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 3o7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVVLMTKPGT SDFVWNGIPL SMELNLWNIK EYSGSVAMKF DGEKITFDAD DATA SEQUENCE IQNLSPKEPE RYVLGYPEFY YGYKPWENHT AEGSKLPVPV SSMKSFSVEV DATA SEQUENCE SFDIHHEPSL PLNFAMETWL TREKYQTEAS IGDVEIMVWF YFNNLTPGGE DATA SEQUENCE KIEEFTIPFV LNGESVEGTW ELWLAEWGWD YLAFRLKCPV KKGRVKFDVR DATA SEQUENCE HFLDAAGKAL SSSARVKDFE DLYFTVWEIG TEFGSPETKS AQFGWKFENF DATA SEQUENCE SIDLEVREHH HHHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.715 32.600 0.192 0.000 1.302 2 V N 3.060 122.959 119.914 -0.026 0.000 2.370 2 V HA 0.730 4.850 4.120 -0.000 0.000 0.279 2 V C -0.349 175.738 176.094 -0.011 0.000 1.029 2 V CA -0.654 61.596 62.300 -0.082 0.000 0.870 2 V CB 1.521 33.279 31.823 -0.108 0.000 0.984 2 V HN 0.729 nan 8.190 nan 0.000 0.451 3 V N 6.611 126.521 119.914 -0.006 0.000 2.409 3 V HA 0.549 4.669 4.120 -0.000 0.000 0.291 3 V C -0.517 175.549 176.094 -0.046 0.000 1.020 3 V CA -0.523 61.782 62.300 0.009 0.000 0.848 3 V CB 1.620 33.471 31.823 0.046 0.000 0.990 3 V HN 0.674 nan 8.190 nan 0.000 0.430 4 L N 6.331 127.534 121.223 -0.034 0.000 2.410 4 L HA 0.785 5.125 4.340 -0.000 0.000 0.270 4 L C -0.736 176.121 176.870 -0.021 0.000 0.983 4 L CA -0.184 54.629 54.840 -0.046 0.000 0.822 4 L CB 1.888 43.913 42.059 -0.057 0.000 1.285 4 L HN 0.662 nan 8.230 nan 0.000 0.409 5 M N 3.723 123.313 119.600 -0.016 0.000 2.393 5 M HA 0.417 4.897 4.480 -0.000 0.000 0.299 5 M C -0.083 176.219 176.300 0.004 0.000 1.103 5 M CA -0.446 54.860 55.300 0.010 0.000 0.910 5 M CB 2.334 34.957 32.600 0.039 0.000 1.659 5 M HN 0.702 nan 8.290 nan 0.000 0.445 6 T N -1.557 113.006 114.554 0.014 0.000 3.231 6 T HA 0.351 4.700 4.350 -0.000 0.000 0.292 6 T C -0.260 174.479 174.700 0.065 0.000 1.001 6 T CA -0.415 61.692 62.100 0.011 0.000 0.920 6 T CB -0.013 68.847 68.868 -0.014 0.000 1.140 6 T HN 0.793 nan 8.240 nan 0.000 0.525 7 K N -0.365 120.089 120.400 0.090 0.000 2.579 7 K HA 0.698 5.017 4.320 -0.000 0.000 0.284 7 K C -3.539 173.137 176.600 0.127 0.000 0.990 7 K CA -2.164 54.209 56.287 0.143 0.000 0.880 7 K CB 0.444 33.019 32.500 0.126 0.000 1.488 7 K HN -0.252 nan 8.250 nan 0.000 0.425 8 P HA 0.265 nan 4.420 nan 0.000 0.266 8 P C -0.345 177.016 177.300 0.102 0.000 1.195 8 P CA 0.499 63.673 63.100 0.123 0.000 0.768 8 P CB 0.730 32.512 31.700 0.136 0.000 0.838 9 G N 0.426 109.284 108.800 0.096 0.000 2.359 9 G HA2 0.357 4.317 3.960 -0.000 0.000 0.293 9 G HA3 0.357 4.317 3.960 -0.000 0.000 0.293 9 G C -1.597 173.346 174.900 0.071 0.000 1.300 9 G CA -0.632 44.511 45.100 0.072 0.000 0.888 9 G HN 0.462 nan 8.290 nan 0.000 0.541 10 T N 0.410 114.984 114.554 0.032 0.000 2.887 10 T HA 0.822 5.172 4.350 -0.000 0.000 0.288 10 T C -0.445 174.258 174.700 0.004 0.000 1.021 10 T CA -0.417 61.692 62.100 0.015 0.000 1.000 10 T CB 1.703 70.528 68.868 -0.070 0.000 1.034 10 T HN 0.924 nan 8.240 nan 0.000 0.467 11 S N 1.728 117.463 115.700 0.057 0.000 2.546 11 S HA 0.497 4.967 4.470 -0.000 0.000 0.272 11 S C -1.371 173.341 174.600 0.187 0.000 1.140 11 S CA -1.038 57.221 58.200 0.098 0.000 0.920 11 S CB 1.627 64.886 63.200 0.098 0.000 1.083 11 S HN 0.620 nan 8.310 nan 0.000 0.476 12 D N 1.830 122.346 120.400 0.192 0.000 2.283 12 D HA 0.739 5.379 4.640 -0.000 0.000 0.248 12 D C -0.268 176.195 176.300 0.271 0.000 1.072 12 D CA 0.014 54.129 54.000 0.192 0.000 0.929 12 D CB 0.743 41.636 40.800 0.155 0.000 1.182 12 D HN 0.473 nan 8.370 nan 0.000 0.433 13 F N -2.107 117.832 119.950 -0.018 0.000 2.779 13 F HA 0.648 5.175 4.527 -0.000 0.000 0.316 13 F C -1.754 174.017 175.800 -0.048 0.000 1.164 13 F CA -1.145 56.816 58.000 -0.065 0.000 0.924 13 F CB 1.006 39.850 39.000 -0.260 0.000 1.348 13 F HN 0.032 nan 8.300 nan 0.000 0.467 14 V N 1.681 121.660 119.914 0.109 0.000 2.443 14 V HA 0.312 4.432 4.120 -0.000 0.000 0.293 14 V C -1.790 174.489 176.094 0.308 0.000 1.021 14 V CA -0.389 61.981 62.300 0.116 0.000 0.848 14 V CB 1.497 33.420 31.823 0.167 0.000 0.998 14 V HN 0.803 nan 8.190 nan 0.000 0.424 15 W N 5.178 126.501 121.300 0.039 0.000 2.475 15 W HA 0.466 5.126 4.660 -0.000 0.000 0.320 15 W C 0.531 177.186 176.519 0.227 0.000 1.022 15 W CA -1.623 55.863 57.345 0.235 0.000 1.240 15 W CB 0.742 30.306 29.460 0.172 0.000 1.328 15 W HN 0.874 nan 8.180 nan 0.000 0.439 16 N N 3.810 122.797 118.700 0.478 0.000 2.727 16 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 16 N C 0.980 176.555 175.510 0.108 0.000 1.048 16 N CA 1.035 54.197 53.050 0.186 0.000 0.714 16 N CB -1.019 37.446 38.487 -0.036 0.000 0.959 16 N HN 1.037 nan 8.380 nan 0.000 0.544 17 G N -0.906 107.988 108.800 0.157 0.000 2.155 17 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 17 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 17 G C 0.080 175.036 174.900 0.095 0.000 0.983 17 G CA 0.549 45.714 45.100 0.108 0.000 0.676 17 G HN 0.526 nan 8.290 nan 0.000 0.528 18 I N 2.369 123.011 120.570 0.121 0.000 2.330 18 I HA 0.345 4.514 4.170 -0.000 0.000 0.289 18 I C -1.951 174.259 176.117 0.154 0.000 1.001 18 I CA -2.618 58.758 61.300 0.127 0.000 1.193 18 I CB 1.929 39.983 38.000 0.090 0.000 1.345 18 I HN -0.136 nan 8.210 nan 0.000 0.461 19 P HA 0.310 nan 4.420 nan 0.000 0.276 19 P C -0.965 176.354 177.300 0.031 0.000 1.243 19 P CA 0.061 63.203 63.100 0.071 0.000 0.768 19 P CB 1.003 32.758 31.700 0.093 0.000 0.856 20 L N 1.819 122.853 121.223 -0.315 0.000 2.341 20 L HA 0.553 4.893 4.340 -0.000 0.000 0.254 20 L C 0.101 176.648 176.870 -0.538 0.000 1.040 20 L CA -0.737 53.817 54.840 -0.477 0.000 0.837 20 L CB 2.183 43.727 42.059 -0.859 0.000 1.425 20 L HN 0.201 nan 8.230 nan 0.000 0.414 21 S N 1.651 117.094 115.700 -0.427 0.000 2.521 21 S HA 0.746 5.216 4.470 -0.000 0.000 0.295 21 S C -0.681 173.866 174.600 -0.087 0.000 1.098 21 S CA -0.747 57.268 58.200 -0.307 0.000 0.999 21 S CB 1.783 64.564 63.200 -0.699 0.000 1.034 21 S HN 0.562 nan 8.310 nan 0.000 0.483 22 M N 1.359 121.110 119.600 0.252 0.000 2.404 22 M HA 0.690 5.170 4.480 -0.000 0.000 0.338 22 M C -0.734 175.685 176.300 0.200 0.000 1.150 22 M CA -0.368 55.118 55.300 0.311 0.000 1.016 22 M CB 1.592 34.342 32.600 0.250 0.000 1.672 22 M HN 0.537 nan 8.290 nan 0.000 0.448 23 E N 3.240 123.583 120.200 0.239 0.000 2.244 23 E HA 0.356 4.706 4.350 -0.000 0.000 0.260 23 E C -1.900 174.795 176.600 0.159 0.000 0.884 23 E CA -0.628 55.898 56.400 0.209 0.000 0.777 23 E CB 2.120 31.995 29.700 0.292 0.000 1.197 23 E HN 0.978 nan 8.360 nan 0.000 0.416 24 L N 5.481 126.779 121.223 0.125 0.000 2.375 24 L HA 0.262 4.602 4.340 -0.000 0.000 0.276 24 L C -0.564 176.376 176.870 0.116 0.000 1.162 24 L CA -0.198 54.697 54.840 0.093 0.000 0.991 24 L CB -0.082 42.052 42.059 0.124 0.000 1.315 24 L HN 0.366 nan 8.230 nan 0.000 0.431 25 N N 5.055 123.832 118.700 0.130 0.000 2.500 25 N HA 0.239 4.979 4.740 -0.000 0.000 0.236 25 N C -0.370 175.294 175.510 0.257 0.000 1.022 25 N CA -0.270 52.912 53.050 0.221 0.000 0.935 25 N CB 0.837 39.488 38.487 0.274 0.000 1.147 25 N HN 0.584 nan 8.380 nan 0.000 0.512 26 L N 3.866 125.202 121.223 0.188 0.000 3.154 26 L HA 0.217 4.557 4.340 -0.000 0.000 0.266 26 L C 1.713 178.573 176.870 -0.016 0.000 1.300 26 L CA -0.676 54.212 54.840 0.081 0.000 1.028 26 L CB -0.167 41.902 42.059 0.016 0.000 1.412 26 L HN 0.560 nan 8.230 nan 0.000 0.564 27 W N 0.466 121.782 121.300 0.027 0.000 2.276 27 W HA -0.306 4.353 4.660 -0.000 0.000 0.307 27 W C 0.790 177.288 176.519 -0.035 0.000 1.240 27 W CA 1.646 58.987 57.345 -0.007 0.000 1.249 27 W CB -0.656 28.790 29.460 -0.024 0.000 1.140 27 W HN 0.375 nan 8.180 nan 0.000 0.519 28 N N 0.567 118.651 118.700 -1.026 0.000 2.238 28 N HA 0.208 4.948 4.740 -0.000 0.000 0.222 28 N C -0.535 174.678 175.510 -0.496 0.000 1.133 28 N CA -0.119 52.373 53.050 -0.930 0.000 0.854 28 N CB -0.358 37.171 38.487 -1.598 0.000 1.041 28 N HN 0.037 nan 8.380 nan 0.000 0.510 29 I N 0.968 121.355 120.570 -0.305 0.000 2.304 29 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 29 I C 1.417 177.510 176.117 -0.039 0.000 1.018 29 I CA -0.338 60.876 61.300 -0.142 0.000 1.260 29 I CB 1.556 39.517 38.000 -0.064 0.000 1.390 29 I HN 0.065 nan 8.210 nan 0.000 0.475 30 K N 6.227 126.605 120.400 -0.035 0.000 2.062 30 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 30 K C 0.199 176.825 176.600 0.042 0.000 1.051 30 K CA 1.142 57.426 56.287 -0.005 0.000 0.941 30 K CB 0.434 32.919 32.500 -0.026 0.000 0.719 30 K HN 0.786 nan 8.250 nan 0.000 0.440 31 E N -1.666 118.576 120.200 0.070 0.000 2.412 31 E HA 0.275 4.624 4.350 -0.000 0.000 0.279 31 E C -1.415 175.300 176.600 0.192 0.000 0.984 31 E CA -1.140 55.315 56.400 0.092 0.000 0.788 31 E CB 1.313 31.025 29.700 0.020 0.000 1.277 31 E HN 0.139 nan 8.360 nan 0.000 0.455 32 Y N -0.945 119.363 120.300 0.014 0.000 2.677 32 Y HA 0.723 5.272 4.550 -0.000 0.000 0.334 32 Y C -1.444 174.466 175.900 0.017 0.000 1.196 32 Y CA -0.497 57.618 58.100 0.025 0.000 1.059 32 Y CB 1.409 39.901 38.460 0.053 0.000 1.315 32 Y HN 0.855 nan 8.280 nan 0.000 0.455 33 S N 1.146 116.886 115.700 0.068 0.000 2.667 33 S HA 0.986 5.456 4.470 -0.000 0.000 0.292 33 S C -0.009 174.674 174.600 0.138 0.000 1.126 33 S CA -0.228 57.955 58.200 -0.029 0.000 0.881 33 S CB 1.350 64.535 63.200 -0.026 0.000 1.132 33 S HN 2.681 nan 8.310 nan 0.000 0.492 34 G N 0.737 109.579 108.800 0.070 0.000 2.512 34 G HA2 0.117 4.077 3.960 -0.000 0.000 0.210 34 G HA3 0.117 4.077 3.960 -0.000 0.000 0.210 34 G C -0.567 174.390 174.900 0.096 0.000 1.295 34 G CA -0.309 44.835 45.100 0.074 0.000 0.934 34 G HN 1.462 nan 8.290 nan 0.000 0.554 35 S N -0.642 115.076 115.700 0.029 0.000 2.503 35 S HA 0.783 5.253 4.470 -0.000 0.000 0.301 35 S C 0.021 174.547 174.600 -0.123 0.000 1.087 35 S CA 0.048 58.233 58.200 -0.025 0.000 1.042 35 S CB 1.688 64.836 63.200 -0.087 0.000 1.043 35 S HN 1.901 nan 8.310 nan 0.000 0.489 36 V N -0.336 119.502 119.914 -0.126 0.000 2.709 36 V HA 1.044 5.163 4.120 -0.000 0.000 0.308 36 V C -0.619 175.319 176.094 -0.260 0.000 1.062 36 V CA -0.973 61.165 62.300 -0.270 0.000 0.901 36 V CB 1.122 32.880 31.823 -0.108 0.000 1.003 36 V HN 1.047 nan 8.190 nan 0.000 0.425 37 A N 5.582 128.118 122.820 -0.473 0.000 2.456 37 A HA 0.837 5.156 4.320 -0.000 0.000 0.288 37 A C -0.974 176.415 177.584 -0.325 0.000 1.042 37 A CA -0.428 51.421 52.037 -0.313 0.000 0.738 37 A CB 1.915 20.738 19.000 -0.294 0.000 1.266 37 A HN 1.247 nan 8.150 nan 0.000 0.407 38 M N 2.890 122.436 119.600 -0.089 0.000 2.311 38 M HA 0.592 5.072 4.480 -0.000 0.000 0.325 38 M C -0.851 175.396 176.300 -0.088 0.000 1.061 38 M CA -0.347 54.938 55.300 -0.025 0.000 0.957 38 M CB 1.516 34.188 32.600 0.119 0.000 1.646 38 M HN 0.708 nan 8.290 nan 0.000 0.434 39 K N 4.088 124.412 120.400 -0.126 0.000 2.501 39 K HA 0.434 4.754 4.320 -0.000 0.000 0.252 39 K C -2.351 174.146 176.600 -0.171 0.000 0.934 39 K CA -0.554 55.646 56.287 -0.144 0.000 0.797 39 K CB 2.030 34.434 32.500 -0.161 0.000 1.270 39 K HN 0.654 nan 8.250 nan 0.000 0.431 40 F N 4.262 123.974 119.950 -0.396 0.000 2.482 40 F HA 0.322 4.849 4.527 -0.000 0.000 0.331 40 F C -0.073 175.511 175.800 -0.359 0.000 1.115 40 F CA -0.850 56.820 58.000 -0.550 0.000 0.955 40 F CB 1.380 39.799 39.000 -0.968 0.000 1.136 40 F HN 0.667 nan 8.300 nan 0.000 0.452 41 D N 2.042 121.757 120.400 -1.142 0.000 2.469 41 D HA 0.316 4.955 4.640 -0.000 0.000 0.215 41 D C 1.331 177.093 176.300 -0.896 0.000 1.154 41 D CA 0.509 54.028 54.000 -0.801 0.000 0.832 41 D CB 0.544 41.086 40.800 -0.430 0.000 1.008 41 D HN 0.897 nan 8.370 nan 0.000 0.506 42 G N 0.612 108.410 108.800 -1.671 0.000 2.349 42 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.213 42 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.213 42 G C 1.090 175.816 174.900 -0.290 0.000 1.044 42 G CA 0.241 44.879 45.100 -0.770 0.000 0.633 42 G HN 0.313 nan 8.290 nan 0.000 0.506 43 E N 0.545 120.568 120.200 -0.296 0.000 2.340 43 E HA 0.313 4.663 4.350 -0.000 0.000 0.198 43 E C 0.879 177.581 176.600 0.169 0.000 0.961 43 E CA 1.211 57.665 56.400 0.089 0.000 0.905 43 E CB 0.301 30.033 29.700 0.055 0.000 0.884 43 E HN 0.747 nan 8.360 nan 0.000 0.491 44 K N -0.834 119.425 120.400 -0.234 0.000 2.579 44 K HA 0.388 4.708 4.320 -0.000 0.000 0.284 44 K C -1.386 175.007 176.600 -0.345 0.000 0.990 44 K CA -0.810 55.371 56.287 -0.176 0.000 0.880 44 K CB 1.201 33.735 32.500 0.057 0.000 1.488 44 K HN -0.027 nan 8.250 nan 0.000 0.425 45 I N 2.091 122.531 120.570 -0.218 0.000 2.433 45 I HA 0.401 4.570 4.170 -0.000 0.000 0.292 45 I C -1.163 175.059 176.117 0.176 0.000 1.001 45 I CA -0.242 61.011 61.300 -0.078 0.000 1.119 45 I CB 1.957 39.827 38.000 -0.217 0.000 1.289 45 I HN 0.926 nan 8.210 nan 0.000 0.438 46 T N 3.560 118.137 114.554 0.037 0.000 2.907 46 T HA 0.624 4.974 4.350 -0.000 0.000 0.292 46 T C -0.982 173.500 174.700 -0.363 0.000 1.043 46 T CA -0.662 61.393 62.100 -0.075 0.000 1.003 46 T CB 2.039 70.839 68.868 -0.112 0.000 1.084 46 T HN 0.416 nan 8.240 nan 0.000 0.483 47 F N 0.499 119.896 119.950 -0.921 0.000 2.591 47 F HA 0.674 5.201 4.527 -0.000 0.000 0.309 47 F C -1.937 173.350 175.800 -0.857 0.000 1.098 47 F CA -0.741 56.586 58.000 -1.123 0.000 0.937 47 F CB 2.057 39.853 39.000 -2.006 0.000 1.250 47 F HN 0.783 nan 8.300 nan 0.000 0.447 48 D N 3.611 123.012 120.400 -1.664 0.000 2.934 48 D HA 0.693 5.332 4.640 -0.000 0.000 0.230 48 D C -1.527 173.861 176.300 -1.520 0.000 1.204 48 D CA -0.399 52.847 54.000 -1.258 0.000 0.873 48 D CB 2.123 42.536 40.800 -0.644 0.000 1.645 48 D HN 0.725 nan 8.370 nan 0.000 0.502 49 A N 1.635 123.722 122.820 -1.222 0.000 2.374 49 A HA 0.635 4.954 4.320 -0.000 0.000 0.305 49 A C -1.374 175.940 177.584 -0.450 0.000 1.053 49 A CA -0.638 50.887 52.037 -0.852 0.000 0.726 49 A CB 1.465 19.897 19.000 -0.946 0.000 1.229 49 A HN 0.484 nan 8.150 nan 0.000 0.431 50 D N 2.414 122.659 120.400 -0.258 0.000 2.621 50 D HA 0.356 4.996 4.640 -0.000 0.000 0.274 50 D C -0.655 175.624 176.300 -0.035 0.000 1.215 50 D CA -0.059 53.873 54.000 -0.114 0.000 0.810 50 D CB 0.066 40.802 40.800 -0.106 0.000 1.248 50 D HN 0.610 nan 8.370 nan 0.000 0.517 51 I N -1.244 119.334 120.570 0.012 0.000 2.562 51 I HA 0.743 4.913 4.170 -0.000 0.000 0.301 51 I C -0.619 175.568 176.117 0.117 0.000 1.003 51 I CA -0.780 60.581 61.300 0.102 0.000 1.127 51 I CB 1.868 39.939 38.000 0.119 0.000 1.304 51 I HN -0.092 nan 8.210 nan 0.000 0.446 52 Q N 2.188 122.066 119.800 0.131 0.000 2.683 52 Q HA 0.473 4.812 4.340 -0.000 0.000 0.302 52 Q C -0.759 175.305 176.000 0.105 0.000 1.042 52 Q CA -0.979 54.883 55.803 0.098 0.000 0.773 52 Q CB 1.163 29.937 28.738 0.061 0.000 1.508 52 Q HN 0.803 nan 8.270 nan 0.000 0.459 53 N N -0.666 118.075 118.700 0.068 0.000 2.735 53 N HA -0.193 4.546 4.740 -0.000 0.000 0.248 53 N C -1.245 174.304 175.510 0.066 0.000 1.083 53 N CA 0.108 53.189 53.050 0.051 0.000 0.703 53 N CB -1.411 37.096 38.487 0.033 0.000 1.005 53 N HN 0.325 nan 8.380 nan 0.000 0.550 54 L N 0.319 121.586 121.223 0.074 0.000 2.397 54 L HA 0.443 4.783 4.340 -0.000 0.000 0.271 54 L C 0.777 177.654 176.870 0.011 0.000 1.148 54 L CA -0.127 54.752 54.840 0.066 0.000 0.825 54 L CB 1.061 43.165 42.059 0.074 0.000 1.117 54 L HN 0.293 nan 8.230 nan 0.000 0.456 55 S N 2.449 118.142 115.700 -0.013 0.000 2.543 55 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 55 S C -2.956 171.590 174.600 -0.089 0.000 1.148 55 S CA -1.263 56.907 58.200 -0.049 0.000 0.914 55 S CB 2.414 65.596 63.200 -0.030 0.000 1.096 55 S HN 0.303 nan 8.310 nan 0.000 0.471 56 P HA 0.385 nan 4.420 nan 0.000 0.276 56 P C 0.074 177.290 177.300 -0.141 0.000 1.244 56 P CA -0.552 62.436 63.100 -0.186 0.000 0.801 56 P CB 0.983 32.550 31.700 -0.221 0.000 1.006 57 K N 0.479 120.780 120.400 -0.165 0.000 2.021 57 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 57 K C 0.429 176.977 176.600 -0.087 0.000 1.047 57 K CA 1.232 57.458 56.287 -0.101 0.000 0.943 57 K CB 0.199 32.645 32.500 -0.089 0.000 0.725 57 K HN 0.548 nan 8.250 nan 0.000 0.439 58 E N 0.368 120.498 120.200 -0.117 0.000 2.255 58 E HA 0.113 4.463 4.350 -0.000 0.000 0.245 58 E C -2.275 174.251 176.600 -0.122 0.000 0.909 58 E CA -1.796 54.552 56.400 -0.087 0.000 0.747 58 E CB 1.732 31.408 29.700 -0.040 0.000 1.215 58 E HN -0.014 nan 8.360 nan 0.000 0.424 59 P HA -0.250 nan 4.420 nan 0.000 0.219 59 P C 1.277 178.522 177.300 -0.092 0.000 1.146 59 P CA 1.053 64.082 63.100 -0.119 0.000 0.808 59 P CB 0.261 31.905 31.700 -0.092 0.000 0.779 60 E N 0.243 120.394 120.200 -0.082 0.000 2.204 60 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 60 E C 1.460 177.993 176.600 -0.111 0.000 0.990 60 E CA 1.081 57.428 56.400 -0.087 0.000 0.821 60 E CB -0.756 28.879 29.700 -0.108 0.000 0.750 60 E HN 0.249 nan 8.360 nan 0.000 0.477 61 R N -0.616 119.825 120.500 -0.099 0.000 2.323 61 R HA 0.008 4.347 4.340 -0.000 0.000 0.198 61 R C 0.647 176.966 176.300 0.032 0.000 0.988 61 R CA 0.541 56.603 56.100 -0.063 0.000 1.041 61 R CB -0.803 29.553 30.300 0.093 0.000 0.926 61 R HN 0.307 nan 8.270 nan 0.000 0.476 62 Y N 0.185 120.398 120.300 -0.146 0.000 2.716 62 Y HA -0.447 4.103 4.550 -0.000 0.000 0.483 62 Y C 0.648 176.446 175.900 -0.171 0.000 1.075 62 Y CA 1.798 59.819 58.100 -0.131 0.000 2.997 62 Y CB -1.243 37.163 38.460 -0.091 0.000 0.987 62 Y HN 0.002 nan 8.280 nan 0.000 0.578 63 V N 1.065 120.984 119.914 0.008 0.000 2.963 63 V HA 0.193 4.312 4.120 -0.000 0.000 0.306 63 V C 1.162 176.956 176.094 -0.501 0.000 1.077 63 V CA 0.240 62.435 62.300 -0.173 0.000 1.124 63 V CB 1.249 33.073 31.823 0.002 0.000 0.987 63 V HN 0.499 nan 8.190 nan 0.000 0.487 64 L N 2.533 123.334 121.223 -0.704 0.000 2.316 64 L HA 0.546 4.886 4.340 -0.000 0.000 0.207 64 L C 1.237 177.514 176.870 -0.987 0.000 1.070 64 L CA 1.068 55.389 54.840 -0.864 0.000 0.820 64 L CB -0.035 41.547 42.059 -0.795 0.000 0.992 64 L HN 1.012 nan 8.230 nan 0.000 0.466 65 G N -2.287 105.913 108.800 -0.999 0.000 2.600 65 G HA2 0.360 4.320 3.960 -0.000 0.000 0.293 65 G HA3 0.360 4.320 3.960 -0.000 0.000 0.293 65 G C -2.228 172.841 174.900 0.282 0.000 1.408 65 G CA -0.193 44.721 45.100 -0.309 0.000 0.782 65 G HN -0.190 nan 8.290 nan 0.000 0.482 66 Y N 1.258 121.784 120.300 0.376 0.000 2.640 66 Y HA 0.409 4.959 4.550 -0.000 0.000 0.295 66 Y C -2.491 173.600 175.900 0.317 0.000 1.023 66 Y CA -2.566 55.749 58.100 0.358 0.000 1.163 66 Y CB 1.276 39.924 38.460 0.313 0.000 1.145 66 Y HN 0.335 nan 8.280 nan 0.000 0.609 67 P HA 0.058 nan 4.420 nan 0.000 0.263 67 P C -0.528 176.859 177.300 0.145 0.000 1.195 67 P CA 0.888 63.958 63.100 -0.050 0.000 0.762 67 P CB 1.050 32.236 31.700 -0.856 0.000 0.799 68 E N 2.889 123.177 120.200 0.147 0.000 2.456 68 E HA 0.696 5.046 4.350 -0.000 0.000 0.278 68 E C -1.322 175.503 176.600 0.376 0.000 1.034 68 E CA -0.996 55.459 56.400 0.091 0.000 0.846 68 E CB 1.429 30.878 29.700 -0.420 0.000 1.460 68 E HN 0.308 nan 8.360 nan 0.000 0.463 69 F N -0.494 119.536 119.950 0.133 0.000 2.613 69 F HA 0.800 5.327 4.527 -0.000 0.000 0.310 69 F C -1.688 174.218 175.800 0.176 0.000 1.085 69 F CA -0.981 57.120 58.000 0.168 0.000 0.945 69 F CB 1.439 40.599 39.000 0.268 0.000 1.298 69 F HN 0.606 nan 8.300 nan 0.000 0.455 70 Y N 0.819 121.183 120.300 0.108 0.000 2.597 70 Y HA 0.672 5.221 4.550 -0.000 0.000 0.340 70 Y C -2.344 173.689 175.900 0.222 0.000 1.097 70 Y CA -2.039 56.082 58.100 0.035 0.000 1.037 70 Y CB 1.152 39.631 38.460 0.031 0.000 1.305 70 Y HN 0.877 nan 8.280 nan 0.000 0.463 71 Y N 2.333 122.872 120.300 0.399 0.000 2.328 71 Y HA 0.710 5.260 4.550 -0.000 0.000 0.337 71 Y C 0.353 176.502 175.900 0.414 0.000 0.966 71 Y CA 0.370 58.702 58.100 0.388 0.000 1.136 71 Y CB 1.160 39.920 38.460 0.501 0.000 1.170 71 Y HN 1.305 nan 8.280 nan 0.000 0.470 72 G N 3.861 112.503 108.800 -0.263 0.000 2.472 72 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.205 72 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.205 72 G C -1.897 173.086 174.900 0.139 0.000 1.270 72 G CA -0.430 44.583 45.100 -0.145 0.000 0.974 72 G HN 0.910 nan 8.290 nan 0.000 0.542 73 Y N 1.830 122.127 120.300 -0.005 0.000 2.353 73 Y HA 0.677 5.227 4.550 -0.000 0.000 0.340 73 Y C 0.572 176.415 175.900 -0.094 0.000 0.972 73 Y CA -0.482 57.620 58.100 0.004 0.000 1.157 73 Y CB 1.122 39.612 38.460 0.051 0.000 1.157 73 Y HN 0.569 nan 8.280 nan 0.000 0.495 74 K N 9.056 129.066 120.400 -0.649 0.000 2.267 74 K HA 0.266 4.586 4.320 -0.000 0.000 0.282 74 K C -2.168 173.824 176.600 -1.013 0.000 1.078 74 K CA -1.986 53.836 56.287 -0.774 0.000 0.903 74 K CB 1.191 33.159 32.500 -0.887 0.000 1.111 74 K HN 0.431 nan 8.250 nan 0.000 0.475 75 P HA -0.149 nan 4.420 nan 0.000 0.215 75 P C 0.184 177.052 177.300 -0.719 0.000 1.157 75 P CA 1.234 63.825 63.100 -0.849 0.000 0.868 75 P CB 0.022 31.275 31.700 -0.744 0.000 0.788 76 W N 0.052 120.944 121.300 -0.680 0.000 2.468 76 W HA -0.073 4.586 4.660 -0.000 0.000 0.262 76 W C 1.838 178.156 176.519 -0.335 0.000 1.241 76 W CA 0.614 57.646 57.345 -0.522 0.000 1.232 76 W CB -0.451 28.623 29.460 -0.644 0.000 1.124 76 W HN -0.002 nan 8.180 nan 0.000 0.597 77 E N -0.481 119.629 120.200 -0.150 0.000 2.526 77 E HA -0.030 4.319 4.350 -0.000 0.000 0.208 77 E C 0.232 176.803 176.600 -0.048 0.000 0.997 77 E CA 0.108 56.471 56.400 -0.062 0.000 0.961 77 E CB -0.481 29.214 29.700 -0.008 0.000 1.030 77 E HN 0.146 nan 8.360 nan 0.000 0.483 78 N N 1.713 120.309 118.700 -0.173 0.000 2.707 78 N HA -0.265 4.474 4.740 -0.000 0.000 0.253 78 N C -1.066 174.540 175.510 0.160 0.000 0.998 78 N CA 0.811 53.863 53.050 0.003 0.000 0.751 78 N CB -1.384 37.151 38.487 0.080 0.000 0.920 78 N HN 0.305 nan 8.380 nan 0.000 0.539 79 H N -1.031 117.964 119.070 -0.126 0.000 2.894 79 H HA 0.679 5.234 4.556 -0.000 0.000 0.367 79 H C -1.125 174.318 175.328 0.192 0.000 1.144 79 H CA -0.021 56.077 56.048 0.083 0.000 1.180 79 H CB 1.853 31.674 29.762 0.098 0.000 1.758 79 H HN 0.123 nan 8.280 nan 0.000 0.541 80 T N 2.985 117.191 114.554 -0.579 0.000 2.956 80 T HA 0.671 5.021 4.350 -0.000 0.000 0.312 80 T C -1.016 173.363 174.700 -0.534 0.000 1.151 80 T CA -0.081 61.804 62.100 -0.357 0.000 1.024 80 T CB 0.653 69.541 68.868 0.035 0.000 1.140 80 T HN 0.872 nan 8.240 nan 0.000 0.473 81 A N 3.294 125.941 122.820 -0.289 0.000 2.425 81 A HA 0.533 4.853 4.320 -0.000 0.000 0.249 81 A C 0.204 177.741 177.584 -0.078 0.000 1.084 81 A CA -0.220 51.740 52.037 -0.128 0.000 0.781 81 A CB -0.100 18.851 19.000 -0.082 0.000 1.019 81 A HN 0.879 nan 8.150 nan 0.000 0.490 82 E N 0.411 120.594 120.200 -0.029 0.000 2.465 82 E HA 0.366 4.716 4.350 -0.000 0.000 0.260 82 E C 1.142 177.751 176.600 0.014 0.000 0.980 82 E CA 1.673 58.068 56.400 -0.008 0.000 0.927 82 E CB 0.303 30.011 29.700 0.012 0.000 0.934 82 E HN 1.309 nan 8.360 nan 0.000 0.459 83 G N 2.484 111.295 108.800 0.019 0.000 2.159 83 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.227 83 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.227 83 G C 0.367 175.314 174.900 0.078 0.000 0.986 83 G CA 0.163 45.294 45.100 0.051 0.000 0.651 83 G HN 0.614 nan 8.290 nan 0.000 0.523 84 S N -0.346 115.366 115.700 0.020 0.000 2.576 84 S HA 0.470 4.940 4.470 -0.000 0.000 0.276 84 S C 1.511 176.135 174.600 0.039 0.000 1.339 84 S CA 0.576 58.740 58.200 -0.060 0.000 1.039 84 S CB 0.858 63.872 63.200 -0.310 0.000 0.902 84 S HN 0.353 nan 8.310 nan 0.000 0.516 85 K N 2.319 122.817 120.400 0.162 0.000 2.400 85 K HA 0.242 4.561 4.320 -0.000 0.000 0.194 85 K C 0.003 176.684 176.600 0.136 0.000 1.033 85 K CA 0.275 56.671 56.287 0.182 0.000 1.021 85 K CB -0.031 32.623 32.500 0.257 0.000 0.808 85 K HN 0.534 nan 8.250 nan 0.000 0.505 86 L N 1.843 123.113 121.223 0.078 0.000 2.375 86 L HA 0.322 4.661 4.340 -0.000 0.000 0.268 86 L C -2.363 174.526 176.870 0.031 0.000 1.058 86 L CA -2.512 52.376 54.840 0.080 0.000 0.803 86 L CB 0.606 42.730 42.059 0.108 0.000 1.212 86 L HN -0.222 nan 8.230 nan 0.000 0.451 87 P HA 0.144 nan 4.420 nan 0.000 0.271 87 P C -1.116 176.247 177.300 0.105 0.000 1.216 87 P CA -0.226 62.878 63.100 0.007 0.000 0.776 87 P CB 0.989 32.559 31.700 -0.217 0.000 0.881 88 V N -0.325 119.708 119.914 0.199 0.000 2.962 88 V HA 0.730 4.849 4.120 -0.000 0.000 0.313 88 V C -2.732 173.406 176.094 0.074 0.000 1.099 88 V CA -3.186 59.206 62.300 0.153 0.000 0.971 88 V CB 1.946 33.813 31.823 0.074 0.000 1.028 88 V HN 0.312 nan 8.190 nan 0.000 0.430 89 P HA 0.232 nan 4.420 nan 0.000 0.271 89 P C 1.052 178.247 177.300 -0.174 0.000 1.218 89 P CA 0.034 62.908 63.100 -0.376 0.000 0.780 89 P CB 1.504 32.935 31.700 -0.448 0.000 0.901 90 V N 2.340 122.152 119.914 -0.169 0.000 2.324 90 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 90 V C 2.640 178.687 176.094 -0.079 0.000 1.060 90 V CA 2.936 65.170 62.300 -0.110 0.000 1.042 90 V CB -1.682 30.052 31.823 -0.148 0.000 0.650 90 V HN 0.737 nan 8.190 nan 0.000 0.450 91 S N 1.059 116.713 115.700 -0.077 0.000 2.400 91 S HA -0.231 4.238 4.470 -0.000 0.000 0.232 91 S C 2.066 176.650 174.600 -0.028 0.000 1.025 91 S CA 1.745 59.922 58.200 -0.038 0.000 0.993 91 S CB -0.739 62.435 63.200 -0.043 0.000 0.808 91 S HN 0.774 nan 8.310 nan 0.000 0.478 92 S N 1.182 116.858 115.700 -0.040 0.000 2.461 92 S HA 0.177 4.647 4.470 -0.000 0.000 0.228 92 S C 0.846 175.419 174.600 -0.045 0.000 1.005 92 S CA -0.051 58.140 58.200 -0.015 0.000 0.942 92 S CB -0.783 62.417 63.200 -0.000 0.000 0.776 92 S HN 0.534 nan 8.310 nan 0.000 0.514 93 M N 2.338 121.890 119.600 -0.080 0.000 2.220 93 M HA 0.227 4.707 4.480 -0.000 0.000 0.343 93 M C 1.346 177.593 176.300 -0.089 0.000 1.470 93 M CA -0.136 55.093 55.300 -0.118 0.000 1.161 93 M CB 0.975 33.440 32.600 -0.226 0.000 1.737 93 M HN 0.245 nan 8.290 nan 0.000 0.464 94 K N 1.558 121.913 120.400 -0.074 0.000 2.128 94 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 94 K C 0.237 176.790 176.600 -0.079 0.000 1.050 94 K CA 0.701 56.953 56.287 -0.058 0.000 0.966 94 K CB 0.521 32.993 32.500 -0.046 0.000 0.759 94 K HN 0.587 nan 8.250 nan 0.000 0.454 95 S N -1.001 114.638 115.700 -0.102 0.000 2.537 95 S HA 0.465 4.935 4.470 -0.000 0.000 0.270 95 S C -2.074 172.451 174.600 -0.125 0.000 1.142 95 S CA -0.751 57.363 58.200 -0.143 0.000 0.870 95 S CB 1.035 64.148 63.200 -0.145 0.000 1.112 95 S HN 0.187 nan 8.310 nan 0.000 0.466 96 F N 4.155 123.867 119.950 -0.397 0.000 2.931 96 F HA 0.416 4.943 4.527 -0.000 0.000 0.375 96 F C -0.034 175.443 175.800 -0.539 0.000 1.243 96 F CA -0.390 57.333 58.000 -0.461 0.000 1.206 96 F CB 0.893 39.544 39.000 -0.581 0.000 1.643 96 F HN 0.525 nan 8.300 nan 0.000 0.593 97 S N 2.935 118.228 115.700 -0.677 0.000 2.545 97 S HA 0.747 5.216 4.470 -0.000 0.000 0.275 97 S C -0.637 173.420 174.600 -0.906 0.000 1.299 97 S CA -0.482 57.301 58.200 -0.695 0.000 1.048 97 S CB 1.501 64.427 63.200 -0.457 0.000 0.938 97 S HN 0.286 nan 8.310 nan 0.000 0.496 98 V N 3.107 122.447 119.914 -0.957 0.000 2.604 98 V HA 0.598 4.718 4.120 -0.000 0.000 0.305 98 V C -0.156 175.660 176.094 -0.464 0.000 1.043 98 V CA -0.638 61.177 62.300 -0.808 0.000 0.888 98 V CB 1.542 32.867 31.823 -0.830 0.000 0.995 98 V HN 1.034 nan 8.190 nan 0.000 0.429 99 E N 2.788 122.807 120.200 -0.301 0.000 2.272 99 E HA 0.795 5.144 4.350 -0.000 0.000 0.269 99 E C -2.057 174.592 176.600 0.081 0.000 0.877 99 E CA -0.444 55.910 56.400 -0.077 0.000 0.755 99 E CB 2.659 32.283 29.700 -0.126 0.000 1.192 99 E HN 0.474 nan 8.360 nan 0.000 0.422 100 V N 2.593 122.666 119.914 0.264 0.000 3.077 100 V HA 0.397 4.516 4.120 -0.000 0.000 0.299 100 V C -1.419 174.956 176.094 0.469 0.000 1.276 100 V CA -0.473 62.079 62.300 0.420 0.000 0.993 100 V CB 2.615 34.771 31.823 0.555 0.000 1.076 100 V HN 0.739 nan 8.190 nan 0.000 0.434 101 S N 5.610 121.581 115.700 0.452 0.000 2.489 101 S HA 0.879 5.349 4.470 -0.000 0.000 0.291 101 S C -0.883 174.021 174.600 0.507 0.000 1.151 101 S CA -0.358 58.059 58.200 0.361 0.000 1.082 101 S CB 1.040 64.382 63.200 0.236 0.000 1.019 101 S HN 0.794 nan 8.310 nan 0.000 0.492 102 F N -0.171 119.901 119.950 0.204 0.000 2.613 102 F HA 0.804 5.331 4.527 -0.000 0.000 0.310 102 F C -1.234 174.560 175.800 -0.011 0.000 1.085 102 F CA -0.999 57.073 58.000 0.120 0.000 0.945 102 F CB 1.505 40.505 39.000 -0.000 0.000 1.298 102 F HN 0.321 nan 8.300 nan 0.000 0.455 103 D N 2.844 123.242 120.400 -0.002 0.000 2.736 103 D HA 0.410 5.050 4.640 -0.000 0.000 0.243 103 D C -1.373 174.978 176.300 0.085 0.000 1.304 103 D CA -0.194 53.792 54.000 -0.023 0.000 0.934 103 D CB 1.850 42.654 40.800 0.007 0.000 1.382 103 D HN 0.545 nan 8.370 nan 0.000 0.571 104 I N 3.582 124.201 120.570 0.081 0.000 2.377 104 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 104 I C 0.034 176.263 176.117 0.187 0.000 0.987 104 I CA -0.644 60.742 61.300 0.142 0.000 1.185 104 I CB 1.107 39.178 38.000 0.118 0.000 1.341 104 I HN 0.458 nan 8.210 nan 0.000 0.455 105 H N 3.040 122.222 119.070 0.188 0.000 2.679 105 H HA 0.853 5.408 4.556 -0.000 0.000 0.360 105 H C -1.066 174.412 175.328 0.249 0.000 1.105 105 H CA -0.802 55.304 56.048 0.097 0.000 1.196 105 H CB 1.655 31.427 29.762 0.016 0.000 1.636 105 H HN 0.751 nan 8.280 nan 0.000 0.531 106 H N -0.472 118.728 119.070 0.218 0.000 3.037 106 H HA 0.276 4.832 4.556 -0.000 0.000 0.336 106 H C -1.160 174.273 175.328 0.176 0.000 1.323 106 H CA -1.273 54.901 56.048 0.210 0.000 1.159 106 H CB 0.860 30.741 29.762 0.198 0.000 1.882 106 H HN 0.880 nan 8.280 nan 0.000 0.535 107 E N 2.440 122.802 120.200 0.270 0.000 2.413 107 E HA 0.054 4.403 4.350 -0.000 0.000 0.263 107 E C -1.669 175.093 176.600 0.270 0.000 1.015 107 E CA -1.606 54.908 56.400 0.190 0.000 0.916 107 E CB 0.759 30.558 29.700 0.164 0.000 0.947 107 E HN 0.486 nan 8.360 nan 0.000 0.440 108 P HA -0.250 nan 4.420 nan 0.000 0.217 108 P C 1.332 178.768 177.300 0.226 0.000 1.148 108 P CA 1.678 64.896 63.100 0.196 0.000 0.828 108 P CB 0.062 31.829 31.700 0.111 0.000 0.783 109 S N -1.538 114.267 115.700 0.174 0.000 2.528 109 S HA 0.021 4.491 4.470 -0.000 0.000 0.219 109 S C 0.900 175.578 174.600 0.130 0.000 0.985 109 S CA -0.366 57.916 58.200 0.136 0.000 0.914 109 S CB -1.181 62.080 63.200 0.103 0.000 0.776 109 S HN -0.017 nan 8.310 nan 0.000 0.526 110 L N 3.856 125.173 121.223 0.158 0.000 2.615 110 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 110 L C -2.693 174.184 176.870 0.012 0.000 1.183 110 L CA -1.698 53.197 54.840 0.093 0.000 0.933 110 L CB -0.103 42.019 42.059 0.106 0.000 1.199 110 L HN 0.003 nan 8.230 nan 0.000 0.487 111 P HA 0.240 nan 4.420 nan 0.000 0.265 111 P C -1.091 176.196 177.300 -0.022 0.000 1.222 111 P CA 0.188 63.313 63.100 0.041 0.000 0.767 111 P CB 0.584 32.353 31.700 0.115 0.000 0.801 112 L N 3.664 124.839 121.223 -0.080 0.000 2.556 112 L HA 0.621 4.961 4.340 -0.000 0.000 0.257 112 L C -1.537 175.267 176.870 -0.110 0.000 0.955 112 L CA -0.570 54.200 54.840 -0.117 0.000 0.850 112 L CB 2.195 44.107 42.059 -0.245 0.000 1.398 112 L HN 0.305 nan 8.230 nan 0.000 0.412 113 N N 1.694 120.330 118.700 -0.106 0.000 2.509 113 N HA 0.475 5.215 4.740 -0.000 0.000 0.280 113 N C -1.669 173.927 175.510 0.144 0.000 1.306 113 N CA -0.624 52.342 53.050 -0.141 0.000 0.782 113 N CB 1.495 39.474 38.487 -0.846 0.000 1.493 113 N HN 0.418 nan 8.380 nan 0.000 0.498 114 F N 0.719 120.721 119.950 0.087 0.000 2.325 114 F HA 0.816 5.343 4.527 -0.000 0.000 0.369 114 F C -1.188 174.616 175.800 0.007 0.000 1.095 114 F CA -1.388 56.682 58.000 0.117 0.000 1.082 114 F CB 0.183 39.308 39.000 0.209 0.000 1.289 114 F HN 0.795 nan 8.300 nan 0.000 0.462 115 A N 7.547 130.206 122.820 -0.268 0.000 2.355 115 A HA 0.832 5.151 4.320 -0.000 0.000 0.317 115 A C -0.971 176.430 177.584 -0.305 0.000 1.094 115 A CA -0.773 51.020 52.037 -0.407 0.000 0.764 115 A CB 1.214 19.818 19.000 -0.660 0.000 1.230 115 A HN 0.741 nan 8.150 nan 0.000 0.448 116 M N 1.569 120.946 119.600 -0.371 0.000 2.578 116 M HA 0.596 5.075 4.480 -0.000 0.000 0.321 116 M C -0.211 175.650 176.300 -0.731 0.000 1.182 116 M CA -0.304 54.675 55.300 -0.535 0.000 0.965 116 M CB 2.091 34.477 32.600 -0.357 0.000 1.694 116 M HN 0.917 nan 8.290 nan 0.000 0.461 117 E N 0.050 119.584 120.200 -1.110 0.000 2.423 117 E HA 0.638 4.988 4.350 -0.000 0.000 0.280 117 E C -1.698 174.409 176.600 -0.823 0.000 1.030 117 E CA -0.893 54.979 56.400 -0.880 0.000 0.812 117 E CB 2.353 31.737 29.700 -0.526 0.000 1.313 117 E HN 0.524 nan 8.360 nan 0.000 0.456 118 T N 0.436 114.701 114.554 -0.482 0.000 2.901 118 T HA 0.624 4.974 4.350 -0.000 0.000 0.293 118 T C -1.945 172.466 174.700 -0.481 0.000 1.084 118 T CA -0.581 61.318 62.100 -0.335 0.000 1.008 118 T CB 0.899 69.623 68.868 -0.241 0.000 1.170 118 T HN 0.468 nan 8.240 nan 0.000 0.509 119 W N 3.320 124.457 121.300 -0.271 0.000 2.554 119 W HA 0.583 5.242 4.660 -0.001 0.000 0.324 119 W C -0.760 175.631 176.519 -0.213 0.000 1.018 119 W CA -0.744 56.474 57.345 -0.211 0.000 1.243 119 W CB 1.104 30.423 29.460 -0.234 0.000 1.345 119 W HN 0.326 nan 8.180 nan 0.000 0.441 120 L N 4.870 126.110 121.223 0.028 0.000 2.261 120 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 120 L C 0.648 177.530 176.870 0.020 0.000 1.059 120 L CA -0.286 54.538 54.840 -0.028 0.000 0.816 120 L CB 0.306 42.289 42.059 -0.127 0.000 1.191 120 L HN 0.423 nan 8.230 nan 0.000 0.431 121 T N -0.800 113.773 114.554 0.032 0.000 2.940 121 T HA 0.437 4.787 4.350 -0.000 0.000 0.288 121 T C 0.952 175.703 174.700 0.086 0.000 1.033 121 T CA -0.860 61.258 62.100 0.030 0.000 1.033 121 T CB 2.326 71.173 68.868 -0.034 0.000 1.079 121 T HN 0.471 nan 8.240 nan 0.000 0.496 122 R N 0.330 120.864 120.500 0.058 0.000 2.062 122 R HA 0.106 4.446 4.340 -0.000 0.000 0.229 122 R C 0.662 177.053 176.300 0.151 0.000 1.128 122 R CA 1.092 57.242 56.100 0.083 0.000 0.960 122 R CB 0.005 30.331 30.300 0.043 0.000 0.855 122 R HN 0.705 nan 8.270 nan 0.000 0.432 123 E N -0.180 120.033 120.200 0.022 0.000 2.227 123 E HA 0.125 4.475 4.350 -0.000 0.000 0.268 123 E C 0.057 176.375 176.600 -0.470 0.000 0.990 123 E CA -0.454 55.869 56.400 -0.128 0.000 0.856 123 E CB 1.676 31.303 29.700 -0.122 0.000 1.159 123 E HN -0.039 nan 8.360 nan 0.000 0.401 124 K N 0.844 120.662 120.400 -0.970 0.000 2.026 124 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 124 K C -0.000 175.898 176.600 -1.169 0.000 1.048 124 K CA 1.417 56.816 56.287 -1.480 0.000 0.929 124 K CB 0.131 31.720 32.500 -1.518 0.000 0.713 124 K HN 0.444 nan 8.250 nan 0.000 0.439 125 Y N 1.343 121.335 120.300 -0.512 0.000 2.553 125 Y HA 0.269 4.819 4.550 -0.000 0.000 0.369 125 Y C -0.575 175.182 175.900 -0.239 0.000 0.964 125 Y CA -0.742 57.021 58.100 -0.561 0.000 1.156 125 Y CB 0.491 38.562 38.460 -0.647 0.000 1.218 125 Y HN -0.018 nan 8.280 nan 0.000 0.630 126 Q N 0.005 119.770 119.800 -0.059 0.000 2.417 126 Q HA 0.137 4.477 4.340 -0.000 0.000 0.241 126 Q C 1.001 176.956 176.000 -0.074 0.000 1.008 126 Q CA 0.581 56.329 55.803 -0.091 0.000 0.901 126 Q CB 1.059 29.692 28.738 -0.175 0.000 1.259 126 Q HN 0.564 nan 8.270 nan 0.000 0.489 127 T N -2.748 111.703 114.554 -0.172 0.000 3.060 127 T HA 0.084 4.434 4.350 -0.000 0.000 0.249 127 T C 0.114 174.501 174.700 -0.522 0.000 1.079 127 T CA 0.054 62.018 62.100 -0.226 0.000 1.013 127 T CB 0.094 68.894 68.868 -0.114 0.000 0.975 127 T HN 0.707 nan 8.240 nan 0.000 0.518 128 E N -0.119 119.639 120.200 -0.736 0.000 2.449 128 E HA 0.666 5.016 4.350 -0.000 0.000 0.278 128 E C -1.798 174.112 176.600 -1.150 0.000 1.059 128 E CA -1.617 53.941 56.400 -1.403 0.000 0.854 128 E CB 1.216 30.320 29.700 -0.994 0.000 1.465 128 E HN 0.092 nan 8.360 nan 0.000 0.462 129 A N 0.586 122.641 122.820 -1.275 0.000 2.342 129 A HA 0.744 5.063 4.320 -0.000 0.000 0.323 129 A C -0.433 177.206 177.584 0.091 0.000 1.125 129 A CA -0.078 51.686 52.037 -0.454 0.000 0.785 129 A CB 1.314 20.052 19.000 -0.436 0.000 1.221 129 A HN 0.735 nan 8.150 nan 0.000 0.463 130 S N 1.219 117.044 115.700 0.207 0.000 2.903 130 S HA 0.726 5.196 4.470 -0.000 0.000 0.314 130 S C -0.447 174.332 174.600 0.300 0.000 1.177 130 S CA -0.695 57.689 58.200 0.308 0.000 0.859 130 S CB -0.046 63.251 63.200 0.163 0.000 1.265 130 S HN 0.535 nan 8.310 nan 0.000 0.584 131 I N 2.024 122.729 120.570 0.226 0.000 2.742 131 I HA 0.406 4.575 4.170 -0.000 0.000 0.287 131 I C 1.495 177.699 176.117 0.145 0.000 1.186 131 I CA 1.904 63.312 61.300 0.180 0.000 1.417 131 I CB -0.182 37.895 38.000 0.129 0.000 1.377 131 I HN 1.145 nan 8.210 nan 0.000 0.556 132 G N 3.480 112.369 108.800 0.149 0.000 2.231 132 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.206 132 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.206 132 G C -0.084 174.891 174.900 0.125 0.000 0.996 132 G CA -0.424 44.746 45.100 0.117 0.000 0.645 132 G HN 0.535 nan 8.290 nan 0.000 0.498 133 D N 0.191 120.694 120.400 0.172 0.000 2.268 133 D HA 0.655 5.295 4.640 -0.000 0.000 0.249 133 D C 0.117 176.567 176.300 0.250 0.000 1.008 133 D CA -0.202 53.902 54.000 0.174 0.000 0.939 133 D CB 2.336 43.226 40.800 0.150 0.000 1.170 133 D HN 0.272 nan 8.370 nan 0.000 0.468 134 V N 0.279 120.307 119.914 0.191 0.000 2.735 134 V HA 0.328 4.448 4.120 -0.000 0.000 0.310 134 V C -0.158 175.975 176.094 0.065 0.000 1.061 134 V CA -0.902 61.507 62.300 0.182 0.000 0.913 134 V CB 2.247 34.161 31.823 0.151 0.000 1.005 134 V HN 0.455 nan 8.190 nan 0.000 0.428 135 E N 3.435 123.628 120.200 -0.012 0.000 2.145 135 E HA 0.625 4.974 4.350 -0.000 0.000 0.270 135 E C -1.566 174.829 176.600 -0.341 0.000 0.906 135 E CA -0.568 55.547 56.400 -0.476 0.000 0.761 135 E CB 1.404 30.772 29.700 -0.553 0.000 1.116 135 E HN 0.665 nan 8.360 nan 0.000 0.408 136 I N 5.599 125.971 120.570 -0.331 0.000 2.411 136 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 136 I C -0.068 175.940 176.117 -0.182 0.000 1.012 136 I CA -0.411 60.807 61.300 -0.137 0.000 1.119 136 I CB 1.290 39.375 38.000 0.142 0.000 1.261 136 I HN 0.413 nan 8.210 nan 0.000 0.448 137 M N 5.755 125.236 119.600 -0.200 0.000 2.423 137 M HA 0.594 5.074 4.480 -0.000 0.000 0.335 137 M C -0.812 175.492 176.300 0.006 0.000 1.177 137 M CA -0.976 54.252 55.300 -0.120 0.000 1.038 137 M CB 2.504 35.111 32.600 0.013 0.000 1.641 137 M HN 0.191 nan 8.290 nan 0.000 0.455 138 V N 1.974 121.866 119.914 -0.037 0.000 2.409 138 V HA 0.304 4.423 4.120 -0.000 0.000 0.290 138 V C -1.575 174.540 176.094 0.035 0.000 1.017 138 V CA -0.540 61.644 62.300 -0.193 0.000 0.841 138 V CB 1.283 32.675 31.823 -0.718 0.000 1.003 138 V HN 0.745 nan 8.190 nan 0.000 0.426 139 W N 4.775 125.986 121.300 -0.149 0.000 2.291 139 W HA 0.552 5.212 4.660 -0.000 0.000 0.312 139 W C 0.573 177.049 176.519 -0.071 0.000 1.061 139 W CA -1.147 56.152 57.345 -0.077 0.000 1.296 139 W CB 0.554 30.005 29.460 -0.016 0.000 1.223 139 W HN 0.530 nan 8.180 nan 0.000 0.421 140 F N 1.433 121.440 119.950 0.096 0.000 2.569 140 F HA 0.077 4.604 4.527 -0.000 0.000 0.295 140 F C 0.325 176.375 175.800 0.416 0.000 1.115 140 F CA 0.561 58.655 58.000 0.158 0.000 1.450 140 F CB -0.011 39.004 39.000 0.025 0.000 1.107 140 F HN 0.146 nan 8.300 nan 0.000 0.563 141 Y N 0.057 120.650 120.300 0.488 0.000 2.571 141 Y HA 0.488 5.038 4.550 -0.000 0.000 0.341 141 Y C -1.383 174.781 175.900 0.440 0.000 1.076 141 Y CA -2.524 55.833 58.100 0.429 0.000 1.029 141 Y CB 1.557 40.295 38.460 0.464 0.000 1.308 141 Y HN -0.078 nan 8.280 nan 0.000 0.461 142 F N 2.886 122.442 119.950 -0.656 0.000 2.665 142 F HA 0.525 5.051 4.527 -0.000 0.000 0.308 142 F C -2.073 173.276 175.800 -0.751 0.000 1.112 142 F CA -0.945 56.764 58.000 -0.485 0.000 0.972 142 F CB 1.652 40.681 39.000 0.049 0.000 1.295 142 F HN 0.555 nan 8.300 nan 0.000 0.440 143 N N 2.851 121.344 118.700 -0.344 0.000 2.454 143 N HA 0.290 5.030 4.740 -0.000 0.000 0.291 143 N C -1.129 174.395 175.510 0.023 0.000 1.079 143 N CA -0.437 52.491 53.050 -0.203 0.000 0.893 143 N CB 1.589 39.952 38.487 -0.206 0.000 1.512 143 N HN 1.023 nan 8.380 nan 0.000 0.497 144 N N 1.062 119.832 118.700 0.117 0.000 2.708 144 N HA -0.254 4.485 4.740 -0.000 0.000 0.251 144 N C -1.311 174.287 175.510 0.146 0.000 1.017 144 N CA 0.396 53.527 53.050 0.135 0.000 0.742 144 N CB -0.599 37.953 38.487 0.109 0.000 0.943 144 N HN 0.381 nan 8.380 nan 0.000 0.539 145 L N -0.218 121.116 121.223 0.186 0.000 2.526 145 L HA 0.438 4.778 4.340 -0.000 0.000 0.263 145 L C -0.786 176.137 176.870 0.088 0.000 0.943 145 L CA -0.155 54.772 54.840 0.145 0.000 0.859 145 L CB 2.397 44.553 42.059 0.161 0.000 1.313 145 L HN -0.082 nan 8.230 nan 0.000 0.406 146 T N 5.052 119.533 114.554 -0.122 0.000 2.856 146 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 146 T C -2.600 171.741 174.700 -0.598 0.000 1.008 146 T CA -1.044 60.759 62.100 -0.494 0.000 0.997 146 T CB 1.709 70.290 68.868 -0.478 0.000 0.992 146 T HN 0.422 nan 8.240 nan 0.000 0.454 147 P HA 0.326 nan 4.420 nan 0.000 0.273 147 P C 0.359 177.350 177.300 -0.515 0.000 1.250 147 P CA -0.372 62.151 63.100 -0.961 0.000 0.793 147 P CB 0.267 31.005 31.700 -1.605 0.000 1.011 148 G N -0.691 108.066 108.800 -0.071 0.000 2.634 148 G HA2 0.435 4.395 3.960 -0.000 0.000 0.255 148 G HA3 0.435 4.395 3.960 -0.000 0.000 0.255 148 G C 0.460 175.427 174.900 0.112 0.000 1.205 148 G CA 0.142 45.221 45.100 -0.036 0.000 0.884 148 G HN 0.813 nan 8.290 nan 0.000 0.549 149 G N -0.178 108.689 108.800 0.111 0.000 2.552 149 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.265 149 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.265 149 G C 0.015 175.066 174.900 0.250 0.000 1.234 149 G CA 0.545 45.702 45.100 0.095 0.000 0.944 149 G HN 1.228 nan 8.290 nan 0.000 0.568 150 E N 0.172 120.433 120.200 0.102 0.000 2.312 150 E HA 0.547 4.896 4.350 -0.000 0.000 0.267 150 E C -0.586 175.711 176.600 -0.505 0.000 0.894 150 E CA -1.125 55.201 56.400 -0.122 0.000 0.773 150 E CB 2.077 31.687 29.700 -0.150 0.000 1.241 150 E HN 0.639 nan 8.360 nan 0.000 0.432 151 K N 2.061 121.783 120.400 -1.131 0.000 2.378 151 K HA 0.118 4.438 4.320 -0.000 0.000 0.288 151 K C 0.737 176.981 176.600 -0.594 0.000 1.057 151 K CA 0.026 55.577 56.287 -1.226 0.000 0.971 151 K CB 0.012 31.689 32.500 -1.372 0.000 0.975 151 K HN 0.612 nan 8.250 nan 0.000 0.475 152 I N 0.415 120.722 120.570 -0.437 0.000 4.139 152 I HA 0.341 4.511 4.170 -0.000 0.000 0.320 152 I C 0.109 176.077 176.117 -0.248 0.000 1.290 152 I CA -0.163 60.969 61.300 -0.280 0.000 1.253 152 I CB 0.475 38.352 38.000 -0.205 0.000 1.122 152 I HN 0.472 nan 8.210 nan 0.000 0.421 153 E N 0.146 120.185 120.200 -0.268 0.000 2.437 153 E HA 0.458 4.807 4.350 -0.000 0.000 0.280 153 E C -1.456 174.990 176.600 -0.258 0.000 1.044 153 E CA -0.728 55.497 56.400 -0.293 0.000 0.826 153 E CB 2.105 31.595 29.700 -0.350 0.000 1.358 153 E HN 0.229 nan 8.360 nan 0.000 0.459 154 E N 0.790 120.790 120.200 -0.333 0.000 2.266 154 E HA 0.505 4.855 4.350 -0.000 0.000 0.268 154 E C -1.646 174.781 176.600 -0.287 0.000 0.879 154 E CA -0.531 55.781 56.400 -0.147 0.000 0.762 154 E CB 1.229 30.872 29.700 -0.095 0.000 1.199 154 E HN 0.211 nan 8.360 nan 0.000 0.422 155 F N 0.470 120.531 119.950 0.186 0.000 2.576 155 F HA 0.364 4.891 4.527 -0.000 0.000 0.313 155 F C -0.000 175.936 175.800 0.227 0.000 1.078 155 F CA -0.711 57.391 58.000 0.169 0.000 0.921 155 F CB 2.424 41.525 39.000 0.170 0.000 1.232 155 F HN 0.174 nan 8.300 nan 0.000 0.459 156 T N 4.308 119.056 114.554 0.324 0.000 2.753 156 T HA 0.639 4.989 4.350 -0.000 0.000 0.297 156 T C -0.393 174.431 174.700 0.207 0.000 0.981 156 T CA -0.197 62.066 62.100 0.271 0.000 0.956 156 T CB -0.011 68.950 68.868 0.154 0.000 0.936 156 T HN 0.290 nan 8.240 nan 0.000 0.463 157 I N 6.486 127.239 120.570 0.304 0.000 2.478 157 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 157 I C -2.224 174.125 176.117 0.386 0.000 1.042 157 I CA -2.661 58.682 61.300 0.072 0.000 1.067 157 I CB 2.901 40.532 38.000 -0.614 0.000 1.233 157 I HN 0.347 nan 8.210 nan 0.000 0.431 158 P HA 0.374 nan 4.420 nan 0.000 0.274 158 P C -1.193 176.484 177.300 0.628 0.000 1.246 158 P CA 0.033 63.360 63.100 0.378 0.000 0.795 158 P CB 0.939 32.766 31.700 0.210 0.000 1.006 159 F N -1.980 118.192 119.950 0.370 0.000 2.741 159 F HA 0.507 5.034 4.527 -0.000 0.000 0.311 159 F C -1.919 174.082 175.800 0.336 0.000 1.149 159 F CA -1.454 56.811 58.000 0.441 0.000 0.930 159 F CB 0.396 39.803 39.000 0.678 0.000 1.312 159 F HN -0.006 nan 8.300 nan 0.000 0.450 160 V N 2.847 122.986 119.914 0.375 0.000 2.370 160 V HA 0.580 4.699 4.120 -0.000 0.000 0.279 160 V C -0.838 175.410 176.094 0.257 0.000 1.029 160 V CA -0.475 61.936 62.300 0.185 0.000 0.870 160 V CB 1.065 32.988 31.823 0.168 0.000 0.984 160 V HN 0.759 nan 8.190 nan 0.000 0.451 161 L N 5.771 127.052 121.223 0.096 0.000 2.319 161 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 161 L C 0.452 177.398 176.870 0.126 0.000 1.005 161 L CA 0.199 55.153 54.840 0.190 0.000 0.828 161 L CB 0.937 43.086 42.059 0.150 0.000 1.227 161 L HN 0.693 nan 8.230 nan 0.000 0.415 162 N N 4.286 123.072 118.700 0.143 0.000 2.727 162 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 162 N C 0.945 176.497 175.510 0.069 0.000 1.048 162 N CA 1.219 54.324 53.050 0.093 0.000 0.714 162 N CB -1.280 37.250 38.487 0.071 0.000 0.959 162 N HN 1.241 nan 8.380 nan 0.000 0.544 163 G N -1.012 107.834 108.800 0.076 0.000 2.159 163 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.256 163 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.256 163 G C -0.189 174.736 174.900 0.041 0.000 0.977 163 G CA 0.657 45.790 45.100 0.055 0.000 0.652 163 G HN 0.581 nan 8.290 nan 0.000 0.531 164 E N 0.542 120.764 120.200 0.036 0.000 2.176 164 E HA 0.629 4.979 4.350 -0.000 0.000 0.267 164 E C -0.052 176.543 176.600 -0.009 0.000 0.893 164 E CA -0.380 56.028 56.400 0.014 0.000 0.761 164 E CB 1.137 30.843 29.700 0.010 0.000 1.133 164 E HN 0.073 nan 8.360 nan 0.000 0.409 165 S N 2.269 117.966 115.700 -0.006 0.000 2.488 165 S HA 0.288 4.758 4.470 -0.000 0.000 0.278 165 S C -0.426 174.136 174.600 -0.063 0.000 1.259 165 S CA -0.543 57.647 58.200 -0.017 0.000 1.061 165 S CB 0.122 63.330 63.200 0.014 0.000 0.910 165 S HN 0.401 nan 8.310 nan 0.000 0.491 166 V N 1.929 121.748 119.914 -0.158 0.000 3.074 166 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 166 V C -0.674 175.358 176.094 -0.103 0.000 1.117 166 V CA -0.982 61.199 62.300 -0.198 0.000 1.014 166 V CB 2.053 33.660 31.823 -0.361 0.000 1.057 166 V HN 0.717 nan 8.190 nan 0.000 0.438 167 E N 1.330 121.540 120.200 0.016 0.000 2.255 167 E HA 0.560 4.910 4.350 -0.000 0.000 0.245 167 E C 0.140 176.895 176.600 0.258 0.000 0.909 167 E CA -0.357 56.141 56.400 0.163 0.000 0.747 167 E CB 1.404 31.174 29.700 0.117 0.000 1.215 167 E HN 1.159 nan 8.360 nan 0.000 0.424 168 G N 1.742 110.857 108.800 0.525 0.000 2.527 168 G HA2 0.183 4.142 3.960 -0.000 0.000 0.248 168 G HA3 0.183 4.142 3.960 -0.000 0.000 0.248 168 G C -0.132 174.927 174.900 0.264 0.000 1.231 168 G CA -0.136 45.224 45.100 0.433 0.000 0.838 168 G HN 0.306 nan 8.290 nan 0.000 0.570 169 T N 1.474 116.031 114.554 0.004 0.000 2.756 169 T HA 0.364 4.714 4.350 -0.000 0.000 0.290 169 T C -1.101 173.569 174.700 -0.048 0.000 0.985 169 T CA 0.004 62.162 62.100 0.096 0.000 0.955 169 T CB 0.568 69.479 68.868 0.071 0.000 0.930 169 T HN 0.465 nan 8.240 nan 0.000 0.451 170 W N 2.152 123.580 121.300 0.214 0.000 2.532 170 W HA 0.435 5.095 4.660 -0.000 0.000 0.321 170 W C 0.209 176.880 176.519 0.254 0.000 1.037 170 W CA -1.028 56.473 57.345 0.259 0.000 1.220 170 W CB 0.697 30.389 29.460 0.386 0.000 1.361 170 W HN 0.553 nan 8.180 nan 0.000 0.468 171 E N 2.679 123.085 120.200 0.344 0.000 2.313 171 E HA 0.318 4.668 4.350 -0.000 0.000 0.276 171 E C -0.963 175.740 176.600 0.173 0.000 1.031 171 E CA -0.957 55.546 56.400 0.172 0.000 0.857 171 E CB 1.360 31.147 29.700 0.144 0.000 1.040 171 E HN 0.243 nan 8.360 nan 0.000 0.408 172 L N 3.927 125.132 121.223 -0.031 0.000 2.287 172 L HA 0.381 4.721 4.340 -0.000 0.000 0.287 172 L C -1.763 174.907 176.870 -0.333 0.000 1.022 172 L CA -0.352 54.352 54.840 -0.226 0.000 0.814 172 L CB 0.370 42.313 42.059 -0.193 0.000 1.217 172 L HN 0.466 nan 8.230 nan 0.000 0.420 173 W N 6.230 127.291 121.300 -0.399 0.000 2.429 173 W HA 0.665 5.325 4.660 -0.000 0.000 0.314 173 W C -0.812 175.513 176.519 -0.322 0.000 1.062 173 W CA -0.319 56.835 57.345 -0.317 0.000 1.211 173 W CB 1.488 30.756 29.460 -0.320 0.000 1.305 173 W HN 0.386 nan 8.180 nan 0.000 0.476 174 L N 3.278 124.457 121.223 -0.074 0.000 2.386 174 L HA 0.916 5.256 4.340 -0.000 0.000 0.271 174 L C -0.658 176.122 176.870 -0.149 0.000 0.993 174 L CA -0.616 54.142 54.840 -0.135 0.000 0.819 174 L CB 1.537 43.501 42.059 -0.158 0.000 1.294 174 L HN 0.506 nan 8.230 nan 0.000 0.414 175 A N 3.723 126.371 122.820 -0.286 0.000 2.437 175 A HA 0.525 4.845 4.320 -0.000 0.000 0.293 175 A C -1.170 176.025 177.584 -0.648 0.000 1.038 175 A CA -0.549 51.131 52.037 -0.595 0.000 0.708 175 A CB 1.208 19.455 19.000 -1.255 0.000 1.251 175 A HN 0.709 nan 8.150 nan 0.000 0.409 176 E N 2.720 122.684 120.200 -0.394 0.000 1.998 176 E HA 0.209 4.559 4.350 -0.000 0.000 0.257 176 E C -0.626 175.930 176.600 -0.074 0.000 1.038 176 E CA -0.278 56.002 56.400 -0.200 0.000 0.869 176 E CB 0.609 30.265 29.700 -0.074 0.000 1.135 176 E HN 0.695 nan 8.360 nan 0.000 0.430 177 W N 0.531 121.707 121.300 -0.208 0.000 1.931 177 W HA 0.299 4.959 4.660 -0.000 0.000 0.642 177 W C 1.887 178.243 176.519 -0.270 0.000 1.377 177 W CA -0.371 56.780 57.345 -0.323 0.000 1.021 177 W CB -1.011 28.093 29.460 -0.594 0.000 3.491 177 W HN 0.469 nan 8.180 nan 0.000 0.756 178 G N -0.085 108.644 108.800 -0.118 0.000 2.448 178 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.219 178 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.219 178 G C -0.176 174.940 174.900 0.360 0.000 1.127 178 G CA 0.824 45.984 45.100 0.100 0.000 0.766 178 G HN 0.404 nan 8.290 nan 0.000 0.552 179 W N -1.202 120.290 121.300 0.321 0.000 3.039 179 W HA 0.689 5.349 4.660 -0.000 0.000 0.354 179 W C -1.761 174.879 176.519 0.201 0.000 1.206 179 W CA -1.639 55.868 57.345 0.269 0.000 1.134 179 W CB 0.555 30.241 29.460 0.376 0.000 1.493 179 W HN -0.238 nan 8.180 nan 0.000 0.591 180 D N 1.103 121.713 120.400 0.350 0.000 2.295 180 D HA 0.159 4.799 4.640 -0.000 0.000 0.248 180 D C -1.404 175.014 176.300 0.197 0.000 1.154 180 D CA 0.047 54.129 54.000 0.137 0.000 0.857 180 D CB 0.512 41.385 40.800 0.122 0.000 1.117 180 D HN 0.412 nan 8.370 nan 0.000 0.468 181 Y N 3.811 123.970 120.300 -0.234 0.000 2.335 181 Y HA 0.516 5.066 4.550 -0.000 0.000 0.339 181 Y C -1.710 174.020 175.900 -0.284 0.000 0.987 181 Y CA -0.897 57.041 58.100 -0.270 0.000 1.140 181 Y CB 0.435 38.473 38.460 -0.704 0.000 1.173 181 Y HN 0.250 nan 8.280 nan 0.000 0.486 182 L N 6.172 127.045 121.223 -0.583 0.000 2.381 182 L HA 0.809 5.149 4.340 -0.000 0.000 0.274 182 L C -0.971 175.450 176.870 -0.749 0.000 0.988 182 L CA -0.536 53.972 54.840 -0.555 0.000 0.824 182 L CB 2.037 43.921 42.059 -0.292 0.000 1.263 182 L HN 0.798 nan 8.230 nan 0.000 0.410 183 A N 3.735 126.127 122.820 -0.713 0.000 2.375 183 A HA 0.711 5.031 4.320 -0.000 0.000 0.291 183 A C -1.275 176.046 177.584 -0.438 0.000 1.160 183 A CA -0.320 51.356 52.037 -0.601 0.000 0.747 183 A CB 0.277 18.822 19.000 -0.758 0.000 1.170 183 A HN 0.446 nan 8.150 nan 0.000 0.458 184 F N 1.973 121.827 119.950 -0.161 0.000 2.390 184 F HA 0.477 5.004 4.527 -0.000 0.000 0.361 184 F C 0.970 176.842 175.800 0.119 0.000 1.124 184 F CA 0.196 58.239 58.000 0.071 0.000 1.149 184 F CB 1.088 40.137 39.000 0.082 0.000 1.160 184 F HN 0.613 nan 8.300 nan 0.000 0.501 185 R N 4.198 124.858 120.500 0.266 0.000 2.393 185 R HA 0.446 4.786 4.340 -0.000 0.000 0.315 185 R C -1.171 175.192 176.300 0.106 0.000 0.952 185 R CA -1.152 55.002 56.100 0.091 0.000 0.842 185 R CB 1.008 31.111 30.300 -0.329 0.000 1.163 185 R HN 0.603 nan 8.270 nan 0.000 0.450 186 L N 4.963 126.085 121.223 -0.168 0.000 2.534 186 L HA 0.047 4.387 4.340 -0.000 0.000 0.271 186 L C 0.922 177.726 176.870 -0.109 0.000 1.178 186 L CA 0.784 55.229 54.840 -0.659 0.000 0.907 186 L CB 0.640 42.154 42.059 -0.908 0.000 1.164 186 L HN 0.706 nan 8.230 nan 0.000 0.482 187 K N 3.138 123.477 120.400 -0.101 0.000 2.209 187 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 187 K C 0.166 176.854 176.600 0.146 0.000 1.048 187 K CA 0.852 57.186 56.287 0.079 0.000 0.940 187 K CB -0.177 32.350 32.500 0.045 0.000 0.729 187 K HN 0.617 nan 8.250 nan 0.000 0.451 188 C N 3.458 122.808 119.300 0.084 0.000 2.288 188 C HA 0.287 4.747 4.460 -0.000 0.000 0.328 188 C C -2.189 172.901 174.990 0.167 0.000 1.071 188 C CA -1.770 57.324 59.018 0.125 0.000 1.594 188 C CB 0.036 27.848 27.740 0.119 0.000 1.700 188 C HN 0.252 nan 8.230 nan 0.000 0.436 189 P HA 0.112 nan 4.420 nan 0.000 0.267 189 P C -0.464 177.071 177.300 0.393 0.000 1.200 189 P CA 0.536 63.794 63.100 0.264 0.000 0.772 189 P CB 1.195 32.873 31.700 -0.035 0.000 0.855 190 V N 3.783 124.036 119.914 0.565 0.000 2.409 190 V HA 0.226 4.346 4.120 -0.000 0.000 0.290 190 V C 1.163 177.583 176.094 0.543 0.000 1.017 190 V CA -0.604 62.006 62.300 0.517 0.000 0.841 190 V CB 1.051 33.198 31.823 0.541 0.000 1.003 190 V HN 0.668 nan 8.190 nan 0.000 0.426 191 K N 4.976 125.437 120.400 0.102 0.000 2.400 191 K HA 0.303 4.623 4.320 -0.000 0.000 0.194 191 K C 0.442 176.989 176.600 -0.089 0.000 1.033 191 K CA 0.135 56.244 56.287 -0.297 0.000 1.021 191 K CB 0.468 32.400 32.500 -0.947 0.000 0.808 191 K HN 0.488 nan 8.250 nan 0.000 0.505 192 K N -0.078 120.207 120.400 -0.191 0.000 2.535 192 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 192 K C -1.213 175.058 176.600 -0.548 0.000 0.942 192 K CA -0.386 55.623 56.287 -0.463 0.000 0.798 192 K CB 2.130 34.502 32.500 -0.214 0.000 1.267 192 K HN 0.289 nan 8.250 nan 0.000 0.434 193 G N 2.214 110.501 108.800 -0.855 0.000 2.352 193 G HA2 0.136 4.096 3.960 -0.000 0.000 0.283 193 G HA3 0.136 4.096 3.960 -0.000 0.000 0.283 193 G C -2.020 172.678 174.900 -0.338 0.000 1.308 193 G CA -0.979 43.866 45.100 -0.426 0.000 0.892 193 G HN 0.496 nan 8.290 nan 0.000 0.504 194 R N -0.327 120.192 120.500 0.031 0.000 2.476 194 R HA 0.661 5.000 4.340 -0.000 0.000 0.305 194 R C -0.589 175.911 176.300 0.332 0.000 0.965 194 R CA -0.573 55.646 56.100 0.198 0.000 0.867 194 R CB 1.738 32.120 30.300 0.138 0.000 1.176 194 R HN 1.162 nan 8.270 nan 0.000 0.447 195 V N 0.720 120.885 119.914 0.418 0.000 2.680 195 V HA 0.671 4.790 4.120 -0.000 0.000 0.309 195 V C -1.009 175.318 176.094 0.389 0.000 1.052 195 V CA -0.909 61.649 62.300 0.429 0.000 0.908 195 V CB 1.810 33.753 31.823 0.201 0.000 1.001 195 V HN 0.785 nan 8.190 nan 0.000 0.431 196 K N 4.103 124.773 120.400 0.450 0.000 2.471 196 K HA 0.764 5.084 4.320 -0.000 0.000 0.252 196 K C -1.655 175.238 176.600 0.487 0.000 0.938 196 K CA -0.551 55.920 56.287 0.306 0.000 0.796 196 K CB 1.982 34.567 32.500 0.141 0.000 1.161 196 K HN 0.928 nan 8.250 nan 0.000 0.425 197 F N -0.195 119.864 119.950 0.182 0.000 2.711 197 F HA 0.496 5.023 4.527 -0.000 0.000 0.313 197 F C -1.628 174.158 175.800 -0.024 0.000 1.141 197 F CA -1.229 56.900 58.000 0.214 0.000 0.941 197 F CB 1.171 40.442 39.000 0.452 0.000 1.349 197 F HN 0.282 nan 8.300 nan 0.000 0.464 198 D N 1.133 121.436 120.400 -0.162 0.000 2.381 198 D HA 0.369 5.009 4.640 -0.000 0.000 0.235 198 D C 0.797 176.934 176.300 -0.271 0.000 1.068 198 D CA -0.332 53.380 54.000 -0.481 0.000 0.832 198 D CB 2.322 42.615 40.800 -0.845 0.000 1.101 198 D HN 0.450 nan 8.370 nan 0.000 0.515 199 V N 4.524 124.266 119.914 -0.286 0.000 2.594 199 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 199 V C 2.449 178.485 176.094 -0.098 0.000 1.069 199 V CA 1.410 63.636 62.300 -0.122 0.000 1.082 199 V CB -0.467 31.103 31.823 -0.421 0.000 0.680 199 V HN 0.461 nan 8.190 nan 0.000 0.469 200 R N -0.048 120.319 120.500 -0.222 0.000 2.127 200 R HA -0.179 4.160 4.340 -0.000 0.000 0.238 200 R C 2.182 178.453 176.300 -0.047 0.000 1.134 200 R CA 1.643 57.653 56.100 -0.150 0.000 0.975 200 R CB -0.536 29.671 30.300 -0.156 0.000 0.865 200 R HN 0.617 nan 8.270 nan 0.000 0.447 201 H N -1.032 117.923 119.070 -0.193 0.000 2.357 201 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 201 H C 1.723 176.688 175.328 -0.605 0.000 1.082 201 H CA 1.617 57.439 56.048 -0.375 0.000 1.342 201 H CB -0.542 28.953 29.762 -0.446 0.000 1.389 201 H HN 0.217 nan 8.280 nan 0.000 0.511 202 F N 0.395 120.141 119.950 -0.340 0.000 2.186 202 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 202 F C 2.457 178.040 175.800 -0.363 0.000 1.090 202 F CA 0.544 58.132 58.000 -0.687 0.000 1.307 202 F CB -0.529 38.073 39.000 -0.663 0.000 1.019 202 F HN 0.019 nan 8.300 nan 0.000 0.489 203 L N -0.473 120.783 121.223 0.055 0.000 2.093 203 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 203 L C 2.009 178.916 176.870 0.062 0.000 1.085 203 L CA 1.043 56.016 54.840 0.222 0.000 0.755 203 L CB -0.653 41.556 42.059 0.250 0.000 0.904 203 L HN 0.060 nan 8.230 nan 0.000 0.435 204 D N 0.458 120.816 120.400 -0.069 0.000 2.117 204 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 204 D C 2.222 178.373 176.300 -0.250 0.000 0.987 204 D CA 1.584 55.502 54.000 -0.136 0.000 0.829 204 D CB 0.021 40.752 40.800 -0.114 0.000 0.961 204 D HN 0.314 nan 8.370 nan 0.000 0.460 205 A N 0.895 123.488 122.820 -0.379 0.000 1.929 205 A HA 0.078 4.397 4.320 -0.000 0.000 0.216 205 A C 2.280 179.663 177.584 -0.336 0.000 1.176 205 A CA 1.761 53.432 52.037 -0.610 0.000 0.628 205 A CB -0.480 17.764 19.000 -1.261 0.000 0.816 205 A HN 0.221 nan 8.150 nan 0.000 0.444 206 A N -0.405 122.341 122.820 -0.123 0.000 1.930 206 A HA 0.177 4.496 4.320 -0.000 0.000 0.217 206 A C 2.335 179.568 177.584 -0.586 0.000 1.175 206 A CA 1.726 53.719 52.037 -0.073 0.000 0.627 206 A CB -1.198 17.956 19.000 0.257 0.000 0.815 206 A HN 0.656 nan 8.150 nan 0.000 0.443 207 G N -0.266 107.912 108.800 -1.037 0.000 2.408 207 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.217 207 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.217 207 G C 1.688 176.274 174.900 -0.524 0.000 1.150 207 G CA 1.065 45.370 45.100 -1.325 0.000 0.776 207 G HN 0.562 nan 8.290 nan 0.000 0.542 208 K N 0.515 120.738 120.400 -0.294 0.000 2.001 208 K HA 0.105 4.424 4.320 -0.000 0.000 0.208 208 K C 2.969 179.534 176.600 -0.058 0.000 1.048 208 K CA 0.955 57.177 56.287 -0.108 0.000 0.932 208 K CB -0.278 32.224 32.500 0.004 0.000 0.715 208 K HN 0.220 nan 8.250 nan 0.000 0.437 209 A N 1.156 123.965 122.820 -0.019 0.000 1.986 209 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 209 A C 1.884 179.440 177.584 -0.046 0.000 1.171 209 A CA 1.461 53.507 52.037 0.014 0.000 0.640 209 A CB -0.515 18.508 19.000 0.039 0.000 0.811 209 A HN 0.213 nan 8.150 nan 0.000 0.451 210 L N 0.435 121.598 121.223 -0.100 0.000 2.607 210 L HA 0.004 4.344 4.340 -0.000 0.000 0.228 210 L C 2.374 179.221 176.870 -0.039 0.000 1.123 210 L CA 0.569 55.377 54.840 -0.054 0.000 0.890 210 L CB -0.041 42.014 42.059 -0.005 0.000 1.103 210 L HN 0.513 nan 8.230 nan 0.000 0.468 211 S N -0.411 115.251 115.700 -0.063 0.000 2.392 211 S HA -0.218 4.252 4.470 -0.000 0.000 0.232 211 S C 1.737 176.329 174.600 -0.012 0.000 1.041 211 S CA 1.588 59.765 58.200 -0.039 0.000 1.026 211 S CB -0.491 62.683 63.200 -0.044 0.000 0.845 211 S HN 0.530 nan 8.310 nan 0.000 0.465 212 S N 0.034 115.727 115.700 -0.012 0.000 2.601 212 S HA 0.415 4.885 4.470 -0.000 0.000 0.244 212 S C 0.249 174.850 174.600 0.002 0.000 1.001 212 S CA -0.390 57.807 58.200 -0.005 0.000 0.984 212 S CB 0.027 63.220 63.200 -0.012 0.000 0.842 212 S HN 0.345 nan 8.310 nan 0.000 0.474 213 S N 0.993 116.700 115.700 0.012 0.000 2.549 213 S HA 0.556 5.026 4.470 -0.000 0.000 0.283 213 S C 1.272 175.889 174.600 0.028 0.000 1.320 213 S CA 0.103 58.316 58.200 0.023 0.000 1.058 213 S CB 0.755 63.980 63.200 0.042 0.000 0.882 213 S HN 0.653 nan 8.310 nan 0.000 0.498 214 A N 5.156 127.992 122.820 0.025 0.000 2.081 214 A HA 0.135 4.455 4.320 -0.000 0.000 0.214 214 A C 2.101 179.708 177.584 0.039 0.000 1.158 214 A CA 0.450 52.503 52.037 0.027 0.000 0.724 214 A CB -0.091 18.921 19.000 0.021 0.000 0.826 214 A HN 0.882 nan 8.150 nan 0.000 0.463 215 R N -0.765 119.764 120.500 0.048 0.000 2.064 215 R HA 0.123 4.463 4.340 -0.000 0.000 0.221 215 R C -0.145 176.202 176.300 0.079 0.000 1.136 215 R CA 0.838 56.977 56.100 0.065 0.000 0.980 215 R CB -0.077 30.266 30.300 0.071 0.000 0.876 215 R HN 0.242 nan 8.270 nan 0.000 0.437 216 V N 2.866 122.834 119.914 0.089 0.000 2.353 216 V HA 0.123 4.243 4.120 -0.000 0.000 0.264 216 V C 0.768 176.922 176.094 0.101 0.000 1.049 216 V CA -0.090 62.279 62.300 0.114 0.000 0.896 216 V CB 1.287 33.209 31.823 0.165 0.000 1.025 216 V HN 0.210 nan 8.190 nan 0.000 0.475 217 K N 1.781 122.230 120.400 0.083 0.000 2.128 217 K HA 0.140 4.460 4.320 -0.000 0.000 0.202 217 K C 0.008 176.650 176.600 0.070 0.000 1.050 217 K CA 0.787 57.113 56.287 0.065 0.000 0.966 217 K CB 0.399 32.927 32.500 0.047 0.000 0.759 217 K HN 0.624 nan 8.250 nan 0.000 0.454 218 D N -0.225 120.222 120.400 0.078 0.000 2.381 218 D HA 0.046 4.686 4.640 -0.000 0.000 0.245 218 D C 0.024 176.379 176.300 0.092 0.000 1.297 218 D CA -0.191 53.855 54.000 0.077 0.000 0.931 218 D CB 0.592 41.411 40.800 0.032 0.000 1.334 218 D HN -0.131 nan 8.370 nan 0.000 0.535 219 F N 2.271 122.223 119.950 0.002 0.000 2.065 219 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 219 F C 2.151 177.946 175.800 -0.008 0.000 1.112 219 F CA 1.674 59.678 58.000 0.008 0.000 1.212 219 F CB 0.470 39.478 39.000 0.013 0.000 0.975 219 F HN 0.159 nan 8.300 nan 0.000 0.476 220 E N -0.052 120.233 120.200 0.142 0.000 2.268 220 E HA -0.167 4.182 4.350 -0.000 0.000 0.195 220 E C 1.568 178.111 176.600 -0.095 0.000 0.995 220 E CA 1.146 57.566 56.400 0.033 0.000 0.836 220 E CB -0.440 29.302 29.700 0.069 0.000 0.763 220 E HN 0.539 nan 8.360 nan 0.000 0.491 221 D N 0.074 120.410 120.400 -0.106 0.000 2.323 221 D HA 0.044 4.684 4.640 -0.000 0.000 0.209 221 D C 0.788 176.928 176.300 -0.268 0.000 0.973 221 D CA 0.137 54.036 54.000 -0.169 0.000 0.874 221 D CB 0.184 40.926 40.800 -0.097 0.000 0.930 221 D HN 0.119 nan 8.370 nan 0.000 0.521 222 L N 0.379 121.460 121.223 -0.236 0.000 2.464 222 L HA 0.088 4.427 4.340 -0.000 0.000 0.264 222 L C -0.060 176.652 176.870 -0.264 0.000 1.199 222 L CA -0.335 54.380 54.840 -0.209 0.000 0.818 222 L CB 0.242 42.170 42.059 -0.218 0.000 1.102 222 L HN -0.078 nan 8.230 nan 0.000 0.473 223 Y N 0.779 121.013 120.300 -0.109 0.000 2.313 223 Y HA 0.192 4.742 4.550 -0.000 0.000 0.332 223 Y C -0.062 175.808 175.900 -0.050 0.000 1.071 223 Y CA -0.150 57.900 58.100 -0.084 0.000 1.169 223 Y CB 0.918 39.297 38.460 -0.136 0.000 1.192 223 Y HN 0.268 nan 8.280 nan 0.000 0.487 224 F N 4.391 124.335 119.950 -0.010 0.000 2.405 224 F HA 0.147 4.673 4.527 -0.000 0.000 0.358 224 F C 1.325 177.131 175.800 0.010 0.000 1.151 224 F CA -0.344 57.633 58.000 -0.040 0.000 1.161 224 F CB 0.533 39.455 39.000 -0.130 0.000 1.245 224 F HN 0.666 nan 8.300 nan 0.000 0.545 225 T N 2.040 116.472 114.554 -0.202 0.000 2.976 225 T HA 0.192 4.542 4.350 -0.000 0.000 0.257 225 T C 0.397 175.051 174.700 -0.076 0.000 1.051 225 T CA 0.691 62.752 62.100 -0.065 0.000 1.141 225 T CB 0.065 68.943 68.868 0.015 0.000 0.881 225 T HN 0.379 nan 8.240 nan 0.000 0.461 226 V N -0.557 119.202 119.914 -0.258 0.000 3.242 226 V HA 0.539 4.658 4.120 -0.000 0.000 0.298 226 V C -2.176 173.935 176.094 0.028 0.000 1.352 226 V CA -1.441 60.827 62.300 -0.053 0.000 1.052 226 V CB 2.458 34.242 31.823 -0.066 0.000 1.101 226 V HN 0.599 nan 8.190 nan 0.000 0.446 227 W N 4.232 125.606 121.300 0.122 0.000 2.453 227 W HA 0.550 5.210 4.660 -0.001 0.000 0.310 227 W C -0.695 175.939 176.519 0.191 0.000 1.000 227 W CA -0.450 57.030 57.345 0.225 0.000 1.367 227 W CB 1.631 31.422 29.460 0.551 0.000 1.269 227 W HN 0.701 nan 8.180 nan 0.000 0.418 228 E N 4.945 124.916 120.200 -0.382 0.000 2.249 228 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 228 E C -0.562 175.719 176.600 -0.532 0.000 1.016 228 E CA -0.499 55.733 56.400 -0.280 0.000 0.830 228 E CB 2.247 31.906 29.700 -0.068 0.000 1.081 228 E HN 0.342 nan 8.360 nan 0.000 0.395 229 I N 2.340 122.570 120.570 -0.567 0.000 2.439 229 I HA 0.530 4.700 4.170 -0.000 0.000 0.285 229 I C 0.256 176.064 176.117 -0.516 0.000 1.021 229 I CA -0.339 60.579 61.300 -0.637 0.000 1.091 229 I CB 1.751 39.160 38.000 -0.985 0.000 1.242 229 I HN 0.638 nan 8.210 nan 0.000 0.439 230 G N 3.232 111.862 108.800 -0.284 0.000 2.570 230 G HA2 0.610 4.570 3.960 -0.000 0.000 0.310 230 G HA3 0.610 4.570 3.960 -0.000 0.000 0.310 230 G C -1.227 173.788 174.900 0.191 0.000 1.266 230 G CA -0.419 44.556 45.100 -0.210 0.000 0.825 230 G HN 0.405 nan 8.290 nan 0.000 0.483 231 T N -1.053 113.683 114.554 0.302 0.000 2.847 231 T HA 0.655 5.004 4.350 -0.000 0.000 0.291 231 T C -0.561 174.470 174.700 0.552 0.000 0.998 231 T CA -0.517 61.853 62.100 0.451 0.000 0.967 231 T CB 1.936 71.113 68.868 0.516 0.000 0.954 231 T HN 0.447 nan 8.240 nan 0.000 0.441 232 E N 2.421 122.849 120.200 0.381 0.000 2.366 232 E HA 0.550 4.900 4.350 -0.000 0.000 0.266 232 E C -0.550 176.157 176.600 0.179 0.000 1.051 232 E CA -0.553 56.000 56.400 0.254 0.000 0.884 232 E CB 0.772 30.444 29.700 -0.047 0.000 1.006 232 E HN 0.735 nan 8.360 nan 0.000 0.417 233 F N -0.739 119.192 119.950 -0.032 0.000 2.662 233 F HA 0.711 5.238 4.527 -0.000 0.000 0.312 233 F C -0.035 175.693 175.800 -0.121 0.000 1.113 233 F CA -0.154 57.741 58.000 -0.175 0.000 0.951 233 F CB 1.005 39.725 39.000 -0.466 0.000 1.344 233 F HN 0.687 nan 8.300 nan 0.000 0.462 234 G N 1.291 110.040 108.800 -0.086 0.000 2.757 234 G HA2 0.465 4.425 3.960 -0.000 0.000 0.638 234 G HA3 0.465 4.425 3.960 -0.000 0.000 0.638 234 G C -0.858 173.873 174.900 -0.281 0.000 1.344 234 G CA -0.301 44.689 45.100 -0.183 0.000 0.855 234 G HN 2.523 nan 8.290 nan 0.000 0.537 235 S N -1.354 114.093 115.700 -0.420 0.000 2.615 235 S HA 0.804 5.273 4.470 -0.000 0.000 0.269 235 S C -2.422 171.827 174.600 -0.585 0.000 1.161 235 S CA -0.295 57.394 58.200 -0.853 0.000 0.817 235 S CB 2.183 65.017 63.200 -0.611 0.000 1.131 235 S HN 0.532 nan 8.310 nan 0.000 0.467 236 P HA 0.082 nan 4.420 nan 0.000 0.225 236 P C 0.389 177.574 177.300 -0.192 0.000 1.148 236 P CA 1.041 63.956 63.100 -0.309 0.000 0.779 236 P CB -0.001 31.561 31.700 -0.231 0.000 0.780 237 E N -2.128 117.966 120.200 -0.176 0.000 2.472 237 E HA 0.053 4.403 4.350 -0.000 0.000 0.196 237 E C 0.166 176.726 176.600 -0.066 0.000 1.033 237 E CA 0.283 56.629 56.400 -0.089 0.000 0.886 237 E CB -0.616 29.054 29.700 -0.050 0.000 0.944 237 E HN 0.061 nan 8.360 nan 0.000 0.492 238 T N 1.359 115.857 114.554 -0.092 0.000 2.751 238 T HA 0.095 4.445 4.350 -0.000 0.000 0.290 238 T C 0.820 175.514 174.700 -0.009 0.000 0.919 238 T CA 0.096 62.175 62.100 -0.036 0.000 1.136 238 T CB 0.686 69.532 68.868 -0.035 0.000 0.875 238 T HN -0.115 nan 8.240 nan 0.000 0.532 239 K N 1.709 122.121 120.400 0.019 0.000 2.334 239 K HA 0.163 4.483 4.320 -0.000 0.000 0.195 239 K C 0.751 177.388 176.600 0.061 0.000 1.045 239 K CA 0.064 56.369 56.287 0.030 0.000 1.004 239 K CB 0.631 33.144 32.500 0.021 0.000 0.837 239 K HN 0.665 nan 8.250 nan 0.000 0.510 240 S N -0.970 114.777 115.700 0.079 0.000 2.541 240 S HA 0.818 5.287 4.470 -0.000 0.000 0.271 240 S C -1.268 173.415 174.600 0.138 0.000 1.133 240 S CA -0.932 57.329 58.200 0.102 0.000 0.876 240 S CB 2.170 65.417 63.200 0.077 0.000 1.105 240 S HN -0.001 nan 8.310 nan 0.000 0.470 241 A N 1.775 124.698 122.820 0.170 0.000 2.359 241 A HA 0.790 5.110 4.320 -0.000 0.000 0.303 241 A C -0.806 176.895 177.584 0.195 0.000 1.066 241 A CA -0.559 51.617 52.037 0.231 0.000 0.730 241 A CB 1.654 20.858 19.000 0.341 0.000 1.211 241 A HN 0.819 nan 8.150 nan 0.000 0.439 242 Q N 1.813 121.751 119.800 0.230 0.000 2.337 242 Q HA 0.640 4.979 4.340 -0.000 0.000 0.264 242 Q C -1.634 174.524 176.000 0.264 0.000 1.007 242 Q CA -0.405 55.485 55.803 0.145 0.000 0.727 242 Q CB 1.158 29.949 28.738 0.088 0.000 1.256 242 Q HN 0.886 nan 8.270 nan 0.000 0.467 243 F N -0.076 119.820 119.950 -0.090 0.000 2.817 243 F HA 0.905 5.432 4.527 -0.000 0.000 0.317 243 F C -0.927 174.675 175.800 -0.329 0.000 1.168 243 F CA -0.601 57.324 58.000 -0.126 0.000 0.911 243 F CB 0.752 39.734 39.000 -0.029 0.000 1.337 243 F HN 0.401 nan 8.300 nan 0.000 0.464 244 G N -0.577 107.851 108.800 -0.619 0.000 2.559 244 G HA2 0.577 4.536 3.960 -0.000 0.000 0.291 244 G HA3 0.577 4.536 3.960 -0.000 0.000 0.291 244 G C -2.442 172.134 174.900 -0.541 0.000 1.424 244 G CA -0.489 44.126 45.100 -0.808 0.000 0.786 244 G HN 1.426 nan 8.290 nan 0.000 0.485 245 W N -0.482 120.680 121.300 -0.230 0.000 3.074 245 W HA 0.822 5.481 4.660 -0.000 0.000 0.332 245 W C -1.687 174.702 176.519 -0.217 0.000 1.253 245 W CA -1.290 55.929 57.345 -0.210 0.000 1.180 245 W CB 1.962 31.246 29.460 -0.293 0.000 1.445 245 W HN 0.751 nan 8.180 nan 0.000 0.573 246 K N 1.530 122.027 120.400 0.163 0.000 2.513 246 K HA 0.576 4.896 4.320 -0.000 0.000 0.251 246 K C -2.345 174.246 176.600 -0.016 0.000 0.939 246 K CA -0.454 55.902 56.287 0.115 0.000 0.793 246 K CB 2.013 34.576 32.500 0.105 0.000 1.241 246 K HN 0.352 nan 8.250 nan 0.000 0.431 247 F N 2.083 122.270 119.950 0.396 0.000 2.507 247 F HA 0.489 5.015 4.527 -0.000 0.000 0.325 247 F C 0.030 176.150 175.800 0.534 0.000 1.116 247 F CA -0.556 57.693 58.000 0.416 0.000 0.930 247 F CB 2.126 41.380 39.000 0.424 0.000 1.146 247 F HN 0.488 nan 8.300 nan 0.000 0.447 248 E N 0.526 121.166 120.200 0.733 0.000 2.456 248 E HA 0.342 4.691 4.350 -0.000 0.000 0.276 248 E C -0.940 175.950 176.600 0.482 0.000 0.981 248 E CA -1.169 55.640 56.400 0.683 0.000 0.814 248 E CB 1.532 31.476 29.700 0.406 0.000 1.382 248 E HN 0.490 nan 8.360 nan 0.000 0.459 249 N N 0.748 119.650 118.700 0.337 0.000 2.714 249 N HA -0.232 4.508 4.740 -0.000 0.000 0.252 249 N C -0.983 174.519 175.510 -0.013 0.000 1.014 249 N CA 0.797 53.919 53.050 0.120 0.000 0.735 249 N CB -1.266 37.302 38.487 0.134 0.000 0.924 249 N HN 0.353 nan 8.380 nan 0.000 0.540 250 F N 1.638 121.284 119.950 -0.506 0.000 2.410 250 F HA 0.476 5.002 4.527 -0.000 0.000 0.348 250 F C 0.615 176.124 175.800 -0.484 0.000 1.106 250 F CA -0.485 57.176 58.000 -0.565 0.000 1.163 250 F CB 0.891 39.282 39.000 -1.015 0.000 1.129 250 F HN 0.162 nan 8.300 nan 0.000 0.516 251 S N 6.432 121.492 115.700 -1.067 0.000 2.537 251 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 251 S C -1.166 172.809 174.600 -1.043 0.000 1.148 251 S CA -0.846 56.791 58.200 -0.939 0.000 0.868 251 S CB 1.290 64.189 63.200 -0.503 0.000 1.115 251 S HN 0.878 nan 8.310 nan 0.000 0.461 252 I N -1.049 118.964 120.570 -0.928 0.000 2.689 252 I HA 0.922 5.092 4.170 -0.000 0.000 0.299 252 I C -1.467 174.240 176.117 -0.685 0.000 1.059 252 I CA -0.507 60.252 61.300 -0.903 0.000 1.055 252 I CB 2.222 39.635 38.000 -0.978 0.000 1.243 252 I HN 0.632 nan 8.210 nan 0.000 0.425 253 D N 4.408 124.392 120.400 -0.694 0.000 2.479 253 D HA 0.387 5.027 4.640 -0.000 0.000 0.246 253 D C -1.842 174.209 176.300 -0.415 0.000 1.336 253 D CA -0.226 53.502 54.000 -0.452 0.000 0.967 253 D CB 1.736 42.328 40.800 -0.347 0.000 1.275 253 D HN 0.706 nan 8.370 nan 0.000 0.577 254 L N 3.122 124.214 121.223 -0.217 0.000 2.264 254 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 254 L C -0.465 176.381 176.870 -0.041 0.000 1.044 254 L CA -0.139 54.702 54.840 0.002 0.000 0.807 254 L CB 1.324 43.519 42.059 0.226 0.000 1.192 254 L HN 0.391 nan 8.230 nan 0.000 0.425 255 E N 4.010 124.178 120.200 -0.053 0.000 2.114 255 E HA 0.485 4.834 4.350 -0.000 0.000 0.266 255 E C -1.398 175.169 176.600 -0.055 0.000 0.896 255 E CA -0.651 55.711 56.400 -0.064 0.000 0.750 255 E CB 1.266 30.918 29.700 -0.081 0.000 1.121 255 E HN 0.557 nan 8.360 nan 0.000 0.413 256 V N 3.973 123.855 119.914 -0.054 0.000 2.617 256 V HA 0.373 4.492 4.120 -0.000 0.000 0.298 256 V C 0.534 176.578 176.094 -0.083 0.000 1.048 256 V CA -0.741 61.520 62.300 -0.065 0.000 0.964 256 V CB 1.505 33.289 31.823 -0.065 0.000 1.004 256 V HN 0.689 nan 8.190 nan 0.000 0.466 257 R N 1.716 122.173 120.500 -0.073 0.000 2.590 257 R HA 0.203 4.542 4.340 -0.000 0.000 0.274 257 R C 0.120 176.332 176.300 -0.147 0.000 1.061 257 R CA 0.057 56.123 56.100 -0.057 0.000 1.081 257 R CB 0.406 30.712 30.300 0.010 0.000 0.984 257 R HN 0.730 nan 8.270 nan 0.000 0.448 258 E N 1.686 121.809 120.200 -0.129 0.000 2.343 258 E HA 0.092 4.441 4.350 -0.000 0.000 0.269 258 E C -0.669 175.791 176.600 -0.233 0.000 1.047 258 E CA -0.409 55.848 56.400 -0.239 0.000 0.874 258 E CB 0.683 30.266 29.700 -0.195 0.000 1.033 258 E HN 0.431 nan 8.360 nan 0.000 0.409 259 H N 1.109 120.005 119.070 -0.290 0.000 2.502 259 H HA 0.331 4.886 4.556 -0.000 0.000 0.338 259 H C -0.485 174.559 175.328 -0.473 0.000 1.155 259 H CA -0.370 55.513 56.048 -0.275 0.000 1.237 259 H CB 0.897 30.610 29.762 -0.082 0.000 1.534 259 H HN 0.430 nan 8.280 nan 0.000 0.523 260 H N 1.336 120.500 119.070 0.156 0.000 2.708 260 H HA 0.067 4.623 4.556 -0.000 0.000 0.320 260 H C -0.389 174.993 175.328 0.089 0.000 0.991 260 H CA -0.547 55.563 56.048 0.103 0.000 1.243 260 H CB 0.793 30.587 29.762 0.053 0.000 1.446 260 H HN 0.653 nan 8.280 nan 0.000 0.502 261 H N 2.607 121.735 119.070 0.097 0.000 3.138 261 H HA -0.028 4.528 4.556 -0.000 0.000 0.275 261 H C -0.212 175.112 175.328 -0.007 0.000 0.997 261 H CA 0.378 56.427 56.048 0.002 0.000 1.460 261 H CB -0.082 29.640 29.762 -0.067 0.000 1.524 261 H HN 0.496 nan 8.280 nan 0.000 0.532 262 H N 4.685 123.461 119.070 -0.490 0.000 2.489 262 H HA 0.217 4.773 4.556 -0.000 0.000 0.322 262 H C -0.641 174.449 175.328 -0.397 0.000 1.091 262 H CA -0.539 55.357 56.048 -0.254 0.000 1.291 262 H CB 0.180 29.913 29.762 -0.048 0.000 1.436 262 H HN 0.683 nan 8.280 nan 0.000 0.480 263 H N 6.584 125.500 119.070 -0.258 0.000 2.623 263 H HA 0.222 4.778 4.556 -0.000 0.000 0.299 263 H C 0.171 175.228 175.328 -0.451 0.000 1.052 263 H CA -0.346 55.514 56.048 -0.312 0.000 1.231 263 H CB 0.267 29.989 29.762 -0.067 0.000 1.389 263 H HN 0.790 nan 8.280 nan 0.000 0.469 264 H N 0.000 118.868 119.070 -0.336 0.000 2.539 264 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 264 H CA 0.000 55.891 56.048 -0.262 0.000 1.023 264 H CB 0.000 29.553 29.762 -0.347 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496