 -0.251 0.000 1.385 163 I HN 0.491 nan 8.210 nan 0.000 0.472 164 E N 5.591 125.200 120.200 -0.985 0.000 2.396 164 E HA 0.476 4.827 4.350 0.001 0.000 0.280 164 E C -2.068 173.935 176.600 -0.995 0.000 1.065 164 E CA -1.062 54.846 56.400 -0.821 0.000 0.831 164 E CB 1.688 31.178 29.700 -0.350 0.000 1.272 164 E HN 0.296 nan 8.360 nan 0.000 0.443 165 W N 0.509 121.808 121.300 -0.002 0.000 3.022 165 W HA 0.383 5.043 4.660 0.000 0.000 0.335 165 W C -2.699 173.822 176.519 0.002 0.000 1.133 165 W CA -1.974 55.370 57.345 -0.001 0.000 1.219 165 W CB 1.536 30.997 29.460 0.002 0.000 1.409 165 W HN 0.391 nan 8.180 nan 0.000 0.507 166 P HA 0.188 nan 4.420 nan 0.000 0.274 166 P C -0.170 177.196 177.300 0.110 0.000 1.231 166 P CA -0.099 63.066 63.100 0.109 0.000 0.790 166 P CB 0.533 32.279 31.700 0.076 0.000 0.951 167 A N 2.100 124.966 122.820 0.076 0.000 2.540 167 A HA 0.405 4.726 4.320 0.001 0.000 0.239 167 A C 1.547 179.162 177.584 0.052 0.000 1.061 167 A CA 0.780 52.856 52.037 0.065 0.000 0.758 167 A CB -1.494 17.533 19.000 0.045 0.000 0.991 167 A HN 0.898 nan 8.150 nan 0.000 0.502 168 G N 1.439 110.269 108.800 0.049 0.000 2.184 168 G HA2 -0.215 3.746 3.960 0.001 0.000 0.264 168 G HA3 -0.215 3.746 3.960 0.001 0.000 0.264 168 G C 0.629 175.550 174.900 0.035 0.000 0.975 168 G CA 1.045 46.166 45.100 0.035 0.000 0.642 168 G HN 2.195 nan 8.290 nan 0.000 0.536 169 S N 0.203 115.933 115.700 0.050 0.000 2.592 169 S HA 0.604 5.074 4.470 0.001 0.000 0.271 169 S C -0.728 173.883 174.600 0.020 0.000 1.326 169 S CA -0.543 57.685 58.200 0.047 0.000 1.024 169 S CB 2.151 65.403 63.200 0.086 0.000 0.921 169 S HN -0.006 nan 8.310 nan 0.000 0.527 170 P HA -0.092 nan 4.420 nan 0.000 0.216 170 P C 1.011 178.267 177.300 -0.073 0.000 1.150 170 P CA 1.251 64.336 63.100 -0.024 0.000 0.843 170 P CB 0.020 31.708 31.700 -0.019 0.000 0.787 171 E N -0.353 119.792 120.200 -0.091 0.000 2.047 171 E HA -0.118 4.232 4.350 0.001 0.000 0.191 171 E C 2.170 178.579 176.600 -0.320 0.000 0.987 171 E CA 1.534 57.769 56.400 -0.274 0.000 0.799 171 E CB -1.237 28.286 29.700 -0.295 0.000 0.752 171 E HN 0.132 nan 8.360 nan 0.000 0.449 172 A N 1.101 123.873 122.820 -0.080 0.000 1.902 172 A HA -0.248 4.072 4.320 0.001 0.000 0.217 172 A C 1.983 179.546 177.584 -0.036 0.000 1.181 172 A CA 1.703 53.742 52.037 0.003 0.000 0.623 172 A CB -0.522 18.546 19.000 0.112 0.000 0.818 172 A HN 0.225 nan 8.150 nan 0.000 0.443 173 E N -0.399 119.782 120.200 -0.031 0.000 2.085 173 E HA -0.231 4.119 4.350 0.001 0.000 0.194 173 E C 2.091 178.665 176.600 -0.043 0.000 0.994 173 E CA 1.419 57.807 56.400 -0.020 0.000 0.801 173 E CB -0.167 29.526 29.700 -0.011 0.000 0.743 173 E HN 0.685 nan 8.360 nan 0.000 0.453 174 K N 0.833 121.175 120.400 -0.097 0.000 2.026 174 K HA -0.188 4.133 4.320 0.001 0.000 0.208 174 K C 2.210 178.748 176.600 -0.104 0.000 1.048 174 K CA 1.109 57.330 56.287 -0.110 0.000 0.929 174 K CB -0.106 32.288 32.500 -0.178 0.000 0.713 174 K HN 0.029 nan 8.250 nan 0.000 0.439 175 I N 1.309 121.759 120.570 -0.201 0.000 2.315 175 I HA -0.167 4.004 4.170 0.001 0.000 0.248 175 I C 1.795 177.934 176.117 0.036 0.000 1.117 175 I CA 1.114 62.335 61.300 -0.132 0.000 1.404 175 I CB -0.015 37.799 38.000 -0.311 0.000 1.071 175 I HN 0.221 nan 8.210 nan 0.000 0.419 176 I N 0.209 120.792 120.570 0.021 0.000 2.226 176 I HA -0.289 3.882 4.170 0.001 0.000 0.245 176 I C 2.693 178.840 176.117 0.050 0.000 1.100 176 I CA 1.293 62.624 61.300 0.051 0.000 1.374 176 I CB -0.537 37.491 38.000 0.046 0.000 1.057 176 I HN 0.224 nan 8.210 nan 0.000 0.413 177 R N 0.704 121.229 120.500 0.042 0.000 2.081 177 R HA -0.230 4.110 4.340 0.001 0.000 0.235 177 R C 2.459 178.796 176.300 0.061 0.000 1.131 177 R CA 1.801 57.925 56.100 0.039 0.000 0.960 177 R CB -0.455 29.864 30.300 0.031 0.000 0.856 177 R HN 0.256 nan 8.270 nan 0.000 0.436 178 F N 1.474 121.399 119.950 -0.042 0.000 2.126 178 F HA -0.182 4.345 4.527 0.001 0.000 0.299 178 F C 1.961 177.752 175.800 -0.015 0.000 1.096 178 F CA 1.458 59.438 58.000 -0.033 0.000 1.255 178 F CB -0.238 38.732 39.000 -0.049 0.000 0.997 178 F HN -0.013 nan 8.300 nan 0.000 0.479 179 L N -0.114 121.170 121.223 0.100 0.000 2.012 179 L HA -0.234 4.106 4.340 0.001 0.000 0.210 179 L C 2.672 179.502 176.870 -0.067 0.000 1.073 179 L CA 1.691 56.547 54.840 0.026 0.000 0.748 179 L CB -0.623 41.491 42.059 0.092 0.000 0.891 179 L HN 0.070 nan 8.230 nan 0.000 0.431 180 R N -0.297 120.177 120.500 -0.042 0.000 2.073 180 R HA -0.095 4.246 4.340 0.001 0.000 0.229 180 R C 2.119 178.367 176.300 -0.088 0.000 1.120 180 R CA 1.188 57.259 56.100 -0.049 0.000 0.967 180 R CB -0.158 30.130 30.300 -0.020 0.000 0.862 180 R HN 0.457 nan 8.270 nan 0.000 0.436 181 E N -0.008 120.125 120.200 -0.113 0.000 2.170 181 E HA -0.077 4.274 4.350 0.001 0.000 0.191 181 E C 1.596 178.076 176.600 -0.200 0.000 0.981 181 E CA 0.615 56.942 56.400 -0.122 0.000 0.830 181 E CB 0.325 29.977 29.700 -0.080 0.000 0.775 181 E HN 0.268 nan 8.360 nan 0.000 0.470 182 E N -0.217 119.752 120.200 -0.384 0.000 2.290 182 E HA 0.092 4.443 4.350 0.001 0.000 0.197 182 E C 1.761 178.088 176.600 -0.455 0.000 0.948 182 E CA 0.430 56.519 56.400 -0.519 0.000 0.895 182 E CB 0.275 29.387 29.700 -0.980 0.000 0.865 182 E HN 0.186 nan 8.360 nan 0.000 0.486 183 M N -0.406 118.929 119.600 -0.442 0.000 2.441 183 M HA 0.223 4.703 4.480 0.001 0.000 0.244 183 M C 0.914 177.146 176.300 -0.112 0.000 1.122 183 M CA 0.638 55.803 55.300 -0.226 0.000 1.041 183 M CB -0.001 32.517 32.600 -0.136 0.000 1.438 183 M HN 0.219 nan 8.290 nan 0.000 0.484 184 G N 1.466 110.198 108.800 -0.114 0.000 2.160 184 G HA2 -0.196 3.765 3.960 0.001 0.000 0.251 184 G HA3 -0.196 3.765 3.960 0.001 0.000 0.251 184 G C 0.103 174.982 174.900 -0.035 0.000 1.008 184 G CA 0.065 45.126 45.100 -0.065 0.000 0.724 184 G HN 0.339 nan 8.290 nan 0.000 0.514 185 V N 1.131 121.026 119.914 -0.031 0.000 2.529 185 V HA 0.411 4.531 4.120 0.001 0.000 0.292 185 V C 1.643 177.732 176.094 -0.008 0.000 1.028 185 V CA 1.286 63.583 62.300 -0.005 0.000 1.074 185 V CB 1.111 32.941 31.823 0.012 0.000 0.958 185 V HN 0.770 nan 8.190 nan 0.000 0.481 186 T N 0.504 115.054 114.554 -0.006 0.000 3.003 186 T HA 0.179 4.530 4.350 0.001 0.000 0.261 186 T C 1.020 175.709 174.700 -0.019 0.000 1.003 186 T CA -0.327 61.765 62.100 -0.014 0.000 0.917 186 T CB 0.173 69.032 68.868 -0.015 0.000 1.084 186 T HN 0.447 nan 8.240 nan 0.000 0.522 187 K N 1.252 121.646 120.400 -0.011 0.000 2.387 187 K HA 0.371 4.692 4.320 0.001 0.000 0.198 187 K C 0.191 176.777 176.600 -0.024 0.000 1.022 187 K CA -0.143 56.132 56.287 -0.020 0.000 1.128 187 K CB 0.181 32.676 32.500 -0.008 0.000 0.853 187 K HN 0.516 nan 8.250 nan 0.000 0.523 188 I N 2.073 122.634 120.570 -0.015 0.000 2.436 188 I HA 0.016 4.187 4.170 0.001 0.000 0.289 188 I C 1.714 177.793 176.117 -0.063 0.000 1.083 188 I CA -0.184 61.111 61.300 -0.009 0.000 1.372 188 I CB 0.824 38.838 38.000 0.024 0.000 1.408 188 I HN -0.093 nan 8.210 nan 0.000 0.516 189 R N 5.957 126.388 120.500 -0.116 0.000 2.066 189 R HA -0.035 4.306 4.340 0.001 0.000 0.232 189 R C 0.017 176.023 176.300 -0.490 0.000 1.131 189 R CA 1.878 57.771 56.100 -0.344 0.000 0.955 189 R CB -0.012 30.029 30.300 -0.431 0.000 0.851 189 R HN 0.466 nan 8.270 nan 0.000 0.432 190 F N 0.906 120.867 119.950 0.019 0.000 2.531 190 F HA 0.389 4.916 4.527 0.000 0.000 0.333 190 F C -1.694 174.119 175.800 0.021 0.000 1.292 190 F CA -2.582 55.428 58.000 0.018 0.000 1.184 190 F CB 1.958 40.968 39.000 0.017 0.000 1.426 190 F HN 0.051 nan 8.300 nan 0.000 0.559 191 P HA -0.132 nan 4.420 nan 0.000 0.222 191 P C 0.754 178.116 177.300 0.103 0.000 1.147 191 P CA 1.310 64.473 63.100 0.105 0.000 0.790 191 P CB 0.476 32.214 31.700 0.062 0.000 0.780 192 D N -0.117 120.354 120.400 0.117 0.000 2.312 192 D HA -0.041 4.600 4.640 0.001 0.000 0.211 192 D C 1.323 177.663 176.300 0.066 0.000 0.964 192 D CA 1.241 55.289 54.000 0.080 0.000 0.877 192 D CB -0.010 40.835 40.800 0.074 0.000 0.924 192 D HN 0.321 nan 8.370 nan 0.000 0.515 193 S N -1.157 114.592 115.700 0.082 0.000 2.941 193 S HA 0.238 4.708 4.470 0.001 0.000 0.251 193 S C 0.176 174.818 174.600 0.069 0.000 1.029 193 S CA -0.636 57.592 58.200 0.048 0.000 1.062 193 S CB 0.433 63.627 63.200 -0.011 0.000 0.977 193 S HN -0.216 nan 8.310 nan 0.000 0.552 194 S N 2.417 118.176 115.700 0.098 0.000 2.499 194 S HA 0.742 5.213 4.470 0.001 0.000 0.279 194 S C 0.492 175.151 174.600 0.099 0.000 1.219 194 S CA -0.426 57.837 58.200 0.106 0.000 1.062 194 S CB 1.192 64.464 63.200 0.120 0.000 0.978 194 S HN 0.779 nan 8.310 nan 0.000 0.489 195 A N 3.687 126.562 122.820 0.092 0.000 2.304 195 A HA 0.686 5.007 4.320 0.001 0.000 0.271 195 A C -0.312 177.348 177.584 0.127 0.000 1.091 195 A CA -0.395 51.706 52.037 0.107 0.000 0.812 195 A CB 0.195 19.239 19.000 0.072 0.000 1.056 195 A HN 0.702 nan 8.150 nan 0.000 0.489 196 I N 1.025 121.703 120.570 0.180 0.000 2.499 196 I HA 0.473 4.644 4.170 0.001 0.000 0.288 196 I C 0.474 176.690 176.117 0.164 0.000 1.048 196 I CA 0.043 61.466 61.300 0.206 0.000 1.062 196 I CB 1.186 39.368 38.000 0.304 0.000 1.238 196 I HN 0.761 nan 8.210 nan 0.000 0.426 197 G N 6.505 115.356 108.800 0.085 0.000 2.448 197 G HA2 0.725 4.685 3.960 0.001 0.000 0.324 197 G HA3 0.725 4.685 3.960 0.001 0.000 0.324 197 G C -0.875 174.048 174.900 0.039 0.000 1.203 197 G CA -0.361 44.736 45.100 -0.006 0.000 0.954 197 G HN 0.298 nan 8.290 nan 0.000 0.480 198 I N 0.720 121.288 120.570 -0.003 0.000 2.404 198 I HA 0.401 4.571 4.170 0.001 0.000 0.293 198 I C -0.006 176.129 176.117 0.030 0.000 0.992 198 I CA -1.005 60.326 61.300 0.053 0.000 1.149 198 I CB 1.834 39.879 38.000 0.075 0.000 1.315 198 I HN 0.454 nan 8.210 nan 0.000 0.446 199 K N 7.979 128.413 120.400 0.057 0.000 2.419 199 K HA 0.442 4.763 4.320 0.001 0.000 0.244 199 K C -2.545 174.103 176.600 0.080 0.000 1.045 199 K CA -1.307 55.014 56.287 0.056 0.000 1.004 199 K CB 0.940 33.471 32.500 0.051 0.000 1.376 199 K HN 0.288 nan 8.250 nan 0.000 0.460 200 P HA 0.180 nan 4.420 nan 0.000 0.287 200 P C -1.019 176.346 177.300 0.108 0.000 1.281 200 P CA -0.504 62.652 63.100 0.093 0.000 0.781 200 P CB 1.491 33.233 31.700 0.070 0.000 0.903 201 V N 2.885 122.893 119.914 0.158 0.000 2.569 201 V HA 0.434 4.554 4.120 0.001 0.000 0.301 201 V C 0.164 176.434 176.094 0.295 0.000 1.044 201 V CA -0.423 62.008 62.300 0.218 0.000 0.874 201 V CB 1.913 33.877 31.823 0.235 0.000 1.002 201 V HN 0.743 nan 8.190 nan 0.000 0.424 202 S N 1.619 117.447 115.700 0.213 0.000 2.648 202 S HA 0.457 4.928 4.470 0.001 0.000 0.305 202 S C 1.180 175.652 174.600 -0.213 0.000 1.094 202 S CA 0.153 58.364 58.200 0.019 0.000 0.983 202 S CB 1.776 64.948 63.200 -0.047 0.000 1.101 202 S HN 0.954 nan 8.310 nan 0.000 0.514 203 T N -0.825 113.267 114.554 -0.770 0.000 2.777 203 T HA -0.096 4.254 4.350 0.001 0.000 0.266 203 T C 1.248 175.697 174.700 -0.418 0.000 1.040 203 T CA 1.423 62.888 62.100 -1.058 0.000 1.141 203 T CB -0.838 67.286 68.868 -1.239 0.000 0.868 203 T HN 0.729 nan 8.240 nan 0.000 0.444 204 E N 1.115 121.139 120.200 -0.293 0.000 2.072 204 E HA 0.031 4.382 4.350 0.001 0.000 0.191 204 E C 2.580 179.099 176.600 -0.136 0.000 0.985 204 E CA 0.922 57.207 56.400 -0.191 0.000 0.801 204 E CB -0.597 29.007 29.700 -0.160 0.000 0.750 204 E HN 0.684 nan 8.360 nan 0.000 0.452 205 G N 0.582 109.334 108.800 -0.081 0.000 2.402 205 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 205 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 205 G C 1.703 176.644 174.900 0.068 0.000 1.162 205 G CA 0.792 45.881 45.100 -0.019 0.000 0.777 205 G HN 0.146 nan 8.290 nan 0.000 0.539 206 S N 0.572 116.355 115.700 0.138 0.000 2.355 206 S HA -0.068 4.402 4.470 0.001 0.000 0.222 206 S C 2.129 176.734 174.600 0.009 0.000 1.031 206 S CA 1.320 59.646 58.200 0.209 0.000 0.993 206 S CB -0.219 63.197 63.200 0.359 0.000 0.859 206 S HN 0.555 nan 8.310 nan 0.000 0.453 207 E N 1.151 121.330 120.200 -0.035 0.000 2.077 207 E HA -0.202 4.149 4.350 0.001 0.000 0.193 207 E C 2.396 178.976 176.600 -0.034 0.000 0.989 207 E CA 1.184 57.549 56.400 -0.058 0.000 0.800 207 E CB -0.177 29.472 29.700 -0.086 0.000 0.746 207 E HN 0.555 nan 8.360 nan 0.000 0.452 208 R N 0.975 121.436 120.500 -0.065 0.000 2.092 208 R HA -0.078 4.263 4.340 0.001 0.000 0.231 208 R C 2.403 178.776 176.300 0.122 0.000 1.119 208 R CA 0.935 56.992 56.100 -0.071 0.000 0.970 208 R CB -0.536 29.541 30.300 -0.371 0.000 0.864 208 R HN 0.148 nan 8.270 nan 0.000 0.440 209 L N 1.434 122.759 121.223 0.170 0.000 2.027 209 L HA -0.034 4.306 4.340 0.001 0.000 0.206 209 L C 2.134 179.089 176.870 0.141 0.000 1.074 209 L CA 1.698 56.716 54.840 0.297 0.000 0.745 209 L CB -0.459 41.803 42.059 0.338 0.000 0.898 209 L HN 0.293 nan 8.230 nan 0.000 0.433 210 I N -0.185 120.399 120.570 0.024 0.000 2.353 210 I HA -0.265 3.906 4.170 0.001 0.000 0.248 210 I C 2.788 178.854 176.117 -0.085 0.000 1.119 210 I CA 0.850 62.089 61.300 -0.103 0.000 1.417 210 I CB -0.324 37.525 38.000 -0.253 0.000 1.078 210 I HN 0.302 nan 8.210 nan 0.000 0.421 211 R N 1.134 121.643 120.500 0.015 0.000 2.083 211 R HA -0.170 4.170 4.340 0.001 0.000 0.237 211 R C 2.437 178.778 176.300 0.068 0.000 1.137 211 R CA 1.412 57.580 56.100 0.113 0.000 0.951 211 R CB -0.085 30.305 30.300 0.150 0.000 0.851 211 R HN 0.215 nan 8.270 nan 0.000 0.434 212 R N -0.267 120.273 120.500 0.066 0.000 2.120 212 R HA -0.066 4.275 4.340 0.001 0.000 0.234 212 R C 2.161 178.286 176.300 -0.293 0.000 1.123 212 R CA 1.789 57.919 56.100 0.050 0.000 0.975 212 R CB -0.688 29.741 30.300 0.214 0.000 0.866 212 R HN 0.344 nan 8.270 nan 0.000 0.446 213 T N 1.748 115.945 114.554 -0.594 0.000 2.708 213 T HA -0.049 4.301 4.350 0.001 0.000 0.266 213 T C 2.064 176.438 174.700 -0.543 0.000 1.037 213 T CA 1.118 62.545 62.100 -1.122 0.000 1.146 213 T CB -0.133 68.297 68.868 -0.730 0.000 0.865 213 T HN 0.156 nan 8.240 nan 0.000 0.435 214 I N 0.956 121.296 120.570 -0.384 0.000 2.315 214 I HA -0.176 3.994 4.170 0.001 0.000 0.248 214 I C 2.806 178.715 176.117 -0.347 0.000 1.117 214 I CA 1.203 62.242 61.300 -0.436 0.000 1.404 214 I CB -0.434 37.127 38.000 -0.732 0.000 1.071 214 I HN 0.288 nan 8.210 nan 0.000 0.419 215 Q N -0.155 119.540 119.800 -0.176 0.000 2.096 215 Q HA -0.271 4.070 4.340 0.001 0.000 0.204 215 Q C 2.189 178.246 176.000 0.096 0.000 0.982 215 Q CA 2.067 57.894 55.803 0.039 0.000 0.850 215 Q CB -0.344 28.497 28.738 0.171 0.000 0.901 215 Q HN 0.538 nan 8.270 nan 0.000 0.422 216 Y N 0.785 121.072 120.300 -0.022 0.000 2.145 216 Y HA -0.226 4.325 4.550 0.001 0.000 0.286 216 Y C 2.228 178.221 175.900 0.154 0.000 1.145 216 Y CA 1.405 59.593 58.100 0.146 0.000 1.148 216 Y CB -0.401 38.157 38.460 0.163 0.000 0.981 216 Y HN 0.081 nan 8.280 nan 0.000 0.507 217 A N 0.356 123.289 122.820 0.189 0.000 1.908 217 A HA -0.176 4.145 4.320 0.001 0.000 0.218 217 A C 2.286 179.884 177.584 0.023 0.000 1.181 217 A CA 1.961 54.064 52.037 0.110 0.000 0.627 217 A CB -1.136 17.878 19.000 0.023 0.000 0.818 217 A HN 0.575 nan 8.150 nan 0.000 0.445 218 L N -1.045 120.164 121.223 -0.023 0.000 2.027 218 L HA -0.165 4.176 4.340 0.001 0.000 0.206 218 L C 2.584 179.442 176.870 -0.020 0.000 1.074 218 L CA 1.574 56.401 54.840 -0.022 0.000 0.745 218 L CB -0.562 41.483 42.059 -0.024 0.000 0.898 218 L HN 0.439 nan 8.230 nan 0.000 0.433 219 E N -0.773 119.409 120.200 -0.030 0.000 2.204 219 E HA -0.204 4.146 4.350 0.001 0.000 0.195 219 E C 1.451 177.887 176.600 -0.273 0.000 0.990 219 E CA 1.047 57.372 56.400 -0.125 0.000 0.821 219 E CB 0.012 29.633 29.700 -0.131 0.000 0.750 219 E HN 0.582 nan 8.360 nan 0.000 0.477 220 H N -1.346 117.599 119.070 -0.209 0.000 2.529 220 H HA 0.226 4.783 4.556 0.001 0.000 0.277 220 H C 0.854 176.126 175.328 -0.092 0.000 1.004 220 H CA 0.470 56.397 56.048 -0.202 0.000 1.167 220 H CB 1.014 30.537 29.762 -0.397 0.000 1.445 220 H HN 0.232 nan 8.280 nan 0.000 0.554 221 G N 1.200 110.009 108.800 0.015 0.000 2.221 221 G HA2 -0.298 3.662 3.960 0.001 0.000 0.265 221 G HA3 -0.298 3.662 3.960 0.001 0.000 0.265 221 G C -0.030 174.896 174.900 0.042 0.000 1.041 221 G CA -0.174 44.939 45.100 0.021 0.000 0.807 221 G HN 0.154 nan 8.290 nan 0.000 0.502 222 K N 0.000 120.436 120.400 0.059 0.000 2.237 222 K HA 0.294 4.615 4.320 0.001 0.000 0.270 222 K C -0.933 175.695 176.600 0.048 0.000 1.015 222 K CA -1.404 54.927 56.287 0.073 0.000 0.949 222 K CB 1.586 34.156 32.500 0.117 0.000 0.976 222 K HN 0.114 nan 8.250 nan 0.000 0.472 223 P HA -0.070 nan 4.420 nan 0.000 0.224 223 P C -0.008 177.303 177.300 0.019 0.000 1.157 223 P CA 0.680 63.797 63.100 0.029 0.000 0.799 223 P CB 0.439 32.153 31.700 0.023 0.000 0.809 224 S N -1.919 113.792 115.700 0.019 0.000 2.565 224 S HA 0.517 4.987 4.470 0.001 0.000 0.269 224 S C -1.290 173.309 174.600 -0.002 0.000 1.153 224 S CA -0.768 57.427 58.200 -0.008 0.000 0.835 224 S CB 1.912 65.090 63.200 -0.038 0.000 1.122 224 S HN -0.200 nan 8.310 nan 0.000 0.462 225 V N 1.948 121.832 119.914 -0.051 0.000 2.487 225 V HA 0.663 4.784 4.120 0.001 0.000 0.298 225 V C -0.450 175.588 176.094 -0.093 0.000 1.028 225 V CA -0.488 61.775 62.300 -0.063 0.000 0.860 225 V CB 1.801 33.548 31.823 -0.126 0.000 0.991 225 V HN 0.969 nan 8.190 nan 0.000 0.427 226 S N 5.876 121.550 115.700 -0.043 0.000 2.456 226 S HA 0.632 5.102 4.470 0.001 0.000 0.316 226 S C -0.405 174.117 174.600 -0.130 0.000 1.089 226 S CA -0.508 57.646 58.200 -0.077 0.000 1.101 226 S CB 0.973 64.222 63.200 0.082 0.000 0.995 226 S HN 0.523 nan 8.310 nan 0.000 0.468 227 L N 3.905 125.046 121.223 -0.137 0.000 2.278 227 L HA 0.525 4.865 4.340 0.001 0.000 0.287 227 L C 0.034 176.905 176.870 0.002 0.000 1.072 227 L CA -0.702 54.116 54.840 -0.036 0.000 0.819 227 L CB 0.835 42.809 42.059 -0.141 0.000 1.176 227 L HN 0.438 nan 8.230 nan 0.000 0.435 228 V N 2.399 122.253 119.914 -0.101 0.000 2.555 228 V HA 0.784 4.904 4.120 0.001 0.000 0.302 228 V C -0.816 175.196 176.094 -0.136 0.000 1.038 228 V CA -0.089 62.044 62.300 -0.278 0.000 0.887 228 V CB 1.509 32.881 31.823 -0.753 0.000 0.991 228 V HN 0.972 nan 8.190 nan 0.000 0.434 229 H N 2.286 121.268 119.070 -0.147 0.000 3.003 229 H HA 0.678 5.234 4.556 0.001 0.000 0.327 229 H C -0.987 174.298 175.328 -0.072 0.000 1.353 229 H CA -0.906 55.070 56.048 -0.120 0.000 1.142 229 H CB 1.663 31.400 29.762 -0.042 0.000 1.864 229 H HN 0.612 nan 8.280 nan 0.000 0.529 230 K N 1.051 121.446 120.400 -0.009 0.000 3.082 230 K HA 0.359 4.680 4.320 0.001 0.000 0.203 230 K C 0.898 177.557 176.600 0.098 0.000 1.177 230 K CA 0.141 56.418 56.287 -0.017 0.000 1.041 230 K CB -0.139 32.337 32.500 -0.040 0.000 1.312 230 K HN 0.862 nan 8.250 nan 0.000 0.526 231 G N 0.956 109.977 108.800 0.369 0.000 2.598 231 G HA2 -0.212 3.748 3.960 0.001 0.000 0.215 231 G HA3 -0.212 3.748 3.960 0.001 0.000 0.215 231 G C 1.005 175.936 174.900 0.051 0.000 1.131 231 G CA 0.517 45.733 45.100 0.192 0.000 0.785 231 G HN 0.619 nan 8.290 nan 0.000 0.539 232 N N 0.777 119.516 118.700 0.065 0.000 2.300 232 N HA -0.023 4.718 4.740 0.001 0.000 0.179 232 N C 1.691 177.175 175.510 -0.043 0.000 1.016 232 N CA 0.721 53.776 53.050 0.007 0.000 0.876 232 N CB -0.176 38.327 38.487 0.026 0.000 0.979 232 N HN 0.252 nan 8.380 nan 0.000 0.432 233 I N 0.049 120.595 120.570 -0.039 0.000 2.810 233 I HA 0.178 4.349 4.170 0.001 0.000 0.262 233 I C 0.664 176.724 176.117 -0.095 0.000 1.131 233 I CA 0.546 61.811 61.300 -0.058 0.000 1.453 233 I CB -0.419 37.562 38.000 -0.031 0.000 1.161 233 I HN 0.077 nan 8.210 nan 0.000 0.444 234 M N 1.156 120.707 119.600 -0.083 0.000 2.628 234 M HA 0.180 4.660 4.480 0.001 0.000 0.327 234 M C 1.091 177.294 176.300 -0.161 0.000 1.223 234 M CA -0.075 55.163 55.300 -0.103 0.000 1.221 234 M CB 0.743 33.316 32.600 -0.046 0.000 1.202 234 M HN -0.042 nan 8.290 nan 0.000 0.473 235 K N 0.586 120.781 120.400 -0.342 0.000 2.097 235 K HA -0.049 4.271 4.320 0.001 0.000 0.205 235 K C 0.740 177.158 176.600 -0.303 0.000 1.050 235 K CA 1.358 57.386 56.287 -0.432 0.000 0.938 235 K CB 0.193 32.238 32.500 -0.758 0.000 0.718 235 K HN 0.431 nan 8.250 nan 0.000 0.442 236 F N 0.140 120.064 119.950 -0.042 0.000 2.656 236 F HA 0.022 4.550 4.527 0.001 0.000 0.291 236 F C 2.403 178.169 175.800 -0.057 0.000 1.122 236 F CA 0.616 58.589 58.000 -0.044 0.000 1.427 236 F CB -0.841 38.183 39.000 0.041 0.000 1.125 236 F HN 0.031 nan 8.300 nan 0.000 0.583 237 T N -2.123 112.501 114.554 0.117 0.000 2.967 237 T HA 0.012 4.362 4.350 0.001 0.000 0.238 237 T C 1.679 176.386 174.700 0.011 0.000 1.024 237 T CA 0.591 62.756 62.100 0.108 0.000 1.234 237 T CB -0.578 68.353 68.868 0.106 0.000 0.931 237 T HN 0.094 nan 8.240 nan 0.000 0.417 238 E N 1.435 121.628 120.200 -0.011 0.000 2.106 238 E HA -0.018 4.333 4.350 0.001 0.000 0.192 238 E C 2.483 179.048 176.600 -0.058 0.000 0.984 238 E CA 1.106 57.502 56.400 -0.007 0.000 0.806 238 E CB -0.560 29.143 29.700 0.006 0.000 0.750 238 E HN 0.676 nan 8.360 nan 0.000 0.458 239 G N 1.149 109.868 108.800 -0.134 0.000 2.421 239 G HA2 -0.173 3.788 3.960 0.001 0.000 0.217 239 G HA3 -0.173 3.788 3.960 0.001 0.000 0.217 239 G C 1.597 176.249 174.900 -0.415 0.000 1.143 239 G CA 0.732 45.690 45.100 -0.237 0.000 0.784 239 G HN 0.354 nan 8.290 nan 0.000 0.541 240 G N 0.684 109.134 108.800 -0.583 0.000 2.433 240 G HA2 -0.232 3.729 3.960 0.001 0.000 0.216 240 G HA3 -0.232 3.729 3.960 0.001 0.000 0.216 240 G C 1.583 175.697 174.900 -1.310 0.000 1.186 240 G CA 0.906 45.086 45.100 -1.534 0.000 0.779 240 G HN 0.334 nan 8.290 nan 0.000 0.543 241 F N 1.603 121.187 119.950 -0.609 0.000 2.087 241 F HA -0.196 4.331 4.527 0.001 0.000 0.299 241 F C 2.734 178.391 175.800 -0.238 0.000 1.100 241 F CA 2.447 60.347 58.000 -0.166 0.000 1.226 241 F CB -0.157 38.799 39.000 -0.073 0.000 0.983 241 F HN 0.104 nan 8.300 nan 0.000 0.479 242 R N 0.211 120.578 120.500 -0.223 0.000 2.070 242 R HA -0.172 4.169 4.340 0.001 0.000 0.233 242 R C 1.950 178.046 176.300 -0.340 0.000 1.137 242 R CA 2.156 58.028 56.100 -0.379 0.000 0.945 242 R CB -0.626 29.315 30.300 -0.598 0.000 0.845 242 R HN 0.258 nan 8.270 nan 0.000 0.430 243 D N -0.356 119.852 120.400 -0.319 0.000 2.117 243 D HA -0.183 4.458 4.640 0.001 0.000 0.198 243 D C 1.791 178.062 176.300 -0.048 0.000 0.982 243 D CA 0.963 54.866 54.000 -0.163 0.000 0.828 243 D CB -0.373 40.281 40.800 -0.242 0.000 0.967 243 D HN 0.370 nan 8.370 nan 0.000 0.464 244 W N 1.437 122.689 121.300 -0.080 0.000 2.374 244 W HA 0.055 4.716 4.660 0.001 0.000 0.288 244 W C 2.416 178.839 176.519 -0.160 0.000 1.218 244 W CA 0.881 58.166 57.345 -0.101 0.000 1.245 244 W CB -1.407 27.986 29.460 -0.111 0.000 1.126 244 W HN 0.013 nan 8.180 nan 0.000 0.545 245 G N -0.427 108.305 108.800 -0.114 0.000 2.433 245 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 245 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 245 G C 1.334 176.146 174.900 -0.145 0.000 1.186 245 G CA 1.021 45.957 45.100 -0.273 0.000 0.779 245 G HN 0.134 nan 8.290 nan 0.000 0.543 246 Y N 1.462 121.714 120.300 -0.080 0.000 2.165 246 Y HA -0.012 4.539 4.550 0.001 0.000 0.286 246 Y C 3.186 179.081 175.900 -0.009 0.000 1.155 246 Y CA 0.603 58.674 58.100 -0.049 0.000 1.164 246 Y CB -0.792 37.638 38.460 -0.050 0.000 0.978 246 Y HN 0.266 nan 8.280 nan 0.000 0.513 247 A N -0.120 122.808 122.820 0.180 0.000 1.883 247 A HA -0.213 4.107 4.320 0.001 0.000 0.217 247 A C 2.357 180.002 177.584 0.103 0.000 1.186 247 A CA 1.817 53.931 52.037 0.129 0.000 0.624 247 A CB -1.232 17.854 19.000 0.143 0.000 0.822 247 A HN 0.511 nan 8.150 nan 0.000 0.444 248 L N -0.666 120.613 121.223 0.094 0.000 2.017 248 L HA -0.127 4.214 4.340 0.001 0.000 0.208 248 L C 2.799 179.766 176.870 0.163 0.000 1.073 248 L CA 1.764 56.657 54.840 0.089 0.000 0.745 248 L CB -0.408 41.689 42.059 0.063 0.000 0.894 248 L HN 0.382 nan 8.230 nan 0.000 0.432 249 A N -0.284 122.637 122.820 0.168 0.000 1.892 249 A HA -0.283 4.037 4.320 0.001 0.000 0.218 249 A C 2.082 179.811 177.584 0.241 0.000 1.188 249 A CA 2.176 54.353 52.037 0.233 0.000 0.631 249 A CB -0.694 18.371 19.000 0.109 0.000 0.822 249 A HN 0.643 nan 8.150 nan 0.000 0.447 250 E N -0.990 119.300 120.200 0.150 0.000 2.427 250 E HA -0.121 4.229 4.350 0.001 0.000 0.196 250 E C 2.082 178.727 176.600 0.075 0.000 1.028 250 E CA 1.007 57.468 56.400 0.103 0.000 0.864 250 E CB -0.005 29.732 29.700 0.061 0.000 0.813 250 E HN 0.839 nan 8.360 nan 0.000 0.514 251 R N 0.150 120.688 120.500 0.064 0.000 2.167 251 R HA 0.158 4.499 4.340 0.001 0.000 0.201 251 R C 1.588 177.862 176.300 -0.042 0.000 1.024 251 R CA 0.330 56.438 56.100 0.013 0.000 1.053 251 R CB -0.056 30.246 30.300 0.003 0.000 0.987 251 R HN -0.013 nan 8.270 nan 0.000 0.493 252 E N 0.149 120.302 120.200 -0.078 0.000 2.385 252 E HA 0.052 4.403 4.350 0.001 0.000 0.194 252 E C -0.182 176.051 176.600 -0.612 0.000 1.013 252 E CA 0.611 56.799 56.400 -0.352 0.000 0.866 252 E CB 0.293 29.708 29.700 -0.475 0.000 0.832 252 E HN 0.324 nan 8.360 nan 0.000 0.500 253 F N 0.103 120.059 119.950 0.010 0.000 2.810 253 F HA 0.347 4.875 4.527 0.001 0.000 0.353 253 F C 0.269 176.083 175.800 0.024 0.000 1.227 253 F CA -0.776 57.233 58.000 0.016 0.000 1.210 253 F CB 0.545 39.555 39.000 0.016 0.000 1.039 253 F HN -0.181 nan 8.300 nan 0.000 0.509 254 A N 0.357 123.244 122.820 0.113 0.000 2.565 254 A HA 0.378 4.699 4.320 0.001 0.000 0.237 254 A C 1.627 179.268 177.584 0.095 0.000 1.053 254 A CA 1.109 53.200 52.037 0.090 0.000 0.755 254 A CB -0.550 18.477 19.000 0.045 0.000 0.980 254 A HN 1.259 nan 8.150 nan 0.000 0.506 255 G N 2.104 110.965 108.800 0.101 0.000 2.184 255 G HA2 -0.314 3.646 3.960 0.001 0.000 0.264 255 G HA3 -0.314 3.646 3.960 0.001 0.000 0.264 255 G C 0.868 175.834 174.900 0.110 0.000 0.975 255 G CA 0.947 46.106 45.100 0.098 0.000 0.642 255 G HN 0.898 nan 8.290 nan 0.000 0.536 256 R N -0.657 119.924 120.500 0.136 0.000 2.446 256 R HA 0.466 4.807 4.340 0.001 0.000 0.254 256 R C 0.695 177.069 176.300 0.124 0.000 0.918 256 R CA 0.780 56.960 56.100 0.133 0.000 1.069 256 R CB 1.188 31.592 30.300 0.173 0.000 1.194 256 R HN 0.778 nan 8.270 nan 0.000 0.534 257 V N -2.683 117.316 119.914 0.141 0.000 3.040 257 V HA 0.640 4.760 4.120 0.001 0.000 0.312 257 V C -1.273 174.945 176.094 0.207 0.000 1.115 257 V CA -1.249 61.130 62.300 0.130 0.000 0.998 257 V CB 2.193 34.060 31.823 0.073 0.000 1.042 257 V HN -0.017 nan 8.190 nan 0.000 0.433 258 F N 2.439 122.427 119.950 0.063 0.000 2.518 258 F HA 0.822 5.349 4.527 0.001 0.000 0.323 258 F C 0.087 175.956 175.800 0.115 0.000 1.129 258 F CA 0.331 58.382 58.000 0.086 0.000 0.920 258 F CB 1.990 41.042 39.000 0.086 0.000 1.160 258 F HN 1.048 nan 8.300 nan 0.000 0.440 259 T N 1.195 115.454 114.554 -0.491 0.000 2.942 259 T HA 0.247 4.598 4.350 0.001 0.000 0.289 259 T C 0.192 174.747 174.700 -0.242 0.000 1.044 259 T CA -0.515 61.470 62.100 -0.191 0.000 1.023 259 T CB 1.152 69.980 68.868 -0.067 0.000 1.123 259 T HN 0.677 nan 8.240 nan 0.000 0.512 260 W N 0.632 121.776 121.300 -0.261 0.000 2.465 260 W HA 0.180 4.840 4.660 0.001 0.000 0.268 260 W C 2.601 178.828 176.519 -0.487 0.000 1.242 260 W CA -0.157 57.032 57.345 -0.261 0.000 1.248 260 W CB -0.727 28.727 29.460 -0.010 0.000 1.118 260 W HN 0.805 nan 8.180 nan 0.000 0.587 261 R N 0.536 120.621 120.500 -0.691 0.000 2.066 261 R HA -0.185 4.155 4.340 0.001 0.000 0.232 261 R C 2.029 178.122 176.300 -0.345 0.000 1.131 261 R CA 1.862 57.605 56.100 -0.594 0.000 0.955 261 R CB -0.334 29.506 30.300 -0.767 0.000 0.851 261 R HN 0.184 nan 8.270 nan 0.000 0.432 262 Q N 0.178 119.743 119.800 -0.391 0.000 2.084 262 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 262 Q C 2.091 177.939 176.000 -0.255 0.000 0.978 262 Q CA 1.807 57.406 55.803 -0.341 0.000 0.844 262 Q CB -0.088 28.330 28.738 -0.533 0.000 0.898 262 Q HN 0.253 nan 8.270 nan 0.000 0.426 263 K N 0.430 120.650 120.400 -0.300 0.000 2.063 263 K HA -0.181 4.139 4.320 0.001 0.000 0.208 263 K C 2.017 178.579 176.600 -0.064 0.000 1.048 263 K CA 1.215 57.482 56.287 -0.033 0.000 0.928 263 K CB -0.140 32.380 32.500 0.032 0.000 0.713 263 K HN 0.194 nan 8.250 nan 0.000 0.442 264 A N 0.906 123.655 122.820 -0.119 0.000 1.902 264 A HA -0.090 4.230 4.320 0.001 0.000 0.217 264 A C 2.301 179.845 177.584 -0.068 0.000 1.181 264 A CA 1.783 53.762 52.037 -0.097 0.000 0.623 264 A CB -0.748 18.189 19.000 -0.105 0.000 0.818 264 A HN 0.475 nan 8.150 nan 0.000 0.443 265 A N -0.032 122.743 122.820 -0.074 0.000 1.902 265 A HA -0.100 4.221 4.320 0.001 0.000 0.217 265 A C 2.125 179.696 177.584 -0.021 0.000 1.181 265 A CA 1.589 53.597 52.037 -0.047 0.000 0.623 265 A CB -0.592 18.375 19.000 -0.053 0.000 0.818 265 A HN 0.502 nan 8.150 nan 0.000 0.443 266 I N -0.368 120.199 120.570 -0.005 0.000 2.202 266 I HA -0.209 3.961 4.170 0.001 0.000 0.242 266 I C 2.693 178.815 176.117 0.008 0.000 1.091 266 I CA 1.405 62.719 61.300 0.022 0.000 1.368 266 I CB -0.288 37.756 38.000 0.073 0.000 1.058 266 I HN 0.228 nan 8.210 nan 0.000 0.410 267 S N 0.538 116.235 115.700 -0.005 0.000 2.368 267 S HA -0.256 4.214 4.470 0.001 0.000 0.225 267 S C 1.989 176.577 174.600 -0.020 0.000 1.030 267 S CA 1.571 59.760 58.200 -0.019 0.000 0.999 267 S CB -0.296 62.879 63.200 -0.041 0.000 0.844 267 S HN 0.358 nan 8.310 nan 0.000 0.459 268 K N 1.335 121.722 120.400 -0.023 0.000 2.063 268 K HA -0.083 4.238 4.320 0.001 0.000 0.208 268 K C 2.000 178.593 176.600 -0.012 0.000 1.048 268 K CA 1.354 57.630 56.287 -0.019 0.000 0.928 268 K CB -0.280 32.207 32.500 -0.021 0.000 0.713 268 K HN 0.320 nan 8.250 nan 0.000 0.442 269 A N 0.225 123.040 122.820 -0.008 0.000 1.984 269 A HA 0.022 4.342 4.320 0.001 0.000 0.214 269 A C 1.387 178.969 177.584 -0.002 0.000 1.173 269 A CA 0.821 52.856 52.037 -0.004 0.000 0.673 269 A CB 0.108 19.108 19.000 -0.001 0.000 0.830 269 A HN 0.315 nan 8.150 nan 0.000 0.453 270 E N -1.229 118.970 120.200 -0.001 0.000 2.572 270 E HA 0.345 4.696 4.350 0.001 0.000 0.220 270 E C 0.591 177.189 176.600 -0.003 0.000 0.945 270 E CA 0.626 57.026 56.400 0.000 0.000 1.070 270 E CB 0.884 30.588 29.700 0.006 0.000 1.090 270 E HN 0.680 nan 8.360 nan 0.000 0.506 271 G N 2.166 110.961 108.800 -0.008 0.000 2.629 271 G HA2 -0.229 3.732 3.960 0.001 0.000 0.686 271 G HA3 -0.229 3.732 3.960 0.001 0.000 0.686 271 G C 0.321 175.212 174.900 -0.016 0.000 1.232 271 G CA -0.079 45.013 45.100 -0.012 0.000 0.803 271 G HN 0.020 nan 8.290 nan 0.000 0.638 272 K N 0.321 120.707 120.400 -0.023 0.000 2.059 272 K HA -0.122 4.199 4.320 0.001 0.000 0.212 272 K C 2.958 179.543 176.600 -0.026 0.000 1.050 272 K CA 2.679 58.947 56.287 -0.032 0.000 0.927 272 K CB -0.411 32.067 32.500 -0.037 0.000 0.714 272 K HN 1.120 nan 8.250 nan 0.000 0.447 273 A N 0.898 123.706 122.820 -0.020 0.000 1.908 273 A HA -0.177 4.143 4.320 0.001 0.000 0.218 273 A C 2.313 179.889 177.584 -0.013 0.000 1.181 273 A CA 2.177 54.204 52.037 -0.017 0.000 0.627 273 A CB -0.810 18.181 19.000 -0.014 0.000 0.818 273 A HN 0.528 nan 8.150 nan 0.000 0.445 274 A N -0.626 122.190 122.820 -0.007 0.000 1.902 274 A HA 0.146 4.467 4.320 0.001 0.000 0.217 274 A C 2.436 180.029 177.584 0.015 0.000 1.181 274 A CA 1.914 53.952 52.037 0.002 0.000 0.623 274 A CB -1.401 17.603 19.000 0.007 0.000 0.818 274 A HN 0.750 nan 8.150 nan 0.000 0.443 275 G N -0.776 108.034 108.800 0.018 0.000 2.421 275 G HA2 -0.243 3.717 3.960 0.001 0.000 0.216 275 G HA3 -0.243 3.717 3.960 0.001 0.000 0.216 275 G C 1.612 176.537 174.900 0.042 0.000 1.171 275 G CA 1.021 46.151 45.100 0.049 0.000 0.775 275 G HN 0.640 nan 8.290 nan 0.000 0.543 276 Q N -0.124 119.672 119.800 -0.006 0.000 2.084 276 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 276 Q C 2.482 178.457 176.000 -0.041 0.000 0.978 276 Q CA 1.357 57.147 55.803 -0.022 0.000 0.844 276 Q CB -0.159 28.561 28.738 -0.030 0.000 0.898 276 Q HN 0.504 nan 8.270 nan 0.000 0.426 277 K N 0.622 120.999 120.400 -0.038 0.000 2.057 277 K HA -0.141 4.180 4.320 0.001 0.000 0.207 277 K C 2.026 178.564 176.600 -0.103 0.000 1.049 277 K CA 1.148 57.403 56.287 -0.054 0.000 0.931 277 K CB -0.122 32.358 32.500 -0.034 0.000 0.714 277 K HN 0.171 nan 8.250 nan 0.000 0.440 278 A N 1.054 123.813 122.820 -0.101 0.000 1.969 278 A HA -0.197 4.123 4.320 0.001 0.000 0.218 278 A C 1.981 179.189 177.584 -0.626 0.000 1.169 278 A CA 1.696 53.608 52.037 -0.209 0.000 0.635 278 A CB -0.471 18.531 19.000 0.003 0.000 0.810 278 A HN 0.579 nan 8.150 nan 0.000 0.445 279 E N -0.263 119.625 120.200 -0.519 0.000 2.072 279 E HA -0.229 4.121 4.350 0.001 0.000 0.191 279 E C 2.132 178.534 176.600 -0.330 0.000 0.985 279 E CA 1.215 57.255 56.400 -0.600 0.000 0.801 279 E CB -0.161 29.526 29.700 -0.023 0.000 0.750 279 E HN 0.759 nan 8.360 nan 0.000 0.452 280 Q N 0.084 119.774 119.800 -0.184 0.000 2.084 280 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 280 Q C 2.281 178.203 176.000 -0.129 0.000 0.978 280 Q CA 1.692 57.428 55.803 -0.112 0.000 0.844 280 Q CB -0.066 28.631 28.738 -0.070 0.000 0.898 280 Q HN 0.387 nan 8.270 nan 0.000 0.426 281 Q N 0.102 119.802 119.800 -0.167 0.000 2.079 281 Q HA -0.133 4.208 4.340 0.001 0.000 0.200 281 Q C 2.159 178.071 176.000 -0.147 0.000 0.974 281 Q CA 1.244 56.967 55.803 -0.135 0.000 0.840 281 Q CB -0.207 28.458 28.738 -0.121 0.000 0.898 281 Q HN 0.387 nan 8.270 nan 0.000 0.430 282 A N 1.038 123.701 122.820 -0.260 0.000 1.877 282 A HA -0.194 4.126 4.320 0.001 0.000 0.216 282 A C 2.067 179.601 177.584 -0.083 0.000 1.186 282 A CA 1.268 53.193 52.037 -0.187 0.000 0.620 282 A CB -0.711 18.088 19.000 -0.335 0.000 0.822 282 A HN 0.310 nan 8.150 nan 0.000 0.443 283 I N -0.128 120.390 120.570 -0.088 0.000 2.208 283 I HA -0.321 3.849 4.170 0.001 0.000 0.245 283 I C 2.938 179.041 176.117 -0.025 0.000 1.097 283 I CA 1.118 62.400 61.300 -0.030 0.000 1.363 283 I CB -0.287 37.701 38.000 -0.020 0.000 1.051 283 I HN 0.369 nan 8.210 nan 0.000 0.413 284 A N 0.121 122.917 122.820 -0.040 0.000 1.972 284 A HA -0.247 4.074 4.320 0.001 0.000 0.219 284 A C 1.787 179.360 177.584 -0.017 0.000 1.169 284 A CA 2.089 54.110 52.037 -0.027 0.000 0.635 284 A CB -0.565 18.415 19.000 -0.033 0.000 0.810 284 A HN 0.346 nan 8.150 nan 0.000 0.446 285 D N -1.153 119.236 120.400 -0.020 0.000 2.363 285 D HA 0.247 4.887 4.640 0.001 0.000 0.220 285 D C 1.365 177.669 176.300 0.007 0.000 0.994 285 D CA 1.160 55.157 54.000 -0.005 0.000 0.890 285 D CB -0.197 40.602 40.800 -0.001 0.000 0.906 285 D HN 0.595 nan 8.370 nan 0.000 0.530 286 G N 0.863 109.667 108.800 0.007 0.000 2.176 286 G HA2 -0.331 3.629 3.960 0.001 0.000 0.252 286 G HA3 -0.331 3.629 3.960 0.001 0.000 0.252 286 G C 0.268 175.184 174.900 0.026 0.000 1.024 286 G CA -0.067 45.042 45.100 0.015 0.000 0.755 286 G HN 0.279 nan 8.290 nan 0.000 0.507 287 K N -0.386 120.034 120.400 0.034 0.000 2.249 287 K HA 0.448 4.768 4.320 0.001 0.000 0.280 287 K C 0.501 177.139 176.600 0.064 0.000 1.033 287 K CA -0.906 55.417 56.287 0.059 0.000 0.946 287 K CB 1.290 33.842 32.500 0.086 0.000 1.005 287 K HN 0.188 nan 8.250 nan 0.000 0.469 288 L N 4.864 126.121 121.223 0.055 0.000 2.462 288 L HA 0.099 4.440 4.340 0.001 0.000 0.272 288 L C -0.546 176.367 176.870 0.072 0.000 1.166 288 L CA 0.279 55.140 54.840 0.035 0.000 0.880 288 L CB 0.221 42.271 42.059 -0.015 0.000 1.142 288 L HN 0.385 nan 8.230 nan 0.000 0.473 289 I N 6.586 127.195 120.570 0.065 0.000 2.365 289 I HA 0.241 4.411 4.170 0.001 0.000 0.291 289 I C 0.043 176.149 176.117 -0.017 0.000 1.004 289 I CA -0.370 60.985 61.300 0.092 0.000 1.311 289 I CB 0.997 39.052 38.000 0.092 0.000 1.401 289 I HN 0.410 nan 8.210 nan 0.000 0.491 290 I N 6.979 127.539 120.570 -0.016 0.000 2.355 290 I HA 0.361 4.531 4.170 0.001 0.000 0.288 290 I C 0.294 176.313 176.117 -0.162 0.000 0.999 290 I CA -0.588 60.666 61.300 -0.076 0.000 1.163 290 I CB 1.076 39.085 38.000 0.015 0.000 1.316 290 I HN 0.619 nan 8.210 nan 0.000 0.454 291 K N 5.434 125.593 120.400 -0.402 0.000 2.261 291 K HA 0.786 5.106 4.320 0.001 0.000 0.242 291 K C -1.312 175.092 176.600 -0.326 0.000 1.083 291 K CA -0.894 54.913 56.287 -0.798 0.000 0.880 291 K CB 2.754 34.104 32.500 -1.916 0.000 1.353 291 K HN 0.526 nan 8.250 nan 0.000 0.486 292 D N -0.483 119.833 120.400 -0.140 0.000 2.661 292 D HA 0.407 5.048 4.640 0.001 0.000 0.228 292 D C -1.206 175.231 176.300 0.229 0.000 1.210 292 D CA -0.646 53.416 54.000 0.104 0.000 0.826 292 D CB 2.217 43.170 40.800 0.255 0.000 1.542 292 D HN 0.287 nan 8.370 nan 0.000 0.447 293 V N 1.239 121.227 119.914 0.123 0.000 2.760 293 V HA 0.338 4.458 4.120 0.001 0.000 0.309 293 V C 0.342 176.320 176.094 -0.193 0.000 1.077 293 V CA -0.918 61.445 62.300 0.105 0.000 0.910 293 V CB 1.857 33.812 31.823 0.220 0.000 1.008 293 V HN 0.563 nan 8.190 nan 0.000 0.424 294 I N 2.943 123.417 120.570 -0.160 0.000 2.648 294 I HA 0.167 4.338 4.170 0.001 0.000 0.284 294 I C 1.805 177.832 176.117 -0.150 0.000 1.153 294 I CA 0.294 61.399 61.300 -0.324 0.000 1.426 294 I CB 1.280 39.203 38.000 -0.128 0.000 1.381 294 I HN 0.864 nan 8.210 nan 0.000 0.571 295 A N 5.132 127.838 122.820 -0.189 0.000 1.948 295 A HA -0.247 4.074 4.320 0.001 0.000 0.220 295 A C 1.919 179.537 177.584 0.058 0.000 1.177 295 A CA 2.084 54.089 52.037 -0.052 0.000 0.636 295 A CB -0.564 18.387 19.000 -0.082 0.000 0.815 295 A HN 0.916 nan 8.150 nan 0.000 0.449 296 D N 0.116 120.532 120.400 0.026 0.000 2.097 296 D HA -0.202 4.439 4.640 0.001 0.000 0.197 296 D C 1.583 177.910 176.300 0.046 0.000 0.984 296 D CA 1.612 55.637 54.000 0.041 0.000 0.826 296 D CB -1.031 39.785 40.800 0.027 0.000 0.973 296 D HN 0.455 nan 8.370 nan 0.000 0.460 297 N N -0.460 118.271 118.700 0.051 0.000 2.223 297 N HA -0.177 4.563 4.740 0.001 0.000 0.185 297 N C 1.524 177.079 175.510 0.076 0.000 1.016 297 N CA 0.603 53.691 53.050 0.062 0.000 0.863 297 N CB -0.609 37.926 38.487 0.080 0.000 0.983 297 N HN 0.146 nan 8.380 nan 0.000 0.429 298 F N 1.045 120.955 119.950 -0.068 0.000 2.095 298 F HA -0.068 4.460 4.527 0.001 0.000 0.298 298 F C 1.916 177.636 175.800 -0.133 0.000 1.104 298 F CA 1.254 59.173 58.000 -0.134 0.000 1.232 298 F CB -0.443 38.460 39.000 -0.162 0.000 0.987 298 F HN 0.073 nan 8.300 nan 0.000 0.475 299 L N -0.150 121.035 121.223 -0.064 0.000 2.079 299 L HA -0.289 4.052 4.340 0.001 0.000 0.210 299 L C 2.617 179.391 176.870 -0.160 0.000 1.081 299 L CA 1.919 56.681 54.840 -0.131 0.000 0.752 299 L CB -0.829 41.222 42.059 -0.013 0.000 0.896 299 L HN 0.320 nan 8.230 nan 0.000 0.433 300 Q N -0.549 119.193 119.800 -0.097 0.000 2.050 300 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 300 Q C 2.267 178.205 176.000 -0.103 0.000 0.980 300 Q CA 1.345 57.105 55.803 -0.072 0.000 0.840 300 Q CB 0.120 28.847 28.738 -0.019 0.000 0.898 300 Q HN 0.462 nan 8.270 nan 0.000 0.424 301 Q N 0.511 120.226 119.800 -0.143 0.000 2.119 301 Q HA -0.131 4.209 4.340 0.001 0.000 0.201 301 Q C 2.179 178.054 176.000 -0.208 0.000 0.972 301 Q CA 1.341 57.084 55.803 -0.100 0.000 0.847 301 Q CB -0.367 28.378 28.738 0.011 0.000 0.903 301 Q HN 0.692 nan 8.270 nan 0.000 0.433 302 I N -3.168 117.097 120.570 -0.509 0.000 3.001 302 I HA -0.105 4.065 4.170 0.001 0.000 0.268 302 I C 1.676 177.674 176.117 -0.198 0.000 1.267 302 I CA 0.766 61.797 61.300 -0.447 0.000 1.472 302 I CB -0.222 37.375 38.000 -0.671 0.000 1.089 302 I HN 0.008 nan 8.210 nan 0.000 0.468 303 L N 0.204 121.335 121.223 -0.154 0.000 2.286 303 L HA 0.110 4.450 4.340 0.001 0.000 0.203 303 L C 2.451 179.297 176.870 -0.039 0.000 1.068 303 L CA 0.540 55.331 54.840 -0.082 0.000 0.811 303 L CB -0.139 41.876 42.059 -0.074 0.000 0.989 303 L HN 0.230 nan 8.230 nan 0.000 0.467 304 L N 0.073 121.279 121.223 -0.028 0.000 2.095 304 L HA -0.035 4.305 4.340 0.001 0.000 0.204 304 L C 0.881 177.766 176.870 0.026 0.000 1.080 304 L CA 0.870 55.713 54.840 0.005 0.000 0.759 304 L CB -0.087 41.981 42.059 0.015 0.000 0.914 304 L HN 0.334 nan 8.230 nan 0.000 0.439 305 R N -1.225 119.305 120.500 0.050 0.000 2.684 305 R HA 0.254 4.594 4.340 0.001 0.000 0.252 305 R C -2.536 173.854 176.300 0.150 0.000 1.628 305 R CA -1.224 54.924 56.100 0.080 0.000 1.622 305 R CB 0.110 30.461 30.300 0.084 0.000 1.418 305 R HN -0.106 nan 8.270 nan 0.000 0.697 306 P HA -0.223 nan 4.420 nan 0.000 0.220 306 P C 0.989 178.395 177.300 0.176 0.000 1.148 306 P CA 1.203 64.387 63.100 0.140 0.000 0.803 306 P CB 0.253 31.978 31.700 0.041 0.000 0.782 307 E N 0.317 120.568 120.200 0.085 0.000 2.267 307 E HA -0.201 4.149 4.350 0.001 0.000 0.197 307 E C 0.570 177.173 176.600 0.005 0.000 0.998 307 E CA 1.176 57.600 56.400 0.040 0.000 0.830 307 E CB -1.088 28.613 29.700 0.000 0.000 0.751 307 E HN 0.221 nan 8.360 nan 0.000 0.491 308 D N -0.274 120.099 120.400 -0.045 0.000 2.349 308 D HA 0.064 4.705 4.640 0.001 0.000 0.224 308 D C -0.467 175.478 176.300 -0.593 0.000 1.029 308 D CA 0.436 54.255 54.000 -0.302 0.000 0.879 308 D CB -0.123 40.429 40.800 -0.414 0.000 0.906 308 D HN 0.234 nan 8.370 nan 0.000 0.528 309 Y N -1.133 119.205 120.300 0.063 0.000 2.524 309 Y HA 0.455 5.006 4.550 0.001 0.000 0.344 309 Y C 1.092 177.042 175.900 0.083 0.000 1.012 309 Y CA -0.750 57.406 58.100 0.093 0.000 1.068 309 Y CB 2.136 40.681 38.460 0.143 0.000 1.249 309 Y HN -0.338 nan 8.280 nan 0.000 0.468 310 S N -0.015 115.826 115.700 0.235 0.000 4.238 310 S HA 0.364 4.834 4.470 0.001 0.000 0.167 310 S C -0.770 173.943 174.600 0.188 0.000 0.921 310 S CA 0.052 58.355 58.200 0.170 0.000 1.128 310 S CB -0.081 63.188 63.200 0.116 0.000 1.636 310 S HN 0.247 nan 8.310 nan 0.000 0.753 311 V N 2.718 122.733 119.914 0.168 0.000 2.472 311 V HA 0.687 4.808 4.120 0.001 0.000 0.290 311 V C -0.743 175.433 176.094 0.137 0.000 1.037 311 V CA -0.485 61.917 62.300 0.169 0.000 0.908 311 V CB 1.454 33.371 31.823 0.156 0.000 0.985 311 V HN 0.393 nan 8.190 nan 0.000 0.454 312 V N 3.249 123.250 119.914 0.145 0.000 2.540 312 V HA 0.814 4.934 4.120 0.001 0.000 0.302 312 V C 0.082 176.228 176.094 0.087 0.000 1.035 312 V CA -0.566 61.777 62.300 0.071 0.000 0.873 312 V CB 1.821 33.682 31.823 0.062 0.000 0.992 312 V HN 1.000 nan 8.190 nan 0.000 0.428 313 A N 3.123 125.965 122.820 0.037 0.000 2.304 313 A HA 0.891 5.212 4.320 0.001 0.000 0.314 313 A C -0.279 177.397 177.584 0.153 0.000 1.187 313 A CA -0.414 51.705 52.037 0.137 0.000 0.810 313 A CB 1.710 20.774 19.000 0.105 0.000 1.183 313 A HN 0.796 nan 8.150 nan 0.000 0.487 314 T N 1.447 116.030 114.554 0.048 0.000 2.762 314 T HA 0.572 4.923 4.350 0.001 0.000 0.301 314 T C -0.698 173.695 174.700 -0.511 0.000 1.299 314 T CA -0.436 61.480 62.100 -0.308 0.000 1.005 314 T CB 0.441 69.145 68.868 -0.273 0.000 1.377 314 T HN 0.477 nan 8.240 nan 0.000 0.504 315 L N 2.487 123.267 121.223 -0.738 0.000 2.479 315 L HA 0.426 4.767 4.340 0.001 0.000 0.248 315 L C 2.143 178.807 176.870 -0.343 0.000 1.205 315 L CA -0.235 54.271 54.840 -0.556 0.000 0.817 315 L CB 0.157 41.904 42.059 -0.521 0.000 1.162 315 L HN 0.620 nan 8.230 nan 0.000 0.486 316 N N 0.167 118.684 118.700 -0.305 0.000 2.025 316 N HA -0.194 4.547 4.740 0.001 0.000 0.194 316 N C 1.667 176.890 175.510 -0.479 0.000 1.044 316 N CA 1.710 54.504 53.050 -0.428 0.000 0.851 316 N CB -0.243 37.949 38.487 -0.492 0.000 1.036 316 N HN 0.620 nan 8.380 nan 0.000 0.422 317 L N 1.008 122.047 121.223 -0.306 0.000 1.994 317 L HA -0.167 4.174 4.340 0.001 0.000 0.208 317 L C 1.737 178.367 176.870 -0.400 0.000 1.071 317 L CA 1.452 56.158 54.840 -0.224 0.000 0.745 317 L CB -0.506 41.452 42.059 -0.168 0.000 0.892 317 L HN 0.126 nan 8.230 nan 0.000 0.431 318 N N 0.611 119.112 118.700 -0.333 0.000 2.104 318 N HA -0.167 4.574 4.740 0.001 0.000 0.190 318 N C 1.737 177.164 175.510 -0.139 0.000 1.024 318 N CA 1.551 54.451 53.050 -0.250 0.000 0.853 318 N CB -0.944 37.406 38.487 -0.230 0.000 1.008 318 N HN 0.549 nan 8.380 nan 0.000 0.424 319 G N 0.453 109.152 108.800 -0.168 0.000 2.422 319 G HA2 -0.291 3.669 3.960 0.001 0.000 0.218 319 G HA3 -0.291 3.669 3.960 0.001 0.000 0.218 319 G C 1.343 176.221 174.900 -0.036 0.000 1.146 319 G CA 1.142 46.180 45.100 -0.104 0.000 0.769 319 G HN 0.364 nan 8.290 nan 0.000 0.547 320 D N -0.605 119.767 120.400 -0.046 0.000 2.097 320 D HA -0.147 4.493 4.640 0.001 0.000 0.195 320 D C 2.089 178.543 176.300 0.255 0.000 0.989 320 D CA 0.885 54.938 54.000 0.089 0.000 0.827 320 D CB -0.239 40.654 40.800 0.155 0.000 0.966 320 D HN 0.292 nan 8.370 nan 0.000 0.456 321 Y N 0.141 120.449 120.300 0.015 0.000 2.220 321 Y HA -0.009 4.542 4.550 0.001 0.000 0.291 321 Y C 2.657 178.570 175.900 0.022 0.000 1.129 321 Y CA 0.220 58.332 58.100 0.021 0.000 1.161 321 Y CB -0.969 37.503 38.460 0.021 0.000 0.997 321 Y HN -0.067 nan 8.280 nan 0.000 0.522 322 V N -0.837 119.197 119.914 0.200 0.000 2.407 322 V HA -0.254 3.866 4.120 0.001 0.000 0.248 322 V C 2.321 178.475 176.094 0.100 0.000 1.055 322 V CA 1.954 64.346 62.300 0.152 0.000 1.049 322 V CB -0.828 31.110 31.823 0.190 0.000 0.662 322 V HN 0.332 nan 8.190 nan 0.000 0.455 323 S N -0.013 115.736 115.700 0.082 0.000 2.370 323 S HA -0.247 4.223 4.470 0.001 0.000 0.226 323 S C 1.680 176.312 174.600 0.053 0.000 1.033 323 S CA 1.949 60.181 58.200 0.054 0.000 1.011 323 S CB -0.372 62.849 63.200 0.035 0.000 0.852 323 S HN 0.659 nan 8.310 nan 0.000 0.457 324 D N 1.206 121.641 120.400 0.059 0.000 2.123 324 D HA 0.127 4.768 4.640 0.001 0.000 0.200 324 D C 2.175 178.488 176.300 0.020 0.000 0.976 324 D CA 1.071 55.093 54.000 0.037 0.000 0.831 324 D CB -0.393 40.421 40.800 0.024 0.000 0.974 324 D HN 0.336 nan 8.370 nan 0.000 0.469 325 A N 0.478 123.308 122.820 0.017 0.000 1.883 325 A HA -0.157 4.163 4.320 0.001 0.000 0.217 325 A C 2.231 179.811 177.584 -0.006 0.000 1.186 325 A CA 1.041 53.075 52.037 -0.005 0.000 0.624 325 A CB -0.868 18.123 19.000 -0.014 0.000 0.822 325 A HN 0.219 nan 8.150 nan 0.000 0.444 326 L N -1.015 120.212 121.223 0.007 0.000 2.056 326 L HA -0.192 4.149 4.340 0.001 0.000 0.207 326 L C 3.140 180.031 176.870 0.035 0.000 1.078 326 L CA 1.093 55.939 54.840 0.010 0.000 0.749 326 L CB -0.576 41.499 42.059 0.027 0.000 0.901 326 L HN 0.478 nan 8.230 nan 0.000 0.433 327 A N -0.016 122.831 122.820 0.045 0.000 1.940 327 A HA -0.234 4.086 4.320 0.001 0.000 0.219 327 A C 2.487 180.104 177.584 0.056 0.000 1.176 327 A CA 1.798 53.872 52.037 0.062 0.000 0.631 327 A CB -0.676 18.360 19.000 0.060 0.000 0.814 327 A HN 0.452 nan 8.150 nan 0.000 0.446 328 A N -0.183 122.656 122.820 0.032 0.000 1.940 328 A HA -0.199 4.121 4.320 0.001 0.000 0.219 328 A C 1.871 179.472 177.584 0.028 0.000 1.176 328 A CA 1.632 53.682 52.037 0.022 0.000 0.631 328 A CB -0.552 18.449 19.000 0.001 0.000 0.814 328 A HN 0.663 nan 8.150 nan 0.000 0.446 329 E N -0.417 119.797 120.200 0.024 0.000 2.160 329 E HA -0.122 4.228 4.350 0.001 0.000 0.195 329 E C 1.320 177.956 176.600 0.059 0.000 0.991 329 E CA 1.530 57.940 56.400 0.017 0.000 0.810 329 E CB -0.232 29.467 29.700 -0.003 0.000 0.742 329 E HN 0.669 nan 8.360 nan 0.000 0.466 330 V N -3.608 116.378 119.914 0.121 0.000 3.099 330 V HA 0.564 4.685 4.120 0.001 0.000 0.356 330 V C 0.808 177.031 176.094 0.215 0.000 1.364 330 V CA 0.253 62.705 62.300 0.253 0.000 1.229 330 V CB 0.191 32.202 31.823 0.313 0.000 1.227 330 V HN 0.245 nan 8.190 nan 0.000 0.493 331 G N -1.563 107.314 108.800 0.128 0.000 2.255 331 G HA2 0.339 4.299 3.960 0.001 0.000 0.196 331 G HA3 0.339 4.299 3.960 0.001 0.000 0.196 331 G C 1.027 175.947 174.900 0.034 0.000 0.998 331 G CA 0.061 45.208 45.100 0.078 0.000 0.656 331 G HN 2.325 nan 8.290 nan 0.000 0.490 332 G N -0.553 108.272 108.800 0.042 0.000 2.525 332 G HA2 0.232 4.193 3.960 0.001 0.000 0.685 332 G HA3 0.232 4.193 3.960 0.001 0.000 0.685 332 G C 0.729 175.652 174.900 0.037 0.000 1.290 332 G CA -0.011 45.103 45.100 0.024 0.000 0.915 332 G HN 1.560 nan 8.290 nan 0.000 0.548 333 I N -1.230 119.363 120.570 0.040 0.000 3.334 333 I HA 0.309 4.479 4.170 0.001 0.000 0.282 333 I C 1.791 177.974 176.117 0.111 0.000 1.313 333 I CA 1.267 62.617 61.300 0.082 0.000 1.396 333 I CB -0.437 37.624 38.000 0.102 0.000 1.054 333 I HN 0.689 nan 8.210 nan 0.000 0.495 334 G N 1.352 110.165 108.800 0.021 0.000 2.813 334 G HA2 0.101 4.061 3.960 0.001 0.000 0.209 334 G HA3 0.101 4.061 3.960 0.001 0.000 0.209 334 G C 0.982 175.880 174.900 -0.003 0.000 1.150 334 G CA 0.035 45.119 45.100 -0.027 0.000 0.785 334 G HN 0.308 nan 8.290 nan 0.000 0.535 335 M N 1.000 120.619 119.600 0.032 0.000 2.963 335 M HA 0.496 4.976 4.480 0.001 0.000 0.350 335 M C -0.160 176.205 176.300 0.109 0.000 1.253 335 M CA -0.754 54.573 55.300 0.044 0.000 0.856 335 M CB 0.696 33.334 32.600 0.064 0.000 1.356 335 M HN 0.082 nan 8.290 nan 0.000 0.510 336 A N 2.221 125.105 122.820 0.105 0.000 2.745 336 A HA 0.728 5.048 4.320 0.001 0.000 0.301 336 A C -2.735 174.894 177.584 0.075 0.000 1.188 336 A CA -0.894 51.203 52.037 0.099 0.000 0.746 336 A CB 1.229 20.280 19.000 0.086 0.000 1.207 336 A HN 0.122 nan 8.150 nan 0.000 0.432 337 P HA 0.647 nan 4.420 nan 0.000 0.278 337 P C 0.212 177.530 177.300 0.030 0.000 1.266 337 P CA -0.089 63.049 63.100 0.064 0.000 0.807 337 P CB 2.061 33.821 31.700 0.100 0.000 1.094 338 G N -1.388 107.429 108.800 0.028 0.000 2.646 338 G HA2 0.622 4.582 3.960 0.001 0.000 0.291 338 G HA3 0.622 4.582 3.960 0.001 0.000 0.291 338 G C -2.098 172.788 174.900 -0.024 0.000 1.445 338 G CA -0.491 44.592 45.100 -0.027 0.000 0.814 338 G HN 0.576 nan 8.290 nan 0.000 0.495 339 A N 0.553 123.282 122.820 -0.152 0.000 2.486 339 A HA 0.789 5.109 4.320 0.001 0.000 0.300 339 A C -0.955 176.401 177.584 -0.379 0.000 1.048 339 A CA -0.865 50.956 52.037 -0.359 0.000 0.696 339 A CB 1.530 20.288 19.000 -0.402 0.000 1.278 339 A HN 0.509 nan 8.150 nan 0.000 0.405 340 N N 1.978 120.418 118.700 -0.434 0.000 2.444 340 N HA 0.538 5.278 4.740 0.001 0.000 0.262 340 N C -1.350 173.940 175.510 -0.366 0.000 0.974 340 N CA -0.068 52.788 53.050 -0.323 0.000 0.933 340 N CB 1.533 39.879 38.487 -0.234 0.000 1.137 340 N HN 0.561 nan 8.380 nan 0.000 0.498 341 L N 1.011 122.032 121.223 -0.336 0.000 2.362 341 L HA 0.471 4.812 4.340 0.001 0.000 0.271 341 L C 0.906 177.577 176.870 -0.333 0.000 1.002 341 L CA -0.599 54.056 54.840 -0.308 0.000 0.818 341 L CB 1.874 43.769 42.059 -0.274 0.000 1.298 341 L HN 0.488 nan 8.230 nan 0.000 0.420 342 S N -0.550 115.042 115.700 -0.180 0.000 2.589 342 S HA 0.350 4.820 4.470 0.001 0.000 0.272 342 S C 0.270 174.860 174.600 -0.018 0.000 1.096 342 S CA -0.615 57.518 58.200 -0.112 0.000 0.985 342 S CB 0.924 64.170 63.200 0.077 0.000 1.278 342 S HN 0.603 nan 8.310 nan 0.000 0.528 343 D N 0.745 121.242 120.400 0.161 0.000 2.349 343 D HA 0.133 4.773 4.640 0.001 0.000 0.215 343 D C 1.292 177.679 176.300 0.145 0.000 1.016 343 D CA 1.366 55.464 54.000 0.164 0.000 0.870 343 D CB 0.237 41.156 40.800 0.197 0.000 0.917 343 D HN 0.763 nan 8.370 nan 0.000 0.524 344 T N -3.569 111.092 114.554 0.178 0.000 2.992 344 T HA 0.112 4.462 4.350 0.001 0.000 0.255 344 T C 0.508 175.258 174.700 0.083 0.000 0.938 344 T CA -0.123 62.069 62.100 0.153 0.000 0.895 344 T CB 0.689 69.686 68.868 0.216 0.000 1.221 344 T HN -0.068 nan 8.240 nan 0.000 0.512 345 H N 0.957 120.053 119.070 0.044 0.000 2.797 345 H HA 0.893 5.449 4.556 0.001 0.000 0.362 345 H C -0.676 174.600 175.328 -0.086 0.000 1.183 345 H CA -0.252 55.805 56.048 0.015 0.000 1.197 345 H CB 1.972 31.732 29.762 -0.002 0.000 1.835 345 H HN 0.502 nan 8.280 nan 0.000 0.567 346 A N 1.434 124.238 122.820 -0.028 0.000 2.488 346 A HA 0.569 4.889 4.320 0.001 0.000 0.295 346 A C -1.449 175.940 177.584 -0.325 0.000 1.045 346 A CA -0.502 51.321 52.037 -0.357 0.000 0.703 346 A CB 0.883 19.438 19.000 -0.742 0.000 1.271 346 A HN 0.569 nan 8.150 nan 0.000 0.400 347 I N 2.375 122.688 120.570 -0.429 0.000 2.410 347 I HA 0.378 4.548 4.170 0.001 0.000 0.286 347 I C -1.193 174.663 176.117 -0.435 0.000 1.009 347 I CA -0.316 60.828 61.300 -0.261 0.000 1.111 347 I CB 1.379 39.306 38.000 -0.122 0.000 1.262 347 I HN 0.584 nan 8.210 nan 0.000 0.443 348 F N 4.847 124.763 119.950 -0.057 0.000 2.394 348 F HA 0.497 5.024 4.527 0.001 0.000 0.340 348 F C 0.488 176.268 175.800 -0.034 0.000 1.105 348 F CA -0.215 57.754 58.000 -0.053 0.000 1.124 348 F CB 1.036 40.016 39.000 -0.034 0.000 1.145 348 F HN 0.432 nan 8.300 nan 0.000 0.505 349 E N 1.986 122.233 120.200 0.078 0.000 2.422 349 E HA 0.568 4.919 4.350 0.001 0.000 0.289 349 E C -1.659 174.911 176.600 -0.051 0.000 0.985 349 E CA -0.850 55.548 56.400 -0.002 0.000 0.812 349 E CB 1.414 31.085 29.700 -0.048 0.000 1.226 349 E HN 0.739 nan 8.360 nan 0.000 0.419 350 A N 2.511 125.254 122.820 -0.129 0.000 2.406 350 A HA 0.246 4.566 4.320 0.001 0.000 0.243 350 A C 0.996 178.446 177.584 -0.223 0.000 1.082 350 A CA 0.433 52.342 52.037 -0.213 0.000 0.786 350 A CB 0.531 19.224 19.000 -0.511 0.000 1.029 350 A HN 0.736 nan 8.150 nan 0.000 0.495 351 T N 0.483 114.958 114.554 -0.131 0.000 2.915 351 T HA -0.019 4.332 4.350 0.001 0.000 0.269 351 T C 0.833 175.504 174.700 -0.048 0.000 1.071 351 T CA 1.943 64.006 62.100 -0.061 0.000 1.132 351 T CB -0.617 68.255 68.868 0.008 0.000 0.878 351 T HN 0.936 nan 8.240 nan 0.000 0.479 352 H N -0.288 118.791 119.070 0.015 0.000 2.597 352 H HA 0.625 5.182 4.556 0.001 0.000 0.370 352 H C 0.816 176.152 175.328 0.014 0.000 1.281 352 H CA -0.584 55.471 56.048 0.012 0.000 1.422 352 H CB 0.117 29.881 29.762 0.003 0.000 1.524 352 H HN 0.060 nan 8.280 nan 0.000 0.607 353 G N -1.185 107.766 108.800 0.252 0.000 2.641 353 G HA2 0.255 4.216 3.960 0.001 0.000 0.239 353 G HA3 0.255 4.216 3.960 0.001 0.000 0.239 353 G C 0.688 175.719 174.900 0.218 0.000 1.402 353 G CA -0.280 44.922 45.100 0.170 0.000 1.046 353 G HN 0.902 nan 8.290 nan 0.000 0.565 354 T N -2.561 112.060 114.554 0.112 0.000 3.118 354 T HA 0.336 4.687 4.350 0.001 0.000 0.260 354 T C 1.448 176.177 174.700 0.048 0.000 1.139 354 T CA 1.213 63.365 62.100 0.087 0.000 1.085 354 T CB -0.306 68.598 68.868 0.060 0.000 0.934 354 T HN 2.030 nan 8.240 nan 0.000 0.518 355 A N 2.393 125.232 122.820 0.031 0.000 2.312 355 A HA -0.069 4.251 4.320 0.001 0.000 0.286 355 A C -0.766 176.812 177.584 -0.009 0.000 1.425 355 A CA 0.440 52.470 52.037 -0.011 0.000 0.748 355 A CB -1.880 17.082 19.000 -0.063 0.000 1.126 355 A HN 0.476 nan 8.150 nan 0.000 0.368 356 P HA -0.165 nan 4.420 nan 0.000 0.219 356 P C 1.091 178.386 177.300 -0.007 0.000 1.146 356 P CA 1.589 64.690 63.100 0.001 0.000 0.808 356 P CB -0.054 31.648 31.700 0.004 0.000 0.779 357 D N -0.013 120.379 120.400 -0.014 0.000 2.312 357 D HA -0.119 4.521 4.640 0.001 0.000 0.211 357 D C 1.508 177.794 176.300 -0.023 0.000 0.964 357 D CA 0.825 54.814 54.000 -0.018 0.000 0.877 357 D CB -0.906 39.881 40.800 -0.021 0.000 0.924 357 D HN 0.358 nan 8.370 nan 0.000 0.515 358 I N -4.094 116.460 120.570 -0.028 0.000 4.240 358 I HA 0.500 4.670 4.170 0.001 0.000 0.331 358 I C 0.651 176.753 176.117 -0.026 0.000 1.381 358 I CA -0.793 60.487 61.300 -0.033 0.000 1.136 358 I CB 0.305 38.275 38.000 -0.050 0.000 1.137 358 I HN -0.080 nan 8.210 nan 0.000 0.411 359 A N 1.789 124.599 122.820 -0.017 0.000 2.540 359 A HA 0.430 4.750 4.320 0.001 0.000 0.239 359 A C 1.609 179.190 177.584 -0.005 0.000 1.061 359 A CA 0.845 52.878 52.037 -0.007 0.000 0.758 359 A CB -0.601 18.401 19.000 0.004 0.000 0.991 359 A HN 1.251 nan 8.150 nan 0.000 0.502 360 G N 1.077 109.876 108.800 -0.002 0.000 2.184 360 G HA2 -0.293 3.667 3.960 0.001 0.000 0.264 360 G HA3 -0.293 3.667 3.960 0.001 0.000 0.264 360 G C 0.565 175.462 174.900 -0.005 0.000 0.975 360 G CA 0.872 45.971 45.100 -0.000 0.000 0.642 360 G HN 0.854 nan 8.290 nan 0.000 0.536 361 Q N -0.557 119.236 119.800 -0.011 0.000 2.282 361 Q HA 0.407 4.748 4.340 0.001 0.000 0.206 361 Q C 1.741 177.732 176.000 -0.015 0.000 0.878 361 Q CA 0.311 56.106 55.803 -0.013 0.000 0.944 361 Q CB 0.768 29.495 28.738 -0.018 0.000 1.100 361 Q HN 1.440 nan 8.270 nan 0.000 0.509 362 G N 2.156 110.947 108.800 -0.014 0.000 2.273 362 G HA2 -0.321 3.639 3.960 0.001 0.000 0.280 362 G HA3 -0.321 3.639 3.960 0.001 0.000 0.280 362 G C 0.542 175.430 174.900 -0.020 0.000 1.047 362 G CA 0.928 46.021 45.100 -0.013 0.000 0.869 362 G HN 0.310 nan 8.290 nan 0.000 0.502 363 K N -0.409 119.971 120.400 -0.034 0.000 2.399 363 K HA 0.513 4.834 4.320 0.001 0.000 0.196 363 K C 1.704 178.258 176.600 -0.078 0.000 1.117 363 K CA 0.368 56.625 56.287 -0.050 0.000 0.965 363 K CB 0.497 32.966 32.500 -0.052 0.000 0.983 363 K HN 0.629 nan 8.250 nan 0.000 0.531 364 A N 2.415 125.185 122.820 -0.083 0.000 2.561 364 A HA -0.063 4.258 4.320 0.001 0.000 0.234 364 A C 0.056 177.553 177.584 -0.145 0.000 1.055 364 A CA 0.008 51.968 52.037 -0.127 0.000 0.756 364 A CB -0.065 18.858 19.000 -0.128 0.000 0.986 364 A HN 0.216 nan 8.150 nan 0.000 0.505 365 N N 2.567 121.143 118.700 -0.206 0.000 2.420 365 N HA 0.177 4.918 4.740 0.001 0.000 0.262 365 N C -1.687 173.743 175.510 -0.133 0.000 1.144 365 N CA -1.804 51.098 53.050 -0.246 0.000 0.952 365 N CB 1.060 39.380 38.487 -0.278 0.000 1.081 365 N HN 0.362 nan 8.380 nan 0.000 0.480 366 P HA 0.085 nan 4.420 nan 0.000 0.249 366 P C 0.645 178.002 177.300 0.095 0.000 1.229 366 P CA 0.194 63.334 63.100 0.067 0.000 0.788 366 P CB 0.438 32.207 31.700 0.116 0.000 1.072 367 S N 0.263 115.989 115.700 0.044 0.000 2.368 367 S HA -0.117 4.354 4.470 0.001 0.000 0.225 367 S C 2.105 176.728 174.600 0.038 0.000 1.030 367 S CA 1.609 59.833 58.200 0.040 0.000 0.999 367 S CB -0.819 62.333 63.200 -0.081 0.000 0.844 367 S HN 0.268 nan 8.310 nan 0.000 0.459 368 S N 1.512 117.257 115.700 0.074 0.000 2.359 368 S HA -0.062 4.408 4.470 0.001 0.000 0.224 368 S C 1.804 176.460 174.600 0.092 0.000 1.035 368 S CA 1.057 59.322 58.200 0.108 0.000 1.018 368 S CB -0.420 62.905 63.200 0.207 0.000 0.876 368 S HN 0.322 nan 8.310 nan 0.000 0.448 369 L N 1.510 122.802 121.223 0.115 0.000 2.109 369 L HA 0.141 4.482 4.340 0.001 0.000 0.207 369 L C 1.880 178.795 176.870 0.075 0.000 1.086 369 L CA 1.338 56.228 54.840 0.083 0.000 0.760 369 L CB -0.489 41.624 42.059 0.089 0.000 0.910 369 L HN 0.270 nan 8.230 nan 0.000 0.437 370 I N -1.012 119.604 120.570 0.076 0.000 2.226 370 I HA -0.326 3.844 4.170 0.001 0.000 0.245 370 I C 2.196 178.356 176.117 0.071 0.000 1.100 370 I CA 1.308 62.651 61.300 0.072 0.000 1.374 370 I CB -0.236 37.810 38.000 0.077 0.000 1.057 370 I HN 0.231 nan 8.210 nan 0.000 0.413 371 L N -0.421 120.843 121.223 0.068 0.000 2.291 371 L HA -0.127 4.214 4.340 0.001 0.000 0.214 371 L C 2.497 179.424 176.870 0.096 0.000 1.120 371 L CA 0.723 55.617 54.840 0.090 0.000 0.799 371 L CB -0.422 41.700 42.059 0.104 0.000 0.925 371 L HN 0.163 nan 8.230 nan 0.000 0.446 372 S N 0.081 115.836 115.700 0.091 0.000 2.387 372 S HA -0.066 4.405 4.470 0.001 0.000 0.226 372 S C 2.206 176.827 174.600 0.035 0.000 1.026 372 S CA 1.019 59.292 58.200 0.122 0.000 0.972 372 S CB -0.095 63.191 63.200 0.142 0.000 0.814 372 S HN 0.487 nan 8.310 nan 0.000 0.477 373 A N 1.089 123.918 122.820 0.016 0.000 2.015 373 A HA 0.020 4.340 4.320 0.001 0.000 0.219 373 A C 2.248 179.782 177.584 -0.084 0.000 1.163 373 A CA 0.979 52.986 52.037 -0.049 0.000 0.646 373 A CB -0.697 18.338 19.000 0.059 0.000 0.806 373 A HN 0.328 nan 8.150 nan 0.000 0.448 374 V N 0.027 119.940 119.914 -0.001 0.000 2.295 374 V HA -0.343 3.777 4.120 0.001 0.000 0.246 374 V C 2.630 178.713 176.094 -0.017 0.000 1.049 374 V CA 2.397 64.714 62.300 0.029 0.000 1.024 374 V CB -0.712 31.168 31.823 0.095 0.000 0.648 374 V HN 0.607 nan 8.190 nan 0.000 0.447 375 M N -1.212 118.378 119.600 -0.016 0.000 2.149 375 M HA -0.265 4.216 4.480 0.001 0.000 0.261 375 M C 2.262 178.387 176.300 -0.291 0.000 1.064 375 M CA 2.150 57.459 55.300 0.016 0.000 1.102 375 M CB -0.447 32.289 32.600 0.226 0.000 1.369 375 M HN 0.355 nan 8.290 nan 0.000 0.408 376 M N 0.507 119.563 119.600 -0.907 0.000 2.099 376 M HA -0.196 4.285 4.480 0.001 0.000 0.262 376 M C 1.964 177.974 176.300 -0.483 0.000 1.067 376 M CA 1.726 56.177 55.300 -1.416 0.000 1.124 376 M CB -0.046 31.786 32.600 -1.280 0.000 1.353 376 M HN 0.231 nan 8.290 nan 0.000 0.410 377 L N 0.075 121.136 121.223 -0.270 0.000 2.046 377 L HA -0.225 4.115 4.340 0.001 0.000 0.208 377 L C 2.221 179.089 176.870 -0.003 0.000 1.077 377 L CA 1.550 56.329 54.840 -0.101 0.000 0.747 377 L CB -0.667 41.424 42.059 0.053 0.000 0.896 377 L HN 0.361 nan 8.230 nan 0.000 0.432 378 E N -1.028 119.191 120.200 0.032 0.000 2.110 378 E HA -0.291 4.060 4.350 0.001 0.000 0.193 378 E C 2.028 178.693 176.600 0.109 0.000 0.988 378 E CA 1.371 57.832 56.400 0.102 0.000 0.804 378 E CB -0.157 29.625 29.700 0.136 0.000 0.745 378 E HN 0.494 nan 8.360 nan 0.000 0.458 379 H N 0.402 119.472 119.070 -0.000 0.000 2.387 379 H HA -0.016 4.540 4.556 0.001 0.000 0.299 379 H C 1.679 176.989 175.328 -0.030 0.000 1.090 379 H CA 1.170 57.250 56.048 0.054 0.000 1.332 379 H CB 0.056 29.934 29.762 0.193 0.000 1.386 379 H HN 0.062 nan 8.280 nan 0.000 0.516 380 L N -0.680 120.481 121.223 -0.103 0.000 2.610 380 L HA 0.118 4.458 4.340 0.001 0.000 0.232 380 L C 1.495 178.264 176.870 -0.168 0.000 1.149 380 L CA 0.547 55.214 54.840 -0.288 0.000 0.872 380 L CB -0.099 41.560 42.059 -0.667 0.000 0.992 380 L HN 0.652 nan 8.230 nan 0.000 0.447 381 G N -1.090 107.709 108.800 -0.002 0.000 2.176 381 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 381 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 381 G C -0.293 174.823 174.900 0.360 0.000 1.024 381 G CA -0.279 44.903 45.100 0.136 0.000 0.755 381 G HN 0.346 nan 8.290 nan 0.000 0.507 382 W N 1.162 122.475 121.300 0.023 0.000 1.899 382 W HA 0.608 5.269 4.660 0.001 0.000 0.325 382 W C 1.442 178.043 176.519 0.137 0.000 0.737 382 W CA -1.305 56.097 57.345 0.095 0.000 2.332 382 W CB 0.048 29.568 29.460 0.100 0.000 2.200 382 W HN 0.227 nan 8.180 nan 0.000 0.530 383 G N 0.761 109.736 108.800 0.292 0.000 2.442 383 G HA2 -0.308 3.652 3.960 0.001 0.000 0.219 383 G HA3 -0.308 3.652 3.960 0.001 0.000 0.219 383 G C 1.288 176.279 174.900 0.152 0.000 1.141 383 G CA 1.187 46.401 45.100 0.190 0.000 0.763 383 G HN 0.287 nan 8.290 nan 0.000 0.554 384 E N 0.798 121.092 120.200 0.157 0.000 2.072 384 E HA 0.098 4.449 4.350 0.001 0.000 0.191 384 E C 2.791 179.345 176.600 -0.076 0.000 0.985 384 E CA 1.064 57.479 56.400 0.025 0.000 0.801 384 E CB -0.368 29.321 29.700 -0.018 0.000 0.750 384 E HN 0.385 nan 8.360 nan 0.000 0.452 385 A N 1.249 124.029 122.820 -0.065 0.000 1.902 385 A HA -0.071 4.249 4.320 0.001 0.000 0.217 385 A C 2.386 179.977 177.584 0.011 0.000 1.181 385 A CA 1.726 53.698 52.037 -0.108 0.000 0.623 385 A CB -0.883 18.152 19.000 0.058 0.000 0.818 385 A HN 0.287 nan 8.150 nan 0.000 0.443 386 A N -0.646 122.233 122.820 0.098 0.000 1.865 386 A HA -0.253 4.068 4.320 0.001 0.000 0.217 386 A C 2.137 179.779 177.584 0.097 0.000 1.191 386 A CA 1.790 53.889 52.037 0.102 0.000 0.623 386 A CB -0.675 18.396 19.000 0.118 0.000 0.826 386 A HN 0.637 nan 8.150 nan 0.000 0.444 387 Q N -0.865 118.985 119.800 0.083 0.000 2.124 387 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 387 Q C 2.401 178.453 176.000 0.087 0.000 0.977 387 Q CA 1.249 57.102 55.803 0.083 0.000 0.850 387 Q CB -0.376 28.400 28.738 0.063 0.000 0.901 387 Q HN 0.705 nan 8.270 nan 0.000 0.429 388 A N 0.864 123.716 122.820 0.053 0.000 1.902 388 A HA -0.178 4.142 4.320 0.001 0.000 0.217 388 A C 1.994 179.736 177.584 0.264 0.000 1.181 388 A CA 1.121 53.214 52.037 0.094 0.000 0.623 388 A CB -0.579 18.388 19.000 -0.055 0.000 0.818 388 A HN 0.310 nan 8.150 nan 0.000 0.443 389 I N -0.537 120.167 120.570 0.224 0.000 2.226 389 I HA -0.202 3.969 4.170 0.001 0.000 0.245 389 I C 2.334 178.570 176.117 0.198 0.000 1.100 389 I CA 1.081 62.558 61.300 0.296 0.000 1.374 389 I CB -0.382 37.740 38.000 0.204 0.000 1.057 389 I HN 0.147 nan 8.210 nan 0.000 0.413 390 V N 1.171 121.194 119.914 0.182 0.000 2.343 390 V HA -0.302 3.819 4.120 0.001 0.000 0.247 390 V C 2.753 178.962 176.094 0.192 0.000 1.051 390 V CA 2.029 64.460 62.300 0.220 0.000 1.036 390 V CB -1.000 30.956 31.823 0.220 0.000 0.654 390 V HN 0.494 nan 8.190 nan 0.000 0.451 391 A N -0.001 122.905 122.820 0.144 0.000 1.877 391 A HA -0.148 4.173 4.320 0.001 0.000 0.216 391 A C 2.435 180.056 177.584 0.063 0.000 1.186 391 A CA 2.219 54.318 52.037 0.104 0.000 0.620 391 A CB -0.836 18.217 19.000 0.088 0.000 0.822 391 A HN 0.578 nan 8.150 nan 0.000 0.443 392 A N -0.960 121.885 122.820 0.042 0.000 1.902 392 A HA -0.114 4.206 4.320 0.001 0.000 0.217 392 A C 2.208 179.718 177.584 -0.125 0.000 1.181 392 A CA 2.296 54.261 52.037 -0.119 0.000 0.623 392 A CB -0.515 18.268 19.000 -0.362 0.000 0.818 392 A HN 0.618 nan 8.150 nan 0.000 0.443 393 M N 0.434 119.999 119.600 -0.059 0.000 2.086 393 M HA -0.140 4.341 4.480 0.001 0.000 0.261 393 M C 1.554 177.862 176.300 0.013 0.000 1.067 393 M CA 1.964 57.215 55.300 -0.082 0.000 1.116 393 M CB -0.653 31.856 32.600 -0.151 0.000 1.348 393 M HN 0.389 nan 8.290 nan 0.000 0.407 394 N N 0.518 119.307 118.700 0.147 0.000 2.069 394 N HA -0.113 4.628 4.740 0.001 0.000 0.191 394 N C 1.692 177.245 175.510 0.071 0.000 1.031 394 N CA 1.959 55.121 53.050 0.187 0.000 0.852 394 N CB -0.595 37.985 38.487 0.156 0.000 1.018 394 N HN 0.559 nan 8.380 nan 0.000 0.423 395 A N 0.047 122.879 122.820 0.021 0.000 1.929 395 A HA -0.054 4.267 4.320 0.001 0.000 0.216 395 A C 2.373 179.941 177.584 -0.027 0.000 1.176 395 A CA 1.666 53.697 52.037 -0.009 0.000 0.628 395 A CB -0.797 18.183 19.000 -0.034 0.000 0.816 395 A HN 0.283 nan 8.150 nan 0.000 0.444 396 T N 0.234 114.754 114.554 -0.056 0.000 2.737 396 T HA -0.083 4.267 4.350 0.001 0.000 0.265 396 T C 1.733 176.448 174.700 0.026 0.000 1.038 396 T CA 1.629 63.692 62.100 -0.062 0.000 1.144 396 T CB -0.329 68.432 68.868 -0.178 0.000 0.866 396 T HN 0.301 nan 8.240 nan 0.000 0.434 397 I N 1.724 122.326 120.570 0.054 0.000 2.315 397 I HA -0.057 4.113 4.170 0.001 0.000 0.248 397 I C 2.665 178.802 176.117 0.034 0.000 1.117 397 I CA 0.792 62.129 61.300 0.061 0.000 1.404 397 I CB -0.697 37.324 38.000 0.036 0.000 1.071 397 I HN 0.166 nan 8.210 nan 0.000 0.419 398 A N 0.189 123.026 122.820 0.028 0.000 2.019 398 A HA -0.050 4.270 4.320 0.001 0.000 0.219 398 A C 2.364 179.960 177.584 0.020 0.000 1.164 398 A CA 1.608 53.659 52.037 0.023 0.000 0.644 398 A CB -0.860 18.155 19.000 0.024 0.000 0.805 398 A HN 0.387 nan 8.150 nan 0.000 0.449 399 A N -1.772 121.056 122.820 0.014 0.000 2.238 399 A HA 0.410 4.731 4.320 0.001 0.000 0.208 399 A C 1.721 179.314 177.584 0.015 0.000 1.177 399 A CA 1.154 53.196 52.037 0.008 0.000 0.804 399 A CB -0.897 18.099 19.000 -0.007 0.000 0.823 399 A HN 1.872 nan 8.150 nan 0.000 0.482 400 G N -0.494 108.321 108.800 0.025 0.000 2.137 400 G HA2 -0.216 3.745 3.960 0.001 0.000 0.237 400 G HA3 -0.216 3.745 3.960 0.001 0.000 0.237 400 G C -0.278 174.645 174.900 0.037 0.000 1.002 400 G CA 0.227 45.343 45.100 0.027 0.000 0.702 400 G HN 0.622 nan 8.290 nan 0.000 0.515 401 E N 0.226 120.463 120.200 0.061 0.000 2.014 401 E HA 0.492 4.843 4.350 0.001 0.000 0.275 401 E C 0.361 177.087 176.600 0.209 0.000 0.997 401 E CA -0.218 56.245 56.400 0.105 0.000 0.804 401 E CB 1.624 31.367 29.700 0.072 0.000 1.090 401 E HN 0.806 nan 8.360 nan 0.000 0.401 402 V N -0.190 119.785 119.914 0.101 0.000 3.078 402 V HA 0.585 4.706 4.120 0.001 0.000 0.311 402 V C 0.285 176.286 176.094 -0.154 0.000 1.138 402 V CA -1.079 61.180 62.300 -0.068 0.000 1.007 402 V CB 1.627 33.393 31.823 -0.095 0.000 1.045 402 V HN 0.570 nan 8.190 nan 0.000 0.432 403 T N -0.138 114.188 114.554 -0.380 0.000 2.732 403 T HA 0.467 4.817 4.350 0.001 0.000 0.287 403 T C 1.438 176.037 174.700 -0.168 0.000 0.993 403 T CA 0.214 62.156 62.100 -0.264 0.000 0.966 403 T CB 0.807 69.460 68.868 -0.358 0.000 1.047 403 T HN 1.488 nan 8.240 nan 0.000 0.527 404 G N 0.548 109.273 108.800 -0.124 0.000 2.432 404 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 404 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 404 G C 1.250 176.097 174.900 -0.088 0.000 1.135 404 G CA 0.920 45.967 45.100 -0.088 0.000 0.767 404 G HN 0.934 nan 8.290 nan 0.000 0.550 405 D N 0.929 121.262 120.400 -0.112 0.000 2.144 405 D HA -0.105 4.536 4.640 0.001 0.000 0.200 405 D C 2.435 178.687 176.300 -0.080 0.000 0.978 405 D CA 0.564 54.507 54.000 -0.095 0.000 0.833 405 D CB -0.546 40.186 40.800 -0.113 0.000 0.961 405 D HN 0.403 nan 8.370 nan 0.000 0.470 406 L N 0.520 121.683 121.223 -0.100 0.000 2.095 406 L HA 0.055 4.396 4.340 0.001 0.000 0.204 406 L C 2.873 179.713 176.870 -0.049 0.000 1.080 406 L CA 0.927 55.724 54.840 -0.072 0.000 0.759 406 L CB -0.488 41.511 42.059 -0.099 0.000 0.914 406 L HN 0.028 nan 8.230 nan 0.000 0.439 407 A N 0.300 123.085 122.820 -0.058 0.000 2.019 407 A HA -0.120 4.200 4.320 0.001 0.000 0.219 407 A C 2.433 180.000 177.584 -0.030 0.000 1.164 407 A CA 1.516 53.531 52.037 -0.038 0.000 0.644 407 A CB -0.542 18.435 19.000 -0.039 0.000 0.805 407 A HN 0.392 nan 8.150 nan 0.000 0.449 408 A N -0.405 122.394 122.820 -0.035 0.000 2.121 408 A HA 0.104 4.425 4.320 0.001 0.000 0.218 408 A C 1.881 179.452 177.584 -0.022 0.000 1.154 408 A CA 1.086 53.106 52.037 -0.029 0.000 0.679 408 A CB -0.476 18.504 19.000 -0.034 0.000 0.795 408 A HN 0.496 nan 8.150 nan 0.000 0.458 409 L N -1.521 119.690 121.223 -0.019 0.000 2.492 409 L HA 0.119 4.459 4.340 0.001 0.000 0.223 409 L C 0.606 177.471 176.870 -0.007 0.000 1.132 409 L CA 0.360 55.194 54.840 -0.011 0.000 0.850 409 L CB -0.180 41.877 42.059 -0.003 0.000 0.966 409 L HN 0.241 nan 8.230 nan 0.000 0.454 410 R N -1.261 119.235 120.500 -0.007 0.000 2.604 410 R HA 0.299 4.639 4.340 0.001 0.000 0.281 410 R C 0.619 176.915 176.300 -0.006 0.000 1.020 410 R CA -0.210 55.887 56.100 -0.004 0.000 0.899 410 R CB 1.543 31.844 30.300 0.002 0.000 1.205 410 R HN -0.100 nan 8.270 nan 0.000 0.450 411 G N 0.845 109.641 108.800 -0.006 0.000 2.598 411 G HA2 -0.194 3.767 3.960 0.001 0.000 0.215 411 G HA3 -0.194 3.767 3.960 0.001 0.000 0.215 411 G C 0.521 175.418 174.900 -0.005 0.000 1.131 411 G CA 0.574 45.670 45.100 -0.007 0.000 0.785 411 G HN 0.701 nan 8.290 nan 0.000 0.539 412 D N -0.291 120.108 120.400 -0.002 0.000 2.388 412 D HA 0.168 4.809 4.640 0.001 0.000 0.221 412 D C 0.082 176.382 176.300 0.001 0.000 1.133 412 D CA -0.385 53.615 54.000 -0.000 0.000 0.831 412 D CB 0.356 41.157 40.800 0.002 0.000 0.962 412 D HN 0.054 nan 8.370 nan 0.000 0.502 413 V N 1.917 121.831 119.914 -0.001 0.000 2.525 413 V HA 0.418 4.538 4.120 0.001 0.000 0.299 413 V C -2.334 173.756 176.094 -0.007 0.000 1.034 413 V CA -1.428 60.871 62.300 -0.001 0.000 0.863 413 V CB 2.381 34.204 31.823 -0.001 0.000 0.999 413 V HN 0.050 nan 8.190 nan 0.000 0.423 414 P HA 0.568 nan 4.420 nan 0.000 0.282 414 P C -0.774 176.519 177.300 -0.011 0.000 1.259 414 P CA -0.434 62.661 63.100 -0.008 0.000 0.826 414 P CB 1.652 33.349 31.700 -0.003 0.000 1.064 415 A N 2.367 125.177 122.820 -0.017 0.000 2.310 415 A HA 0.601 4.921 4.320 0.001 0.000 0.299 415 A C -0.156 177.422 177.584 -0.010 0.000 1.147 415 A CA -0.685 51.337 52.037 -0.024 0.000 0.818 415 A CB 0.023 19.002 19.000 -0.035 0.000 1.096 415 A HN 0.521 nan 8.150 nan 0.000 0.495 416 L N 1.856 123.077 121.223 -0.004 0.000 2.331 416 L HA 0.444 4.784 4.340 0.001 0.000 0.275 416 L C 1.009 177.887 176.870 0.012 0.000 1.022 416 L CA -0.658 54.196 54.840 0.024 0.000 0.812 416 L CB 2.002 44.112 42.059 0.085 0.000 1.257 416 L HN 0.935 nan 8.230 nan 0.000 0.435 417 S N 0.223 115.934 115.700 0.019 0.000 2.596 417 S HA 0.079 4.550 4.470 0.001 0.000 0.260 417 S C 1.076 175.700 174.600 0.039 0.000 1.336 417 S CA -0.181 58.026 58.200 0.011 0.000 0.993 417 S CB 1.033 64.238 63.200 0.008 0.000 0.923 417 S HN 0.668 nan 8.310 nan 0.000 0.567 418 T N 1.713 116.281 114.554 0.023 0.000 2.665 418 T HA -0.152 4.199 4.350 0.001 0.000 0.268 418 T C 2.182 176.934 174.700 0.087 0.000 1.035 418 T CA 2.275 64.407 62.100 0.054 0.000 1.151 418 T CB -1.328 67.551 68.868 0.020 0.000 0.862 418 T HN 0.973 nan 8.240 nan 0.000 0.438 419 T N 0.930 115.509 114.554 0.042 0.000 2.788 419 T HA -0.068 4.282 4.350 0.001 0.000 0.268 419 T C 1.761 176.475 174.700 0.023 0.000 1.044 419 T CA 1.244 63.359 62.100 0.024 0.000 1.139 419 T CB -0.407 68.465 68.868 0.006 0.000 0.867 419 T HN 0.477 nan 8.240 nan 0.000 0.454 420 E N 0.271 120.494 120.200 0.038 0.000 2.110 420 E HA -0.008 4.343 4.350 0.001 0.000 0.193 420 E C 1.732 178.361 176.600 0.048 0.000 0.988 420 E CA 1.055 57.474 56.400 0.031 0.000 0.804 420 E CB -0.306 29.415 29.700 0.035 0.000 0.745 420 E HN 0.565 nan 8.360 nan 0.000 0.458 421 F N 1.512 121.430 119.950 -0.054 0.000 2.146 421 F HA -0.159 4.369 4.527 0.001 0.000 0.298 421 F C 2.269 178.024 175.800 -0.075 0.000 1.096 421 F CA 1.439 59.399 58.000 -0.067 0.000 1.275 421 F CB -0.425 38.534 39.000 -0.068 0.000 1.008 421 F HN -0.139 nan 8.300 nan 0.000 0.480 422 T N 0.630 115.129 114.554 -0.091 0.000 2.720 422 T HA -0.184 4.167 4.350 0.001 0.000 0.268 422 T C 2.222 176.795 174.700 -0.211 0.000 1.037 422 T CA 1.505 63.501 62.100 -0.173 0.000 1.144 422 T CB -0.813 68.032 68.868 -0.039 0.000 0.864 422 T HN 0.366 nan 8.240 nan 0.000 0.444 423 A N 1.337 124.074 122.820 -0.138 0.000 1.902 423 A HA 0.142 4.463 4.320 0.001 0.000 0.217 423 A C 2.631 180.103 177.584 -0.187 0.000 1.181 423 A CA 1.849 53.811 52.037 -0.125 0.000 0.623 423 A CB -1.061 17.896 19.000 -0.072 0.000 0.818 423 A HN 0.510 nan 8.150 nan 0.000 0.443 424 A N -0.480 122.203 122.820 -0.229 0.000 1.933 424 A HA -0.020 4.300 4.320 0.001 0.000 0.218 424 A C 2.199 179.561 177.584 -0.371 0.000 1.175 424 A CA 1.438 53.323 52.037 -0.254 0.000 0.628 424 A CB -0.507 18.364 19.000 -0.215 0.000 0.814 424 A HN 0.475 nan 8.150 nan 0.000 0.444 425 L N -0.745 120.154 121.223 -0.539 0.000 2.005 425 L HA -0.135 4.206 4.340 0.001 0.000 0.207 425 L C 2.507 178.972 176.870 -0.676 0.000 1.072 425 L CA 1.366 55.835 54.840 -0.618 0.000 0.744 425 L CB -0.385 41.267 42.059 -0.679 0.000 0.895 425 L HN 0.381 nan 8.230 nan 0.000 0.433 426 I N 0.023 120.303 120.570 -0.484 0.000 2.286 426 I HA -0.291 3.879 4.170 0.001 0.000 0.248 426 I C 2.573 178.516 176.117 -0.290 0.000 1.115 426 I CA 1.162 62.239 61.300 -0.371 0.000 1.392 426 I CB -0.297 37.668 38.000 -0.058 0.000 1.065 426 I HN 0.352 nan 8.210 nan 0.000 0.418 427 R N 1.322 121.684 120.500 -0.232 0.000 2.341 427 R HA -0.086 4.254 4.340 0.001 0.000 0.213 427 R C 1.754 177.956 176.300 -0.163 0.000 1.082 427 R CA 0.917 56.930 56.100 -0.145 0.000 1.017 427 R CB -0.434 29.796 30.300 -0.116 0.000 0.860 427 R HN 0.342 nan 8.270 nan 0.000 0.473 428 R N -0.072 120.251 120.500 -0.294 0.000 2.300 428 R HA 0.192 4.532 4.340 0.001 0.000 0.199 428 R C 0.092 176.288 176.300 -0.172 0.000 0.920 428 R CA -0.172 55.783 56.100 -0.242 0.000 1.046 428 R CB 0.066 30.198 30.300 -0.281 0.000 0.984 428 R HN 0.107 nan 8.270 nan 0.000 0.493 429 F N 0.000 119.914 119.950 -0.060 0.000 2.286 429 F HA 0.000 4.527 4.527 0.001 0.000 0.279 429 F CA 0.000 57.967 58.000 -0.056 0.000 1.383 429 F CB 0.000 38.965 39.000 -0.059 0.000 1.145 429 F HN 0.000 nan 8.300 nan 0.000 0.574