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 2du8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLSDPN NPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLRTGP DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEKKLS 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 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 R N 2.929 123.452 120.500 0.038 0.000 2.198 2 R HA 0.724 5.063 4.340 -0.002 0.000 0.339 2 R C -0.936 175.380 176.300 0.027 0.000 1.020 2 R CA -0.693 55.426 56.100 0.032 0.000 0.864 2 R CB 1.168 31.475 30.300 0.011 0.000 1.105 2 R HN 0.487 nan 8.270 nan 0.000 0.463 3 V N 4.362 124.299 119.914 0.038 0.000 2.347 3 V HA 0.262 4.381 4.120 -0.002 0.000 0.280 3 V C 0.027 176.087 176.094 -0.057 0.000 1.021 3 V CA -0.844 61.471 62.300 0.025 0.000 0.847 3 V CB 1.697 33.549 31.823 0.049 0.000 0.990 3 V HN 0.420 nan 8.190 nan 0.000 0.444 4 V N 5.916 125.756 119.914 -0.123 0.000 2.328 4 V HA 0.351 4.470 4.120 -0.002 0.000 0.278 4 V C 0.024 176.003 176.094 -0.191 0.000 1.021 4 V CA -0.538 61.609 62.300 -0.254 0.000 0.838 4 V CB 1.751 33.314 31.823 -0.433 0.000 0.999 4 V HN 0.639 nan 8.190 nan 0.000 0.447 5 V N 6.904 126.724 119.914 -0.156 0.000 2.406 5 V HA 0.412 4.531 4.120 -0.002 0.000 0.272 5 V C 0.140 176.188 176.094 -0.075 0.000 1.043 5 V CA -0.282 61.960 62.300 -0.096 0.000 0.915 5 V CB 1.300 33.077 31.823 -0.076 0.000 0.988 5 V HN 0.648 nan 8.190 nan 0.000 0.466 6 I N 4.615 125.170 120.570 -0.025 0.000 2.315 6 I HA 0.727 4.896 4.170 -0.002 0.000 0.291 6 I C 0.751 176.877 176.117 0.015 0.000 1.006 6 I CA -0.084 61.235 61.300 0.032 0.000 1.265 6 I CB 1.111 39.173 38.000 0.103 0.000 1.387 6 I HN 0.845 nan 8.210 nan 0.000 0.475 7 G N 4.287 113.062 108.800 -0.043 0.000 3.069 7 G HA2 0.147 4.105 3.960 -0.002 0.000 0.686 7 G HA3 0.147 4.105 3.960 -0.002 0.000 0.686 7 G C -0.377 174.433 174.900 -0.149 0.000 1.161 7 G CA -0.311 44.741 45.100 -0.080 0.000 0.804 7 G HN 0.951 nan 8.290 nan 0.000 0.608 8 A N 1.353 124.031 122.820 -0.237 0.000 2.637 8 A HA 0.783 5.102 4.320 -0.002 0.000 0.293 8 A C 1.330 178.875 177.584 -0.066 0.000 1.216 8 A CA 1.161 53.071 52.037 -0.211 0.000 0.956 8 A CB -0.073 18.669 19.000 -0.429 0.000 1.174 8 A HN 2.143 nan 8.150 nan 0.000 0.525 9 G N -1.544 107.242 108.800 -0.024 0.000 2.543 9 G HA2 0.354 4.312 3.960 -0.002 0.000 0.290 9 G HA3 0.354 4.312 3.960 -0.002 0.000 0.290 9 G C 1.142 176.057 174.900 0.025 0.000 1.310 9 G CA 0.310 45.426 45.100 0.027 0.000 1.025 9 G HN 0.441 nan 8.290 nan 0.000 0.502 10 V N 0.076 120.011 119.914 0.034 0.000 2.439 10 V HA -0.186 3.933 4.120 -0.002 0.000 0.253 10 V C 2.542 178.658 176.094 0.037 0.000 1.074 10 V CA 1.751 64.070 62.300 0.032 0.000 1.076 10 V CB -0.507 31.332 31.823 0.027 0.000 0.664 10 V HN 0.537 nan 8.190 nan 0.000 0.461 11 I N 0.689 121.255 120.570 -0.007 0.000 2.233 11 I HA -0.061 4.108 4.170 -0.002 0.000 0.243 11 I C 2.745 178.868 176.117 0.011 0.000 1.093 11 I CA 1.729 63.008 61.300 -0.034 0.000 1.380 11 I CB -2.180 35.736 38.000 -0.140 0.000 1.067 11 I HN 0.404 nan 8.210 nan 0.000 0.413 12 G N 1.289 110.094 108.800 0.009 0.000 2.421 12 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.216 12 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.216 12 G C 1.834 176.727 174.900 -0.012 0.000 1.171 12 G CA 0.463 45.557 45.100 -0.010 0.000 0.775 12 G HN 0.289 nan 8.290 nan 0.000 0.543 13 L N 1.243 122.470 121.223 0.006 0.000 2.095 13 L HA -0.050 4.289 4.340 -0.002 0.000 0.204 13 L C 3.373 180.291 176.870 0.080 0.000 1.080 13 L CA 1.436 56.296 54.840 0.033 0.000 0.759 13 L CB -0.553 41.533 42.059 0.045 0.000 0.914 13 L HN 0.449 nan 8.230 nan 0.000 0.439 14 S N -1.025 114.750 115.700 0.125 0.000 2.356 14 S HA -0.184 4.285 4.470 -0.002 0.000 0.223 14 S C 1.965 176.649 174.600 0.141 0.000 1.032 14 S CA 1.659 60.009 58.200 0.250 0.000 1.005 14 S CB -0.895 62.587 63.200 0.470 0.000 0.867 14 S HN 0.328 nan 8.310 nan 0.000 0.449 15 T N 3.182 117.769 114.554 0.054 0.000 2.635 15 T HA -0.064 4.285 4.350 -0.002 0.000 0.267 15 T C 2.258 176.946 174.700 -0.021 0.000 1.040 15 T CA 1.730 63.818 62.100 -0.021 0.000 1.156 15 T CB -1.166 67.684 68.868 -0.029 0.000 0.863 15 T HN 0.662 nan 8.240 nan 0.000 0.430 16 A N 1.390 124.208 122.820 -0.004 0.000 1.884 16 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 16 A C 2.289 179.896 177.584 0.039 0.000 1.197 16 A CA 1.972 54.010 52.037 0.000 0.000 0.637 16 A CB -0.999 18.006 19.000 0.008 0.000 0.827 16 A HN 0.417 nan 8.150 nan 0.000 0.450 17 L N -0.628 120.639 121.223 0.075 0.000 2.005 17 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 17 L C 2.562 179.503 176.870 0.118 0.000 1.072 17 L CA 2.342 57.245 54.840 0.106 0.000 0.744 17 L CB -1.129 41.029 42.059 0.165 0.000 0.895 17 L HN 0.501 nan 8.230 nan 0.000 0.433 18 C N -0.510 118.840 119.300 0.083 0.000 2.419 18 C HA -0.117 4.341 4.460 -0.002 0.000 0.281 18 C C 2.708 177.673 174.990 -0.041 0.000 1.336 18 C CA 0.796 59.804 59.018 -0.016 0.000 1.770 18 C CB -1.024 26.578 27.740 -0.231 0.000 1.929 18 C HN 0.608 nan 8.230 nan 0.000 0.509 19 I N -0.919 119.626 120.570 -0.041 0.000 2.277 19 I HA -0.123 4.046 4.170 -0.002 0.000 0.243 19 I C 2.724 178.836 176.117 -0.009 0.000 1.094 19 I CA 1.360 62.614 61.300 -0.077 0.000 1.393 19 I CB -0.868 36.953 38.000 -0.300 0.000 1.078 19 I HN 0.464 nan 8.210 nan 0.000 0.417 20 H N 2.039 121.077 119.070 -0.053 0.000 2.319 20 H HA -0.228 4.327 4.556 -0.002 0.000 0.299 20 H C 2.024 177.379 175.328 0.044 0.000 1.092 20 H CA 2.204 58.250 56.048 -0.003 0.000 1.302 20 H CB -0.017 29.724 29.762 -0.035 0.000 1.373 20 H HN 0.505 nan 8.280 nan 0.000 0.497 21 E N 0.418 120.743 120.200 0.209 0.000 2.267 21 E HA -0.205 4.143 4.350 -0.002 0.000 0.197 21 E C 2.316 178.999 176.600 0.138 0.000 0.998 21 E CA 1.210 57.716 56.400 0.177 0.000 0.830 21 E CB -0.224 29.569 29.700 0.155 0.000 0.751 21 E HN 0.374 nan 8.360 nan 0.000 0.491 22 R N -1.095 119.385 120.500 -0.033 0.000 2.282 22 R HA 0.051 4.389 4.340 -0.002 0.000 0.195 22 R C 0.294 176.276 176.300 -0.529 0.000 0.909 22 R CA 0.256 56.165 56.100 -0.319 0.000 1.039 22 R CB 0.445 30.433 30.300 -0.520 0.000 1.015 22 R HN 0.185 nan 8.270 nan 0.000 0.513 23 Y N -1.205 119.112 120.300 0.029 0.000 2.672 23 Y HA 0.150 4.699 4.550 -0.002 0.000 0.252 23 Y C 0.987 176.851 175.900 -0.060 0.000 1.132 23 Y CA -0.450 57.653 58.100 0.005 0.000 1.228 23 Y CB 0.200 38.720 38.460 0.099 0.000 1.310 23 Y HN 0.265 nan 8.280 nan 0.000 0.549 24 H N -2.193 116.800 119.070 -0.128 0.000 2.462 24 H HA -0.028 4.526 4.556 -0.002 0.000 0.292 24 H C 2.061 177.350 175.328 -0.065 0.000 1.049 24 H CA 1.330 57.243 56.048 -0.225 0.000 1.334 24 H CB -0.067 29.373 29.762 -0.537 0.000 1.404 24 H HN 0.107 nan 8.280 nan 0.000 0.544 25 S N 0.892 116.157 115.700 -0.726 0.000 2.446 25 S HA -0.064 4.405 4.470 -0.002 0.000 0.225 25 S C 1.621 176.125 174.600 -0.160 0.000 1.016 25 S CA 0.338 58.260 58.200 -0.463 0.000 0.943 25 S CB -0.339 62.576 63.200 -0.474 0.000 0.786 25 S HN 0.455 nan 8.310 nan 0.000 0.508 26 V N -0.736 119.139 119.914 -0.064 0.000 3.110 26 V HA 0.624 4.743 4.120 -0.002 0.000 0.368 26 V C -0.404 175.722 176.094 0.054 0.000 1.332 26 V CA -0.523 61.794 62.300 0.027 0.000 1.287 26 V CB -0.911 30.971 31.823 0.097 0.000 1.277 26 V HN 0.430 nan 8.190 nan 0.000 0.502 27 L N 0.258 121.499 121.223 0.029 0.000 2.751 27 L HA 0.340 4.679 4.340 -0.002 0.000 0.261 27 L C 0.542 177.429 176.870 0.028 0.000 0.927 27 L CA -0.153 54.711 54.840 0.040 0.000 0.968 27 L CB 2.209 44.317 42.059 0.081 0.000 1.432 27 L HN 0.084 nan 8.230 nan 0.000 0.439 28 Q N 2.807 122.621 119.800 0.024 0.000 1.969 28 Q HA 0.099 4.438 4.340 -0.002 0.000 0.198 28 Q C -1.470 174.553 176.000 0.039 0.000 0.978 28 Q CA 1.260 57.079 55.803 0.026 0.000 0.830 28 Q CB -0.395 28.355 28.738 0.020 0.000 0.896 28 Q HN 0.453 nan 8.270 nan 0.000 0.431 29 P HA 0.202 nan 4.420 nan 0.000 0.258 29 P C -1.134 176.202 177.300 0.059 0.000 1.647 29 P CA -0.169 62.959 63.100 0.048 0.000 1.099 29 P CB 0.137 31.860 31.700 0.039 0.000 1.604 30 L N 3.162 124.426 121.223 0.069 0.000 2.407 30 L HA 0.365 4.703 4.340 -0.002 0.000 0.261 30 L C -0.848 176.080 176.870 0.097 0.000 1.108 30 L CA -0.364 54.524 54.840 0.080 0.000 0.995 30 L CB -0.350 41.744 42.059 0.059 0.000 1.349 30 L HN 0.061 nan 8.230 nan 0.000 0.423 31 D N 4.942 125.398 120.400 0.094 0.000 2.411 31 D HA 0.344 4.983 4.640 -0.002 0.000 0.225 31 D C -0.191 176.170 176.300 0.101 0.000 1.156 31 D CA 0.274 54.337 54.000 0.106 0.000 0.874 31 D CB 0.704 41.559 40.800 0.093 0.000 1.034 31 D HN 0.373 nan 8.370 nan 0.000 0.502 32 I N 2.626 123.273 120.570 0.128 0.000 2.315 32 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 32 I C 0.280 176.477 176.117 0.134 0.000 1.006 32 I CA -0.653 60.710 61.300 0.104 0.000 1.265 32 I CB 0.886 38.958 38.000 0.120 0.000 1.387 32 I HN -0.003 nan 8.210 nan 0.000 0.475 33 K N 4.941 125.400 120.400 0.097 0.000 2.318 33 K HA 0.668 4.986 4.320 -0.002 0.000 0.249 33 K C -1.195 175.466 176.600 0.101 0.000 0.942 33 K CA -0.751 55.658 56.287 0.203 0.000 0.808 33 K CB 3.016 35.681 32.500 0.274 0.000 1.189 33 K HN 0.250 nan 8.250 nan 0.000 0.428 34 V N 3.384 123.419 119.914 0.201 0.000 2.370 34 V HA 0.292 4.410 4.120 -0.002 0.000 0.283 34 V C -1.137 175.196 176.094 0.397 0.000 1.023 34 V CA -0.772 61.560 62.300 0.053 0.000 0.857 34 V CB 0.451 32.042 31.823 -0.387 0.000 0.985 34 V HN 0.560 nan 8.190 nan 0.000 0.443 35 Y N 3.196 123.540 120.300 0.075 0.000 2.331 35 Y HA 0.811 5.361 4.550 -0.001 0.000 0.338 35 Y C 0.387 176.263 175.900 -0.041 0.000 0.992 35 Y CA -1.386 56.774 58.100 0.100 0.000 1.121 35 Y CB 1.741 40.236 38.460 0.058 0.000 1.184 35 Y HN 0.728 nan 8.280 nan 0.000 0.469 36 A N 2.406 125.250 122.820 0.041 0.000 2.572 36 A HA 0.464 4.783 4.320 -0.002 0.000 0.295 36 A C 0.190 177.620 177.584 -0.256 0.000 1.072 36 A CA -0.586 51.268 52.037 -0.305 0.000 0.691 36 A CB 1.383 19.850 19.000 -0.889 0.000 1.291 36 A HN 0.573 nan 8.150 nan 0.000 0.404 37 D N 0.500 120.740 120.400 -0.267 0.000 2.110 37 D HA -0.021 4.617 4.640 -0.002 0.000 0.202 37 D C 0.759 176.939 176.300 -0.199 0.000 0.975 37 D CA 1.390 55.266 54.000 -0.207 0.000 0.839 37 D CB 0.190 40.832 40.800 -0.263 0.000 0.996 37 D HN 0.618 nan 8.370 nan 0.000 0.464 38 R N -0.513 119.808 120.500 -0.299 0.000 2.562 38 R HA 0.456 4.795 4.340 -0.002 0.000 0.298 38 R C -1.076 175.043 176.300 -0.303 0.000 0.961 38 R CA -0.646 55.338 56.100 -0.192 0.000 0.881 38 R CB 0.903 31.113 30.300 -0.149 0.000 1.159 38 R HN -0.026 nan 8.270 nan 0.000 0.450 39 F N -0.035 119.919 119.950 0.007 0.000 2.535 39 F HA 0.258 4.783 4.527 -0.003 0.000 0.367 39 F C 2.299 178.126 175.800 0.045 0.000 1.096 39 F CA -0.480 57.541 58.000 0.035 0.000 1.088 39 F CB 1.270 40.309 39.000 0.064 0.000 1.387 39 F HN 0.734 nan 8.300 nan 0.000 0.494 40 T N 1.215 115.978 114.554 0.348 0.000 2.873 40 T HA -0.182 4.167 4.350 -0.002 0.000 0.258 40 T C -0.946 173.835 174.700 0.135 0.000 1.024 40 T CA 2.344 64.569 62.100 0.207 0.000 1.165 40 T CB -0.815 68.171 68.868 0.196 0.000 0.827 40 T HN 0.340 nan 8.240 nan 0.000 0.495 41 P HA 0.256 nan 4.420 nan 0.000 0.252 41 P C 0.639 177.985 177.300 0.077 0.000 1.218 41 P CA 0.494 63.646 63.100 0.087 0.000 0.807 41 P CB -0.044 31.699 31.700 0.071 0.000 1.072 42 L N -0.290 120.982 121.223 0.082 0.000 3.202 42 L HA 0.309 4.647 4.340 -0.002 0.000 0.278 42 L C 0.764 177.674 176.870 0.066 0.000 1.268 42 L CA -0.238 54.641 54.840 0.065 0.000 1.034 42 L CB 0.107 42.199 42.059 0.056 0.000 1.407 42 L HN -0.110 nan 8.230 nan 0.000 0.581 43 T N -5.664 108.937 114.554 0.078 0.000 2.948 43 T HA 0.290 4.639 4.350 -0.002 0.000 0.285 43 T C 1.159 175.934 174.700 0.125 0.000 1.019 43 T CA -0.203 61.961 62.100 0.106 0.000 1.013 43 T CB 1.712 70.630 68.868 0.083 0.000 1.117 43 T HN 0.004 nan 8.240 nan 0.000 0.533 44 T N 1.419 116.082 114.554 0.182 0.000 2.699 44 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 44 T C 2.060 176.802 174.700 0.070 0.000 1.036 44 T CA 2.225 64.399 62.100 0.123 0.000 1.147 44 T CB -0.996 67.959 68.868 0.145 0.000 0.862 44 T HN 0.832 nan 8.240 nan 0.000 0.446 45 T N 2.216 116.817 114.554 0.079 0.000 2.737 45 T HA -0.153 4.196 4.350 -0.002 0.000 0.269 45 T C 1.609 176.344 174.700 0.058 0.000 1.040 45 T CA 1.343 63.479 62.100 0.060 0.000 1.142 45 T CB -0.464 68.445 68.868 0.068 0.000 0.861 45 T HN 0.455 nan 8.240 nan 0.000 0.456 46 D N 0.712 121.151 120.400 0.065 0.000 2.218 46 D HA -0.042 4.597 4.640 -0.002 0.000 0.204 46 D C 2.016 178.342 176.300 0.043 0.000 0.976 46 D CA 0.693 54.729 54.000 0.060 0.000 0.853 46 D CB -0.076 40.763 40.800 0.065 0.000 0.939 46 D HN 0.303 nan 8.370 nan 0.000 0.481 47 V N 0.984 120.916 119.914 0.031 0.000 2.951 47 V HA 0.050 4.168 4.120 -0.002 0.000 0.255 47 V C 1.231 177.332 176.094 0.011 0.000 1.088 47 V CA 0.319 62.627 62.300 0.014 0.000 1.109 47 V CB -0.442 31.374 31.823 -0.011 0.000 0.724 47 V HN 0.090 nan 8.190 nan 0.000 0.471 48 A N 0.232 123.057 122.820 0.007 0.000 2.440 48 A HA 0.611 4.930 4.320 -0.002 0.000 0.251 48 A C 1.611 179.188 177.584 -0.012 0.000 1.089 48 A CA 0.438 52.467 52.037 -0.013 0.000 0.779 48 A CB 0.619 19.605 19.000 -0.023 0.000 1.022 48 A HN 0.422 nan 8.150 nan 0.000 0.492 49 A N 1.929 124.730 122.820 -0.031 0.000 1.933 49 A HA 0.331 4.650 4.320 -0.002 0.000 0.218 49 A C 1.902 179.453 177.584 -0.055 0.000 1.175 49 A CA 1.854 53.876 52.037 -0.025 0.000 0.628 49 A CB -0.800 18.180 19.000 -0.034 0.000 0.814 49 A HN 2.653 nan 8.150 nan 0.000 0.444 50 G N -2.483 106.262 108.800 -0.093 0.000 2.144 50 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.218 50 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.218 50 G C 0.037 174.848 174.900 -0.149 0.000 0.988 50 G CA 0.123 45.157 45.100 -0.109 0.000 0.659 50 G HN 1.065 nan 8.290 nan 0.000 0.522 51 L N 0.630 121.739 121.223 -0.190 0.000 2.410 51 L HA 0.647 4.986 4.340 -0.002 0.000 0.273 51 L C 0.461 177.242 176.870 -0.149 0.000 1.152 51 L CA -1.173 53.530 54.840 -0.229 0.000 0.855 51 L CB 0.339 42.180 42.059 -0.364 0.000 1.129 51 L HN 0.219 nan 8.230 nan 0.000 0.463 52 W N 7.171 128.331 121.300 -0.233 0.000 2.388 52 W HA 0.460 5.119 4.660 -0.002 0.000 0.308 52 W C -0.358 176.016 176.519 -0.243 0.000 1.263 52 W CA 0.007 57.264 57.345 -0.146 0.000 1.286 52 W CB 0.148 29.607 29.460 -0.001 0.000 1.294 52 W HN 0.653 nan 8.180 nan 0.000 0.493 53 Q N 7.178 126.546 119.800 -0.720 0.000 2.613 53 Q HA 0.154 4.493 4.340 -0.002 0.000 0.231 53 Q C -2.605 172.846 176.000 -0.914 0.000 0.879 53 Q CA -1.359 53.875 55.803 -0.949 0.000 1.083 53 Q CB 1.566 30.014 28.738 -0.484 0.000 1.588 53 Q HN 0.159 nan 8.270 nan 0.000 0.500 54 P HA 0.110 nan 4.420 nan 0.000 0.274 54 P C -0.829 176.331 177.300 -0.233 0.000 1.256 54 P CA -0.261 62.367 63.100 -0.787 0.000 0.795 54 P CB 0.347 31.596 31.700 -0.752 0.000 1.038 55 Y N -0.092 120.081 120.300 -0.213 0.000 2.709 55 Y HA -0.099 4.449 4.550 -0.002 0.000 0.348 55 Y C 1.873 177.886 175.900 0.188 0.000 1.267 55 Y CA -0.106 57.980 58.100 -0.023 0.000 1.486 55 Y CB -0.430 37.982 38.460 -0.080 0.000 1.356 55 Y HN 0.241 nan 8.280 nan 0.000 0.639 56 L N 0.916 122.341 121.223 0.337 0.000 2.056 56 L HA -0.068 4.271 4.340 -0.002 0.000 0.207 56 L C 0.929 177.893 176.870 0.157 0.000 1.078 56 L CA 1.580 56.612 54.840 0.321 0.000 0.749 56 L CB -0.957 41.214 42.059 0.187 0.000 0.901 56 L HN 0.709 nan 8.230 nan 0.000 0.433 57 S N -0.602 115.153 115.700 0.092 0.000 2.541 57 S HA 0.221 4.689 4.470 -0.002 0.000 0.283 57 S C -0.343 174.277 174.600 0.033 0.000 1.196 57 S CA -1.000 57.216 58.200 0.026 0.000 1.062 57 S CB 1.202 64.399 63.200 -0.005 0.000 1.009 57 S HN 0.136 nan 8.310 nan 0.000 0.502 58 D N 3.443 123.832 120.400 -0.018 0.000 2.548 58 D HA 0.194 4.833 4.640 -0.002 0.000 0.231 58 D C -1.862 174.430 176.300 -0.013 0.000 1.142 58 D CA 0.042 54.024 54.000 -0.031 0.000 0.866 58 D CB -0.015 40.749 40.800 -0.060 0.000 1.190 58 D HN 0.482 nan 8.370 nan 0.000 0.469 59 P HA 0.095 nan 4.420 nan 0.000 0.285 59 P C 0.282 177.566 177.300 -0.027 0.000 1.259 59 P CA -0.551 62.538 63.100 -0.019 0.000 0.794 59 P CB 0.842 32.504 31.700 -0.065 0.000 0.940 60 N N 1.971 120.670 118.700 -0.002 0.000 2.651 60 N HA -0.151 4.587 4.740 -0.002 0.000 0.193 60 N C -0.148 175.341 175.510 -0.036 0.000 1.149 60 N CA 0.565 53.607 53.050 -0.013 0.000 0.933 60 N CB -0.103 38.388 38.487 0.007 0.000 0.974 60 N HN 0.381 nan 8.380 nan 0.000 0.448 61 N N 0.289 118.954 118.700 -0.058 0.000 2.623 61 N HA 0.238 4.977 4.740 -0.002 0.000 0.256 61 N C -2.118 173.286 175.510 -0.177 0.000 1.045 61 N CA -2.012 50.972 53.050 -0.110 0.000 0.863 61 N CB 1.607 40.033 38.487 -0.102 0.000 1.182 61 N HN -0.093 nan 8.380 nan 0.000 0.523 62 P HA -0.135 nan 4.420 nan 0.000 0.228 62 P C 0.617 177.742 177.300 -0.291 0.000 1.151 62 P CA 1.000 63.989 63.100 -0.185 0.000 0.770 62 P CB 0.519 32.137 31.700 -0.137 0.000 0.786 63 Q N 0.145 119.675 119.800 -0.449 0.000 2.226 63 Q HA -0.155 4.183 4.340 -0.002 0.000 0.204 63 Q C 2.102 177.455 176.000 -1.078 0.000 0.975 63 Q CA 1.125 56.443 55.803 -0.809 0.000 0.866 63 Q CB -0.308 27.765 28.738 -1.108 0.000 0.915 63 Q HN 0.474 nan 8.270 nan 0.000 0.440 64 E N 0.592 120.375 120.200 -0.694 0.000 2.077 64 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 64 E C 2.050 178.593 176.600 -0.095 0.000 0.989 64 E CA 0.846 57.084 56.400 -0.270 0.000 0.800 64 E CB -0.145 29.508 29.700 -0.078 0.000 0.746 64 E HN 0.364 nan 8.360 nan 0.000 0.452 65 A N 1.926 124.669 122.820 -0.129 0.000 1.892 65 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 65 A C 1.884 179.483 177.584 0.025 0.000 1.188 65 A CA 1.931 53.948 52.037 -0.033 0.000 0.631 65 A CB -0.448 18.517 19.000 -0.058 0.000 0.822 65 A HN 0.152 nan 8.150 nan 0.000 0.447 66 D N -1.507 118.858 120.400 -0.058 0.000 2.123 66 D HA -0.140 4.499 4.640 -0.002 0.000 0.200 66 D C 1.764 178.188 176.300 0.206 0.000 0.976 66 D CA 0.987 55.004 54.000 0.028 0.000 0.831 66 D CB -0.254 40.519 40.800 -0.044 0.000 0.974 66 D HN 0.661 nan 8.370 nan 0.000 0.469 67 W N 1.563 122.915 121.300 0.087 0.000 2.350 67 W HA -0.064 4.594 4.660 -0.002 0.000 0.289 67 W C 2.554 179.179 176.519 0.176 0.000 1.215 67 W CA 0.380 57.787 57.345 0.104 0.000 1.236 67 W CB -1.191 28.323 29.460 0.090 0.000 1.130 67 W HN -0.068 nan 8.180 nan 0.000 0.541 68 S N -0.453 115.496 115.700 0.415 0.000 2.395 68 S HA -0.185 4.283 4.470 -0.002 0.000 0.225 68 S C 1.734 176.719 174.600 0.642 0.000 1.027 68 S CA 1.487 59.972 58.200 0.476 0.000 0.965 68 S CB -0.278 63.078 63.200 0.260 0.000 0.812 68 S HN 0.245 nan 8.310 nan 0.000 0.482 69 Q N 1.876 121.933 119.800 0.427 0.000 2.050 69 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 69 Q C 1.982 178.154 176.000 0.287 0.000 0.980 69 Q CA 1.730 57.712 55.803 0.299 0.000 0.840 69 Q CB -0.427 28.417 28.738 0.177 0.000 0.898 69 Q HN 0.561 nan 8.270 nan 0.000 0.424 70 Q N -0.810 119.169 119.800 0.298 0.000 2.124 70 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 70 Q C 2.089 178.312 176.000 0.373 0.000 0.977 70 Q CA 1.874 57.855 55.803 0.297 0.000 0.850 70 Q CB -0.135 28.770 28.738 0.279 0.000 0.901 70 Q HN 0.417 nan 8.270 nan 0.000 0.429 71 T N 0.706 115.504 114.554 0.407 0.000 2.708 71 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 71 T C 1.355 176.205 174.700 0.250 0.000 1.037 71 T CA 1.093 63.429 62.100 0.394 0.000 1.146 71 T CB -0.387 68.729 68.868 0.412 0.000 0.865 71 T HN 0.251 nan 8.240 nan 0.000 0.435 72 F N 2.185 122.132 119.950 -0.004 0.000 2.134 72 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 72 F C 2.007 177.650 175.800 -0.262 0.000 1.097 72 F CA 1.370 59.101 58.000 -0.449 0.000 1.264 72 F CB -0.140 38.305 39.000 -0.924 0.000 1.001 72 F HN 0.072 nan 8.300 nan 0.000 0.479 73 D N -1.183 119.268 120.400 0.085 0.000 2.183 73 D HA -0.195 4.443 4.640 -0.002 0.000 0.203 73 D C 1.870 178.121 176.300 -0.081 0.000 0.969 73 D CA 1.064 55.076 54.000 0.020 0.000 0.842 73 D CB -0.605 40.252 40.800 0.096 0.000 0.957 73 D HN 0.394 nan 8.370 nan 0.000 0.484 74 Y N 1.731 121.933 120.300 -0.163 0.000 2.114 74 Y HA -0.139 4.410 4.550 -0.002 0.000 0.284 74 Y C 2.152 177.832 175.900 -0.367 0.000 1.143 74 Y CA 1.351 59.281 58.100 -0.283 0.000 1.135 74 Y CB -0.528 37.714 38.460 -0.363 0.000 0.980 74 Y HN -0.129 nan 8.280 nan 0.000 0.499 75 L N -0.615 120.322 121.223 -0.476 0.000 2.093 75 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 75 L C 2.407 178.965 176.870 -0.519 0.000 1.085 75 L CA 0.992 55.502 54.840 -0.550 0.000 0.755 75 L CB -0.755 41.037 42.059 -0.445 0.000 0.904 75 L HN 0.320 nan 8.230 nan 0.000 0.435 76 L N 0.280 121.163 121.223 -0.568 0.000 2.046 76 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 76 L C 2.687 179.339 176.870 -0.363 0.000 1.077 76 L CA 2.180 56.721 54.840 -0.499 0.000 0.747 76 L CB -0.599 41.155 42.059 -0.509 0.000 0.896 76 L HN 0.341 nan 8.230 nan 0.000 0.432 77 S N -2.836 112.634 115.700 -0.384 0.000 2.603 77 S HA -0.122 4.347 4.470 -0.002 0.000 0.229 77 S C 1.441 175.794 174.600 -0.411 0.000 0.972 77 S CA 0.865 58.843 58.200 -0.369 0.000 0.935 77 S CB -0.936 62.042 63.200 -0.370 0.000 0.769 77 S HN 0.722 nan 8.310 nan 0.000 0.536 78 H N -0.856 118.008 119.070 -0.343 0.000 2.652 78 H HA 0.374 4.929 4.556 -0.002 0.000 0.274 78 H C 1.774 176.962 175.328 -0.232 0.000 1.021 78 H CA 0.136 55.989 56.048 -0.325 0.000 1.187 78 H CB 0.669 30.123 29.762 -0.513 0.000 1.505 78 H HN 0.292 nan 8.280 nan 0.000 0.530 79 V N 0.439 120.294 119.914 -0.098 0.000 2.594 79 V HA -0.233 3.886 4.120 -0.002 0.000 0.253 79 V C 1.144 177.341 176.094 0.171 0.000 1.069 79 V CA 1.973 64.266 62.300 -0.012 0.000 1.082 79 V CB -0.284 31.517 31.823 -0.036 0.000 0.680 79 V HN 0.622 nan 8.190 nan 0.000 0.469 80 H N -0.703 118.323 119.070 -0.073 0.000 2.505 80 H HA 0.270 4.824 4.556 -0.002 0.000 0.286 80 H C 1.105 176.411 175.328 -0.037 0.000 1.072 80 H CA 0.168 56.188 56.048 -0.047 0.000 1.141 80 H CB 0.349 30.087 29.762 -0.040 0.000 1.550 80 H HN 0.583 nan 8.280 nan 0.000 0.547 81 S N 1.263 116.997 115.700 0.057 0.000 2.645 81 S HA 0.114 4.582 4.470 -0.002 0.000 0.266 81 S C -1.201 173.388 174.600 -0.018 0.000 1.258 81 S CA -1.187 57.024 58.200 0.018 0.000 0.990 81 S CB 1.487 64.692 63.200 0.008 0.000 0.967 81 S HN 0.089 nan 8.310 nan 0.000 0.556 82 P HA 0.058 nan 4.420 nan 0.000 0.233 82 P C 0.117 177.404 177.300 -0.021 0.000 1.167 82 P CA 0.702 63.792 63.100 -0.017 0.000 0.770 82 P CB -0.296 31.403 31.700 -0.001 0.000 0.837 83 N N 0.449 119.123 118.700 -0.044 0.000 2.463 83 N HA 0.043 4.782 4.740 -0.002 0.000 0.181 83 N C 1.810 177.229 175.510 -0.152 0.000 1.078 83 N CA 0.794 53.801 53.050 -0.071 0.000 0.902 83 N CB -0.722 37.701 38.487 -0.107 0.000 0.970 83 N HN 0.075 nan 8.380 nan 0.000 0.451 84 A N 1.172 123.915 122.820 -0.129 0.000 1.892 84 A HA -0.258 4.060 4.320 -0.002 0.000 0.218 84 A C 2.116 179.655 177.584 -0.075 0.000 1.188 84 A CA 1.746 53.709 52.037 -0.124 0.000 0.631 84 A CB -0.615 18.345 19.000 -0.067 0.000 0.822 84 A HN 0.440 nan 8.150 nan 0.000 0.447 85 E N -0.282 119.894 120.200 -0.041 0.000 2.077 85 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 85 E C 1.797 178.399 176.600 0.004 0.000 0.989 85 E CA 1.272 57.665 56.400 -0.011 0.000 0.800 85 E CB -0.171 29.520 29.700 -0.015 0.000 0.746 85 E HN 0.589 nan 8.360 nan 0.000 0.452 86 N N 0.281 118.983 118.700 0.002 0.000 2.120 86 N HA -0.149 4.589 4.740 -0.002 0.000 0.188 86 N C 1.799 177.334 175.510 0.041 0.000 1.024 86 N CA 0.977 54.067 53.050 0.067 0.000 0.852 86 N CB -0.172 38.414 38.487 0.166 0.000 1.003 86 N HN 0.174 nan 8.380 nan 0.000 0.424 87 L N -0.077 121.052 121.223 -0.157 0.000 2.291 87 L HA 0.125 4.464 4.340 -0.002 0.000 0.214 87 L C 1.311 178.178 176.870 -0.004 0.000 1.120 87 L CA 0.758 55.499 54.840 -0.165 0.000 0.799 87 L CB -0.674 41.117 42.059 -0.446 0.000 0.925 87 L HN 0.259 nan 8.230 nan 0.000 0.446 88 G N 0.235 109.039 108.800 0.006 0.000 2.248 88 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.263 88 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.263 88 G C -0.077 174.848 174.900 0.042 0.000 1.082 88 G CA 0.103 45.250 45.100 0.077 0.000 0.863 88 G HN 0.228 nan 8.290 nan 0.000 0.495 89 L N 0.210 121.427 121.223 -0.010 0.000 2.317 89 L HA 0.935 5.273 4.340 -0.002 0.000 0.281 89 L C 0.191 177.095 176.870 0.055 0.000 1.024 89 L CA -1.268 53.496 54.840 -0.128 0.000 0.810 89 L CB 1.122 43.051 42.059 -0.217 0.000 1.240 89 L HN 0.485 nan 8.230 nan 0.000 0.427 90 F N 2.455 122.340 119.950 -0.108 0.000 2.744 90 F HA 0.446 4.971 4.527 -0.002 0.000 0.311 90 F C -2.008 173.758 175.800 -0.057 0.000 1.144 90 F CA -1.172 56.785 58.000 -0.071 0.000 0.938 90 F CB 0.880 39.848 39.000 -0.053 0.000 1.292 90 F HN 0.126 nan 8.300 nan 0.000 0.444 91 L N 3.164 124.489 121.223 0.169 0.000 2.326 91 L HA 0.616 4.954 4.340 -0.002 0.000 0.278 91 L C -0.576 176.410 176.870 0.193 0.000 1.092 91 L CA -0.747 54.145 54.840 0.088 0.000 0.810 91 L CB 1.560 43.675 42.059 0.095 0.000 1.153 91 L HN 0.754 nan 8.230 nan 0.000 0.439 92 I N 1.760 122.409 120.570 0.131 0.000 2.656 92 I HA 0.304 4.472 4.170 -0.002 0.000 0.292 92 I C -0.492 175.730 176.117 0.176 0.000 1.144 92 I CA -0.030 61.385 61.300 0.192 0.000 1.038 92 I CB 2.193 40.360 38.000 0.279 0.000 1.244 92 I HN 0.534 nan 8.210 nan 0.000 0.420 93 S N 3.720 119.417 115.700 -0.004 0.000 2.713 93 S HA 0.994 5.463 4.470 -0.002 0.000 0.283 93 S C -0.061 173.942 174.600 -0.995 0.000 1.161 93 S CA -0.208 57.783 58.200 -0.349 0.000 0.999 93 S CB 1.786 64.850 63.200 -0.226 0.000 1.039 93 S HN 0.989 nan 8.310 nan 0.000 0.548 94 G N -0.101 107.528 108.800 -1.951 0.000 2.340 94 G HA2 0.472 4.430 3.960 -0.002 0.000 0.299 94 G HA3 0.472 4.430 3.960 -0.002 0.000 0.299 94 G C -2.472 171.433 174.900 -1.658 0.000 1.291 94 G CA -0.773 42.984 45.100 -2.239 0.000 0.841 94 G HN 0.486 nan 8.290 nan 0.000 0.500 95 Y N 0.442 120.369 120.300 -0.623 0.000 2.377 95 Y HA 0.555 5.103 4.550 -0.002 0.000 0.339 95 Y C 0.425 176.303 175.900 -0.036 0.000 1.011 95 Y CA -1.013 56.982 58.100 -0.174 0.000 1.093 95 Y CB 1.993 40.363 38.460 -0.150 0.000 1.201 95 Y HN 0.255 nan 8.280 nan 0.000 0.455 96 N N 4.220 123.023 118.700 0.171 0.000 2.476 96 N HA 0.414 5.152 4.740 -0.002 0.000 0.257 96 N C -1.447 173.761 175.510 -0.503 0.000 0.970 96 N CA -0.371 52.637 53.050 -0.070 0.000 0.938 96 N CB 1.456 40.013 38.487 0.117 0.000 1.144 96 N HN 0.533 nan 8.380 nan 0.000 0.500 97 L N 2.987 123.767 121.223 -0.737 0.000 2.309 97 L HA 0.617 4.955 4.340 -0.002 0.000 0.282 97 L C -0.611 175.714 176.870 -0.908 0.000 1.036 97 L CA -0.633 53.725 54.840 -0.803 0.000 0.806 97 L CB 0.632 41.994 42.059 -1.161 0.000 1.220 97 L HN 0.308 nan 8.230 nan 0.000 0.429 98 F N -0.279 119.620 119.950 -0.086 0.000 2.620 98 F HA 0.455 4.980 4.527 -0.002 0.000 0.320 98 F C 1.129 176.970 175.800 0.070 0.000 1.069 98 F CA -0.810 57.204 58.000 0.023 0.000 0.953 98 F CB 1.174 40.199 39.000 0.042 0.000 1.322 98 F HN 0.384 nan 8.300 nan 0.000 0.479 99 H N -0.378 118.943 119.070 0.418 0.000 2.273 99 H HA 0.121 4.676 4.556 -0.002 0.000 0.311 99 H C 0.199 175.650 175.328 0.205 0.000 1.057 99 H CA 0.919 57.102 56.048 0.225 0.000 1.360 99 H CB 0.154 29.976 29.762 0.100 0.000 1.414 99 H HN 0.424 nan 8.280 nan 0.000 0.516 100 E N 0.805 121.175 120.200 0.284 0.000 2.322 100 E HA 0.439 4.787 4.350 -0.002 0.000 0.257 100 E C 0.064 176.660 176.600 -0.007 0.000 1.155 100 E CA -0.676 55.789 56.400 0.107 0.000 0.936 100 E CB 0.881 30.612 29.700 0.052 0.000 1.130 100 E HN 0.278 nan 8.360 nan 0.000 0.465 101 A N 0.855 123.528 122.820 -0.245 0.000 2.483 101 A HA 0.338 4.657 4.320 -0.002 0.000 0.238 101 A C -0.048 177.370 177.584 -0.277 0.000 1.070 101 A CA 0.102 51.797 52.037 -0.570 0.000 0.770 101 A CB -0.026 18.626 19.000 -0.580 0.000 1.008 101 A HN 0.444 nan 8.150 nan 0.000 0.497 102 I N 2.021 122.458 120.570 -0.222 0.000 2.802 102 I HA 0.612 4.781 4.170 -0.002 0.000 0.298 102 I C -2.453 173.680 176.117 0.026 0.000 1.176 102 I CA -1.991 59.224 61.300 -0.142 0.000 1.025 102 I CB 2.444 40.200 38.000 -0.407 0.000 1.243 102 I HN 0.551 nan 8.210 nan 0.000 0.424 103 P HA 0.249 nan 4.420 nan 0.000 0.274 103 P C -1.148 176.147 177.300 -0.009 0.000 1.231 103 P CA -0.072 63.027 63.100 -0.002 0.000 0.790 103 P CB 0.327 31.988 31.700 -0.064 0.000 0.951 104 D N 2.472 122.796 120.400 -0.127 0.000 2.478 104 D HA 0.071 4.710 4.640 -0.002 0.000 0.234 104 D C -1.691 174.234 176.300 -0.626 0.000 1.154 104 D CA -0.044 53.670 54.000 -0.477 0.000 0.874 104 D CB -0.631 39.874 40.800 -0.491 0.000 1.198 104 D HN 0.337 nan 8.370 nan 0.000 0.455 105 P HA 0.090 nan 4.420 nan 0.000 0.278 105 P C 0.341 177.081 177.300 -0.933 0.000 1.266 105 P CA -0.482 61.983 63.100 -1.058 0.000 0.807 105 P CB 1.063 31.598 31.700 -1.943 0.000 1.094 106 S N 0.074 115.386 115.700 -0.647 0.000 2.382 106 S HA -0.119 4.349 4.470 -0.002 0.000 0.228 106 S C 1.441 175.842 174.600 -0.332 0.000 1.027 106 S CA 0.620 58.589 58.200 -0.384 0.000 0.991 106 S CB -1.254 61.836 63.200 -0.184 0.000 0.823 106 S HN 0.714 nan 8.310 nan 0.000 0.469 107 W N 3.139 124.300 121.300 -0.232 0.000 3.466 107 W HA 0.332 4.991 4.660 -0.002 0.000 0.323 107 W C 1.093 177.406 176.519 -0.343 0.000 1.264 107 W CA 0.095 57.332 57.345 -0.180 0.000 1.750 107 W CB -0.741 28.713 29.460 -0.009 0.000 1.040 107 W HN 0.530 nan 8.180 nan 0.000 0.742 108 K N 0.802 120.810 120.400 -0.654 0.000 2.365 108 K HA -0.128 4.191 4.320 -0.002 0.000 0.199 108 K C 0.710 177.017 176.600 -0.488 0.000 1.045 108 K CA 1.514 57.229 56.287 -0.953 0.000 0.962 108 K CB -0.202 31.421 32.500 -1.462 0.000 0.759 108 K HN -0.083 nan 8.250 nan 0.000 0.469 109 D N 0.433 120.659 120.400 -0.290 0.000 2.407 109 D HA 0.023 4.662 4.640 -0.002 0.000 0.208 109 D C 0.964 177.165 176.300 -0.164 0.000 1.083 109 D CA 0.385 54.277 54.000 -0.180 0.000 0.844 109 D CB 0.718 41.431 40.800 -0.144 0.000 0.967 109 D HN 0.220 nan 8.370 nan 0.000 0.506 110 T N 1.104 115.538 114.554 -0.199 0.000 2.732 110 T HA -0.042 4.306 4.350 -0.002 0.000 0.261 110 T C 1.569 175.813 174.700 -0.760 0.000 1.040 110 T CA 0.757 62.619 62.100 -0.397 0.000 1.145 110 T CB -0.162 68.492 68.868 -0.357 0.000 0.866 110 T HN 0.078 nan 8.240 nan 0.000 0.427 111 V N 0.722 120.276 119.914 -0.600 0.000 3.843 111 V HA 0.278 4.397 4.120 -0.002 0.000 0.289 111 V C 0.105 176.162 176.094 -0.061 0.000 1.065 111 V CA -0.990 61.049 62.300 -0.435 0.000 1.079 111 V CB -0.206 31.663 31.823 0.076 0.000 1.192 111 V HN 0.100 nan 8.190 nan 0.000 0.464 112 L N 1.823 123.143 121.223 0.162 0.000 2.295 112 L HA 0.609 4.948 4.340 -0.002 0.000 0.285 112 L C 1.246 178.253 176.870 0.228 0.000 1.035 112 L CA 0.771 55.718 54.840 0.178 0.000 0.806 112 L CB -0.256 41.916 42.059 0.188 0.000 1.214 112 L HN 1.249 nan 8.230 nan 0.000 0.426 113 G N 3.021 111.934 108.800 0.188 0.000 2.379 113 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.297 113 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.297 113 G C 0.161 175.219 174.900 0.262 0.000 1.004 113 G CA 0.220 45.441 45.100 0.201 0.000 0.921 113 G HN 0.575 nan 8.290 nan 0.000 0.511 114 F N 1.241 121.266 119.950 0.125 0.000 2.602 114 F HA 0.500 5.025 4.527 -0.002 0.000 0.385 114 F C 0.756 176.605 175.800 0.083 0.000 1.063 114 F CA 0.018 58.081 58.000 0.104 0.000 1.233 114 F CB 0.497 39.450 39.000 -0.080 0.000 1.067 114 F HN 0.573 nan 8.300 nan 0.000 0.564 115 R N 3.793 123.990 120.500 -0.505 0.000 2.762 115 R HA 0.506 4.845 4.340 -0.002 0.000 0.271 115 R C -1.739 174.351 176.300 -0.351 0.000 1.038 115 R CA -1.306 54.615 56.100 -0.299 0.000 0.906 115 R CB 0.149 30.432 30.300 -0.029 0.000 1.259 115 R HN 0.276 nan 8.270 nan 0.000 0.457 116 K N 0.876 121.216 120.400 -0.099 0.000 2.143 116 K HA 0.395 4.714 4.320 -0.002 0.000 0.272 116 K C -0.043 176.571 176.600 0.023 0.000 1.001 116 K CA -0.574 55.709 56.287 -0.008 0.000 0.915 116 K CB 0.979 33.527 32.500 0.081 0.000 1.047 116 K HN 0.520 nan 8.250 nan 0.000 0.458 117 L N 2.716 123.959 121.223 0.034 0.000 2.513 117 L HA -0.006 4.332 4.340 -0.002 0.000 0.272 117 L C 1.184 178.094 176.870 0.067 0.000 1.187 117 L CA 0.061 54.949 54.840 0.080 0.000 0.895 117 L CB -0.092 42.043 42.059 0.126 0.000 1.147 117 L HN 0.719 nan 8.230 nan 0.000 0.483 118 T N 0.699 115.281 114.554 0.046 0.000 2.868 118 T HA 0.201 4.549 4.350 -0.002 0.000 0.292 118 T C -1.498 173.232 174.700 0.049 0.000 1.028 118 T CA -1.701 60.423 62.100 0.039 0.000 1.059 118 T CB 1.104 69.975 68.868 0.004 0.000 0.991 118 T HN 0.396 nan 8.240 nan 0.000 0.531 119 P HA -0.195 nan 4.420 nan 0.000 0.217 119 P C 1.686 178.999 177.300 0.023 0.000 1.158 119 P CA 1.213 64.342 63.100 0.047 0.000 0.887 119 P CB 0.032 31.755 31.700 0.038 0.000 0.792 120 R N 0.062 120.562 120.500 0.001 0.000 2.105 120 R HA -0.136 4.203 4.340 -0.002 0.000 0.239 120 R C 2.287 178.557 176.300 -0.049 0.000 1.135 120 R CA 1.391 57.475 56.100 -0.025 0.000 0.967 120 R CB -0.605 29.675 30.300 -0.032 0.000 0.861 120 R HN 0.418 nan 8.270 nan 0.000 0.442 121 E N 0.271 120.455 120.200 -0.028 0.000 2.072 121 E HA -0.076 4.273 4.350 -0.002 0.000 0.190 121 E C 2.092 178.667 176.600 -0.042 0.000 0.982 121 E CA 0.633 57.011 56.400 -0.037 0.000 0.803 121 E CB -0.043 29.694 29.700 0.062 0.000 0.755 121 E HN 0.207 nan 8.360 nan 0.000 0.453 122 L N 1.336 122.592 121.223 0.055 0.000 2.265 122 L HA -0.187 4.151 4.340 -0.002 0.000 0.215 122 L C 1.641 178.549 176.870 0.064 0.000 1.117 122 L CA 0.659 55.575 54.840 0.126 0.000 0.782 122 L CB -0.229 41.917 42.059 0.146 0.000 0.914 122 L HN 0.106 nan 8.230 nan 0.000 0.441 123 D N -0.162 120.227 120.400 -0.019 0.000 2.219 123 D HA -0.154 4.485 4.640 -0.002 0.000 0.205 123 D C 2.220 178.434 176.300 -0.144 0.000 0.970 123 D CA 1.094 55.065 54.000 -0.049 0.000 0.851 123 D CB -0.013 40.758 40.800 -0.047 0.000 0.943 123 D HN 0.393 nan 8.370 nan 0.000 0.488 124 M N -0.389 119.015 119.600 -0.326 0.000 2.446 124 M HA -0.078 4.400 4.480 -0.002 0.000 0.263 124 M C -0.179 175.678 176.300 -0.738 0.000 1.066 124 M CA 0.852 55.782 55.300 -0.617 0.000 1.087 124 M CB 0.050 32.056 32.600 -0.989 0.000 1.406 124 M HN -0.149 nan 8.290 nan 0.000 0.459 125 F N -0.743 119.179 119.950 -0.047 0.000 2.532 125 F HA 0.345 4.871 4.527 -0.002 0.000 0.365 125 F C -1.956 173.891 175.800 0.079 0.000 1.112 125 F CA -2.730 55.282 58.000 0.021 0.000 1.082 125 F CB 0.267 39.270 39.000 0.004 0.000 1.319 125 F HN -0.185 nan 8.300 nan 0.000 0.457 126 P HA -0.094 nan 4.420 nan 0.000 0.217 126 P C 0.472 177.828 177.300 0.093 0.000 1.150 126 P CA 1.311 64.478 63.100 0.112 0.000 0.832 126 P CB 0.295 32.035 31.700 0.065 0.000 0.787 127 D N -2.702 117.744 120.400 0.077 0.000 2.363 127 D HA -0.005 4.634 4.640 -0.002 0.000 0.226 127 D C -0.161 175.803 176.300 -0.559 0.000 1.020 127 D CA 0.746 54.624 54.000 -0.204 0.000 0.892 127 D CB -0.426 40.187 40.800 -0.312 0.000 0.900 127 D HN 0.278 nan 8.370 nan 0.000 0.531 128 Y N -1.740 118.609 120.300 0.081 0.000 2.512 128 Y HA 0.580 5.129 4.550 -0.002 0.000 0.348 128 Y C 1.162 177.125 175.900 0.106 0.000 0.990 128 Y CA -1.201 56.917 58.100 0.030 0.000 1.033 128 Y CB 2.482 40.883 38.460 -0.099 0.000 1.259 128 Y HN -0.193 nan 8.280 nan 0.000 0.461 129 G N -0.073 108.892 108.800 0.274 0.000 3.342 129 G HA2 0.129 4.087 3.960 -0.002 0.000 0.252 129 G HA3 0.129 4.087 3.960 -0.002 0.000 0.252 129 G C -1.255 173.854 174.900 0.347 0.000 1.011 129 G CA 0.245 45.496 45.100 0.252 0.000 0.869 129 G HN 0.444 nan 8.290 nan 0.000 0.514 130 Y N -0.138 120.279 120.300 0.194 0.000 2.588 130 Y HA 0.642 5.191 4.550 -0.002 0.000 0.343 130 Y C 0.034 176.078 175.900 0.239 0.000 1.065 130 Y CA -0.391 57.824 58.100 0.191 0.000 1.038 130 Y CB 2.109 40.660 38.460 0.152 0.000 1.297 130 Y HN 0.364 nan 8.280 nan 0.000 0.467 131 G N 1.175 109.694 108.800 -0.469 0.000 2.328 131 G HA2 0.344 4.302 3.960 -0.002 0.000 0.295 131 G HA3 0.344 4.302 3.960 -0.002 0.000 0.295 131 G C -2.352 172.377 174.900 -0.284 0.000 1.413 131 G CA -1.001 43.917 45.100 -0.303 0.000 0.817 131 G HN 0.484 nan 8.290 nan 0.000 0.546 132 W N -0.892 120.445 121.300 0.062 0.000 2.762 132 W HA 0.816 5.475 4.660 -0.002 0.000 0.355 132 W C -1.039 175.534 176.519 0.090 0.000 1.124 132 W CA -1.716 55.591 57.345 -0.063 0.000 1.141 132 W CB 1.513 30.921 29.460 -0.086 0.000 1.432 132 W HN 0.490 nan 8.180 nan 0.000 0.586 133 F N 2.725 122.715 119.950 0.068 0.000 2.569 133 F HA 0.497 5.023 4.527 -0.002 0.000 0.312 133 F C -0.199 175.661 175.800 0.101 0.000 1.109 133 F CA -0.305 57.680 58.000 -0.024 0.000 0.919 133 F CB 1.187 40.087 39.000 -0.166 0.000 1.211 133 F HN 0.415 nan 8.300 nan 0.000 0.446 134 H N 1.240 120.011 119.070 -0.498 0.000 2.883 134 H HA 0.425 4.979 4.556 -0.002 0.000 0.277 134 H C -1.864 173.355 175.328 -0.181 0.000 1.451 134 H CA -1.046 54.937 56.048 -0.108 0.000 1.157 134 H CB 1.291 31.206 29.762 0.254 0.000 1.851 134 H HN 0.393 nan 8.280 nan 0.000 0.566 135 T N 1.215 115.851 114.554 0.136 0.000 2.786 135 T HA 0.443 4.791 4.350 -0.002 0.000 0.283 135 T C -0.080 174.805 174.700 0.309 0.000 0.992 135 T CA -0.326 61.850 62.100 0.127 0.000 0.954 135 T CB 1.498 70.458 68.868 0.154 0.000 0.934 135 T HN 0.618 nan 8.240 nan 0.000 0.440 136 S N 2.849 118.718 115.700 0.283 0.000 2.788 136 S HA 0.869 5.338 4.470 -0.002 0.000 0.291 136 S C -1.210 173.454 174.600 0.107 0.000 1.061 136 S CA -0.695 57.703 58.200 0.331 0.000 0.923 136 S CB 0.572 63.946 63.200 0.289 0.000 1.339 136 S HN 0.550 nan 8.310 nan 0.000 0.591 137 L N 1.259 122.482 121.223 0.000 0.000 2.371 137 L HA 0.643 4.982 4.340 -0.002 0.000 0.262 137 L C -1.114 175.595 176.870 -0.269 0.000 1.006 137 L CA -0.621 54.080 54.840 -0.231 0.000 0.818 137 L CB 1.909 43.726 42.059 -0.403 0.000 1.354 137 L HN 0.539 nan 8.230 nan 0.000 0.415 138 I N 2.745 122.985 120.570 -0.550 0.000 2.433 138 I HA 0.353 4.521 4.170 -0.002 0.000 0.292 138 I C -1.137 174.663 176.117 -0.528 0.000 1.001 138 I CA -0.629 60.313 61.300 -0.596 0.000 1.119 138 I CB 2.322 39.779 38.000 -0.905 0.000 1.289 138 I HN 0.307 nan 8.210 nan 0.000 0.438 139 L N 6.823 127.856 121.223 -0.317 0.000 2.401 139 L HA 0.360 4.699 4.340 -0.002 0.000 0.263 139 L C -0.316 176.461 176.870 -0.155 0.000 1.004 139 L CA -0.113 54.561 54.840 -0.277 0.000 0.881 139 L CB 0.888 42.735 42.059 -0.354 0.000 1.219 139 L HN 0.465 nan 8.230 nan 0.000 0.441 140 E N 2.906 123.068 120.200 -0.063 0.000 2.265 140 E HA 0.131 4.480 4.350 -0.002 0.000 0.272 140 E C 1.028 177.670 176.600 0.070 0.000 1.067 140 E CA 0.447 56.860 56.400 0.022 0.000 0.900 140 E CB 1.032 30.783 29.700 0.085 0.000 1.017 140 E HN 0.838 nan 8.360 nan 0.000 0.431 141 G N 3.991 112.831 108.800 0.066 0.000 2.469 141 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.219 141 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.219 141 G C 1.426 176.406 174.900 0.134 0.000 1.150 141 G CA 0.676 45.844 45.100 0.113 0.000 0.763 141 G HN 0.439 nan 8.290 nan 0.000 0.561 142 K N 0.202 120.664 120.400 0.104 0.000 2.026 142 K HA -0.089 4.229 4.320 -0.002 0.000 0.208 142 K C 2.395 179.065 176.600 0.115 0.000 1.048 142 K CA 1.516 57.862 56.287 0.098 0.000 0.929 142 K CB -0.228 32.318 32.500 0.078 0.000 0.713 142 K HN 0.401 nan 8.250 nan 0.000 0.439 143 N N -0.852 117.926 118.700 0.129 0.000 2.106 143 N HA -0.181 4.557 4.740 -0.002 0.000 0.188 143 N C 1.702 177.339 175.510 0.213 0.000 1.029 143 N CA 1.020 54.158 53.050 0.147 0.000 0.848 143 N CB -0.207 38.357 38.487 0.128 0.000 1.007 143 N HN 0.136 nan 8.380 nan 0.000 0.423 144 Y N 1.503 121.843 120.300 0.066 0.000 2.114 144 Y HA -0.174 4.375 4.550 -0.002 0.000 0.282 144 Y C 2.024 178.026 175.900 0.171 0.000 1.165 144 Y CA 1.154 59.304 58.100 0.082 0.000 1.148 144 Y CB -0.555 37.895 38.460 -0.017 0.000 0.972 144 Y HN 0.032 nan 8.280 nan 0.000 0.504 145 L N 0.172 121.443 121.223 0.080 0.000 2.131 145 L HA -0.207 4.131 4.340 -0.002 0.000 0.210 145 L C 2.398 179.305 176.870 0.062 0.000 1.092 145 L CA 1.978 56.838 54.840 0.033 0.000 0.759 145 L CB -0.991 41.124 42.059 0.092 0.000 0.903 145 L HN 0.316 nan 8.230 nan 0.000 0.435 146 Q N -1.982 117.874 119.800 0.094 0.000 2.137 146 Q HA -0.226 4.112 4.340 -0.002 0.000 0.198 146 Q C 2.053 178.091 176.000 0.063 0.000 0.960 146 Q CA 1.626 57.474 55.803 0.074 0.000 0.847 146 Q CB -0.572 28.216 28.738 0.082 0.000 0.915 146 Q HN 0.517 nan 8.270 nan 0.000 0.448 147 W N 0.285 121.542 121.300 -0.071 0.000 2.354 147 W HA -0.144 4.515 4.660 -0.002 0.000 0.315 147 W C 1.524 177.963 176.519 -0.132 0.000 1.206 147 W CA 1.727 59.019 57.345 -0.090 0.000 1.290 147 W CB -0.331 29.096 29.460 -0.056 0.000 1.152 147 W HN 0.193 nan 8.180 nan 0.000 0.489 148 L N -0.078 121.159 121.223 0.023 0.000 2.013 148 L HA -0.322 4.016 4.340 -0.002 0.000 0.212 148 L C 2.431 179.216 176.870 -0.141 0.000 1.073 148 L CA 2.036 56.809 54.840 -0.112 0.000 0.753 148 L CB -1.492 40.500 42.059 -0.112 0.000 0.890 148 L HN -0.005 nan 8.230 nan 0.000 0.432 149 T N -0.285 114.236 114.554 -0.055 0.000 2.622 149 T HA -0.235 4.113 4.350 -0.002 0.000 0.266 149 T C 1.679 176.214 174.700 -0.275 0.000 1.047 149 T CA 1.904 63.966 62.100 -0.063 0.000 1.159 149 T CB -0.367 68.489 68.868 -0.020 0.000 0.863 149 T HN 0.597 nan 8.240 nan 0.000 0.422 150 E N 1.154 121.172 120.200 -0.302 0.000 2.110 150 E HA -0.187 4.161 4.350 -0.002 0.000 0.193 150 E C 2.376 178.734 176.600 -0.403 0.000 0.988 150 E CA 0.920 57.114 56.400 -0.343 0.000 0.804 150 E CB -0.262 29.265 29.700 -0.290 0.000 0.745 150 E HN 0.206 nan 8.360 nan 0.000 0.458 151 R N 0.444 120.619 120.500 -0.541 0.000 2.083 151 R HA -0.092 4.247 4.340 -0.002 0.000 0.237 151 R C 2.256 178.345 176.300 -0.352 0.000 1.137 151 R CA 1.113 56.897 56.100 -0.527 0.000 0.951 151 R CB -0.568 29.270 30.300 -0.769 0.000 0.851 151 R HN 0.183 nan 8.270 nan 0.000 0.434 152 L N -0.221 120.838 121.223 -0.273 0.000 2.046 152 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 152 L C 2.091 178.807 176.870 -0.258 0.000 1.077 152 L CA 1.938 56.667 54.840 -0.186 0.000 0.747 152 L CB -1.081 41.021 42.059 0.071 0.000 0.896 152 L HN 0.242 nan 8.230 nan 0.000 0.432 153 T N -0.267 114.074 114.554 -0.353 0.000 2.684 153 T HA -0.223 4.126 4.350 -0.002 0.000 0.267 153 T C 1.554 176.091 174.700 -0.271 0.000 1.036 153 T CA 1.591 63.468 62.100 -0.373 0.000 1.148 153 T CB -0.291 68.326 68.868 -0.418 0.000 0.863 153 T HN 0.606 nan 8.240 nan 0.000 0.436 154 E N 1.309 121.352 120.200 -0.262 0.000 2.418 154 E HA -0.076 4.272 4.350 -0.002 0.000 0.197 154 E C 1.765 178.234 176.600 -0.218 0.000 1.026 154 E CA 0.515 56.787 56.400 -0.214 0.000 0.862 154 E CB -0.169 29.410 29.700 -0.202 0.000 0.799 154 E HN 0.415 nan 8.360 nan 0.000 0.518 155 R N 0.123 120.449 120.500 -0.290 0.000 2.317 155 R HA 0.122 4.461 4.340 -0.002 0.000 0.208 155 R C 0.987 177.085 176.300 -0.336 0.000 0.914 155 R CA 0.451 56.307 56.100 -0.406 0.000 1.060 155 R CB 0.456 30.333 30.300 -0.705 0.000 1.015 155 R HN 0.369 nan 8.270 nan 0.000 0.498 156 G N 1.042 109.719 108.800 -0.204 0.000 2.148 156 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.254 156 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.254 156 G C 0.212 175.083 174.900 -0.049 0.000 0.981 156 G CA 0.073 45.113 45.100 -0.100 0.000 0.670 156 G HN 0.151 nan 8.290 nan 0.000 0.528 157 V N 2.124 121.989 119.914 -0.080 0.000 2.479 157 V HA 0.274 4.393 4.120 -0.002 0.000 0.281 157 V C 0.764 176.942 176.094 0.140 0.000 1.031 157 V CA -0.185 62.158 62.300 0.071 0.000 1.038 157 V CB 1.039 32.934 31.823 0.120 0.000 0.981 157 V HN 0.254 nan 8.190 nan 0.000 0.478 158 K N 5.177 125.700 120.400 0.204 0.000 2.174 158 K HA 0.521 4.840 4.320 -0.002 0.000 0.275 158 K C -0.649 176.174 176.600 0.371 0.000 1.015 158 K CA -0.087 56.293 56.287 0.155 0.000 0.933 158 K CB 1.305 33.889 32.500 0.142 0.000 1.025 158 K HN 0.486 nan 8.250 nan 0.000 0.463 159 F N 1.702 121.470 119.950 -0.303 0.000 2.480 159 F HA 0.454 4.980 4.527 -0.003 0.000 0.329 159 F C -0.181 175.342 175.800 -0.462 0.000 1.091 159 F CA -1.127 56.768 58.000 -0.176 0.000 0.972 159 F CB 1.226 40.042 39.000 -0.306 0.000 1.150 159 F HN 0.304 nan 8.300 nan 0.000 0.467 160 F N 1.482 121.635 119.950 0.338 0.000 2.569 160 F HA 0.268 4.793 4.527 -0.003 0.000 0.312 160 F C -0.368 175.605 175.800 0.288 0.000 1.109 160 F CA -0.912 57.202 58.000 0.190 0.000 0.919 160 F CB 1.855 40.879 39.000 0.040 0.000 1.211 160 F HN 0.256 nan 8.300 nan 0.000 0.446 161 Q N 5.470 125.491 119.800 0.369 0.000 2.390 161 Q HA 0.493 4.832 4.340 -0.002 0.000 0.249 161 Q C -1.028 175.057 176.000 0.143 0.000 0.996 161 Q CA -0.370 55.653 55.803 0.366 0.000 0.899 161 Q CB 0.957 29.878 28.738 0.305 0.000 1.216 161 Q HN 0.976 nan 8.270 nan 0.000 0.465 162 R N 1.628 122.165 120.500 0.060 0.000 2.687 162 R HA 0.412 4.751 4.340 -0.002 0.000 0.265 162 R C -1.539 174.726 176.300 -0.058 0.000 1.048 162 R CA -0.968 55.105 56.100 -0.043 0.000 0.884 162 R CB 1.019 31.228 30.300 -0.151 0.000 1.258 162 R HN 0.218 nan 8.270 nan 0.000 0.469 163 K N 2.075 122.434 120.400 -0.068 0.000 2.262 163 K HA 0.302 4.621 4.320 -0.002 0.000 0.282 163 K C -0.844 175.727 176.600 -0.048 0.000 1.066 163 K CA -0.626 55.618 56.287 -0.073 0.000 0.901 163 K CB 1.581 34.027 32.500 -0.091 0.000 1.089 163 K HN 0.437 nan 8.250 nan 0.000 0.476 164 V N 5.491 125.396 119.914 -0.014 0.000 2.432 164 V HA 0.034 4.152 4.120 -0.002 0.000 0.271 164 V C 0.964 177.041 176.094 -0.028 0.000 1.046 164 V CA -0.183 62.131 62.300 0.024 0.000 0.945 164 V CB 1.213 33.105 31.823 0.114 0.000 0.992 164 V HN 0.888 nan 8.190 nan 0.000 0.471 165 E N 2.836 123.015 120.200 -0.035 0.000 2.112 165 E HA 0.011 4.359 4.350 -0.002 0.000 0.190 165 E C 0.789 177.327 176.600 -0.104 0.000 0.979 165 E CA 0.934 57.294 56.400 -0.066 0.000 0.814 165 E CB 0.363 30.034 29.700 -0.049 0.000 0.762 165 E HN 0.788 nan 8.360 nan 0.000 0.460 166 S N -1.461 114.188 115.700 -0.084 0.000 2.567 166 S HA 0.276 4.744 4.470 -0.002 0.000 0.270 166 S C 0.246 174.841 174.600 -0.008 0.000 1.152 166 S CA -0.753 57.357 58.200 -0.150 0.000 0.835 166 S CB 0.146 63.290 63.200 -0.092 0.000 1.115 166 S HN -0.138 nan 8.310 nan 0.000 0.459 167 F N 1.786 121.751 119.950 0.025 0.000 2.126 167 F HA -0.012 4.514 4.527 -0.002 0.000 0.299 167 F C 2.612 178.421 175.800 0.014 0.000 1.096 167 F CA 1.615 59.626 58.000 0.018 0.000 1.255 167 F CB -1.027 37.986 39.000 0.021 0.000 0.997 167 F HN 0.654 nan 8.300 nan 0.000 0.479 168 E N 0.498 120.813 120.200 0.193 0.000 2.049 168 E HA -0.301 4.047 4.350 -0.002 0.000 0.198 168 E C 2.105 178.754 176.600 0.082 0.000 1.007 168 E CA 1.521 57.986 56.400 0.108 0.000 0.809 168 E CB -0.925 28.815 29.700 0.067 0.000 0.749 168 E HN 0.598 nan 8.360 nan 0.000 0.450 169 E N 0.918 121.160 120.200 0.070 0.000 2.114 169 E HA -0.199 4.149 4.350 -0.002 0.000 0.199 169 E C 2.121 178.770 176.600 0.082 0.000 1.008 169 E CA 1.802 58.239 56.400 0.061 0.000 0.810 169 E CB 0.128 29.857 29.700 0.048 0.000 0.739 169 E HN 0.090 nan 8.360 nan 0.000 0.456 170 V N 0.844 120.826 119.914 0.113 0.000 2.407 170 V HA -0.144 3.975 4.120 -0.002 0.000 0.245 170 V C 2.451 178.577 176.094 0.053 0.000 1.041 170 V CA 1.497 63.861 62.300 0.106 0.000 1.040 170 V CB -0.619 31.274 31.823 0.117 0.000 0.671 170 V HN 0.449 nan 8.190 nan 0.000 0.455 171 A N 0.310 123.162 122.820 0.053 0.000 1.858 171 A HA -0.231 4.087 4.320 -0.002 0.000 0.216 171 A C 2.273 179.872 177.584 0.025 0.000 1.190 171 A CA 1.890 53.942 52.037 0.026 0.000 0.617 171 A CB -0.567 18.450 19.000 0.029 0.000 0.827 171 A HN 0.398 nan 8.150 nan 0.000 0.443 172 R N 0.452 120.973 120.500 0.034 0.000 2.185 172 R HA -0.184 4.154 4.340 -0.002 0.000 0.247 172 R C 1.801 178.113 176.300 0.021 0.000 1.159 172 R CA 1.822 57.938 56.100 0.026 0.000 0.988 172 R CB -0.484 29.832 30.300 0.027 0.000 0.871 172 R HN 0.914 nan 8.270 nan 0.000 0.458 173 E N -2.453 117.764 120.200 0.028 0.000 2.474 173 E HA 0.186 4.535 4.350 -0.002 0.000 0.195 173 E C 0.749 177.359 176.600 0.017 0.000 1.039 173 E CA 0.496 56.910 56.400 0.025 0.000 0.881 173 E CB 0.643 30.367 29.700 0.040 0.000 0.970 173 E HN 0.197 nan 8.360 nan 0.000 0.486 174 G N 0.272 109.079 108.800 0.011 0.000 2.234 174 G HA2 -0.091 3.867 3.960 -0.002 0.000 0.153 174 G HA3 -0.091 3.867 3.960 -0.002 0.000 0.153 174 G C 0.248 175.143 174.900 -0.009 0.000 1.013 174 G CA -0.381 44.720 45.100 0.002 0.000 0.712 174 G HN 0.548 nan 8.290 nan 0.000 0.491 175 A N 0.173 122.982 122.820 -0.018 0.000 2.440 175 A HA 0.595 4.913 4.320 -0.002 0.000 0.251 175 A C 0.831 178.396 177.584 -0.033 0.000 1.089 175 A CA 1.084 53.098 52.037 -0.038 0.000 0.779 175 A CB 0.301 19.262 19.000 -0.065 0.000 1.022 175 A HN 0.255 nan 8.150 nan 0.000 0.492 176 D N 0.308 120.690 120.400 -0.030 0.000 2.324 176 D HA 0.222 4.860 4.640 -0.002 0.000 0.212 176 D C -0.249 176.019 176.300 -0.053 0.000 0.984 176 D CA 0.704 54.680 54.000 -0.039 0.000 0.885 176 D CB 0.449 41.229 40.800 -0.034 0.000 0.996 176 D HN 0.276 nan 8.370 nan 0.000 0.505 177 V N 1.409 121.305 119.914 -0.031 0.000 2.638 177 V HA 0.390 4.508 4.120 -0.002 0.000 0.306 177 V C -0.818 175.244 176.094 -0.055 0.000 1.052 177 V CA -0.790 61.490 62.300 -0.032 0.000 0.885 177 V CB 2.424 34.288 31.823 0.068 0.000 0.999 177 V HN -0.010 nan 8.190 nan 0.000 0.424 178 I N 4.406 124.902 120.570 -0.123 0.000 2.378 178 I HA 0.468 4.637 4.170 -0.002 0.000 0.291 178 I C -0.543 175.462 176.117 -0.186 0.000 0.992 178 I CA -0.850 60.347 61.300 -0.171 0.000 1.154 178 I CB 2.016 39.862 38.000 -0.256 0.000 1.315 178 I HN 0.281 nan 8.210 nan 0.000 0.448 179 V N 5.167 125.008 119.914 -0.122 0.000 2.350 179 V HA 0.238 4.356 4.120 -0.002 0.000 0.276 179 V C -0.009 176.047 176.094 -0.064 0.000 1.028 179 V CA -0.632 61.615 62.300 -0.089 0.000 0.860 179 V CB 1.153 32.948 31.823 -0.046 0.000 0.990 179 V HN 0.648 nan 8.190 nan 0.000 0.453 180 N N 3.748 122.407 118.700 -0.068 0.000 2.500 180 N HA 0.307 5.046 4.740 -0.002 0.000 0.236 180 N C -0.351 175.292 175.510 0.221 0.000 1.022 180 N CA -0.260 52.834 53.050 0.074 0.000 0.935 180 N CB 0.627 39.143 38.487 0.049 0.000 1.147 180 N HN 0.699 nan 8.380 nan 0.000 0.512 181 C N 2.218 121.624 119.300 0.176 0.000 2.887 181 C HA 0.205 4.664 4.460 -0.002 0.000 0.240 181 C C 1.465 176.562 174.990 0.179 0.000 1.872 181 C CA -0.528 58.604 59.018 0.189 0.000 1.626 181 C CB -1.335 26.463 27.740 0.097 0.000 3.115 181 C HN 0.794 nan 8.230 nan 0.000 0.488 182 T N -1.882 112.788 114.554 0.195 0.000 3.169 182 T HA 0.399 4.748 4.350 -0.002 0.000 0.250 182 T C 1.461 176.336 174.700 0.291 0.000 1.111 182 T CA 0.782 63.000 62.100 0.196 0.000 1.010 182 T CB 0.147 69.106 68.868 0.151 0.000 0.984 182 T HN 0.927 nan 8.240 nan 0.000 0.537 183 G N 1.497 110.457 108.800 0.267 0.000 2.634 183 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.309 183 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.309 183 G C 0.931 175.906 174.900 0.124 0.000 1.265 183 G CA 0.327 45.577 45.100 0.251 0.000 0.998 183 G HN 0.599 nan 8.290 nan 0.000 0.551 184 V N 0.794 120.659 119.914 -0.082 0.000 2.970 184 V HA 0.048 4.167 4.120 -0.002 0.000 0.260 184 V C 1.905 177.864 176.094 -0.225 0.000 1.100 184 V CA 2.250 64.377 62.300 -0.289 0.000 1.122 184 V CB -0.395 31.044 31.823 -0.639 0.000 0.721 184 V HN 0.574 nan 8.190 nan 0.000 0.483 185 W N -0.815 120.556 121.300 0.118 0.000 3.405 185 W HA 0.316 4.975 4.660 -0.001 0.000 0.300 185 W C 2.094 178.576 176.519 -0.062 0.000 1.286 185 W CA 0.305 57.684 57.345 0.058 0.000 1.762 185 W CB -0.619 28.859 29.460 0.030 0.000 1.087 185 W HN 0.405 nan 8.180 nan 0.000 0.703 186 A N 1.093 123.907 122.820 -0.010 0.000 1.940 186 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 186 A C 2.374 179.862 177.584 -0.159 0.000 1.176 186 A CA 2.166 54.059 52.037 -0.240 0.000 0.631 186 A CB -1.228 17.174 19.000 -0.996 0.000 0.814 186 A HN 0.277 nan 8.150 nan 0.000 0.446 187 G N -0.674 108.069 108.800 -0.095 0.000 2.479 187 G HA2 0.007 3.966 3.960 -0.002 0.000 0.220 187 G HA3 0.007 3.966 3.960 -0.002 0.000 0.220 187 G C 1.500 176.367 174.900 -0.056 0.000 1.115 187 G CA 1.199 46.272 45.100 -0.045 0.000 0.757 187 G HN 0.881 nan 8.290 nan 0.000 0.560 188 A N -0.215 122.575 122.820 -0.049 0.000 2.172 188 A HA 0.312 4.631 4.320 -0.002 0.000 0.216 188 A C 2.171 179.669 177.584 -0.145 0.000 1.154 188 A CA 0.832 52.821 52.037 -0.079 0.000 0.701 188 A CB -0.127 18.844 19.000 -0.048 0.000 0.789 188 A HN 0.401 nan 8.150 nan 0.000 0.465 189 L N -2.363 118.738 121.223 -0.203 0.000 2.500 189 L HA 0.241 4.579 4.340 -0.002 0.000 0.219 189 L C 1.013 177.654 176.870 -0.383 0.000 1.057 189 L CA 0.224 54.803 54.840 -0.435 0.000 0.854 189 L CB 0.357 41.970 42.059 -0.744 0.000 1.078 189 L HN 0.448 nan 8.230 nan 0.000 0.480 190 Q N 0.849 120.560 119.800 -0.149 0.000 2.309 190 Q HA 0.217 4.556 4.340 -0.002 0.000 0.254 190 Q C -0.802 175.204 176.000 0.010 0.000 0.938 190 Q CA -0.689 55.109 55.803 -0.007 0.000 0.789 190 Q CB 1.466 30.315 28.738 0.185 0.000 1.313 190 Q HN 0.004 nan 8.270 nan 0.000 0.438 191 R N 2.479 122.980 120.500 0.003 0.000 2.466 191 R HA -0.133 4.206 4.340 -0.002 0.000 0.280 191 R C -1.001 175.322 176.300 0.038 0.000 0.926 191 R CA 1.472 57.581 56.100 0.014 0.000 1.127 191 R CB 0.130 30.439 30.300 0.014 0.000 0.871 191 R HN 0.750 nan 8.270 nan 0.000 0.421 192 D N 4.930 125.358 120.400 0.047 0.000 2.312 192 D HA 0.162 4.801 4.640 -0.002 0.000 0.229 192 D C -1.974 174.370 176.300 0.073 0.000 1.337 192 D CA -1.150 52.893 54.000 0.071 0.000 0.964 192 D CB 1.244 42.115 40.800 0.118 0.000 1.456 192 D HN 0.216 nan 8.370 nan 0.000 0.547 193 P HA 0.009 nan 4.420 nan 0.000 0.230 193 P C 1.499 178.838 177.300 0.066 0.000 1.158 193 P CA 0.237 63.373 63.100 0.058 0.000 0.769 193 P CB 0.581 32.309 31.700 0.046 0.000 0.807 194 L N -1.220 120.046 121.223 0.072 0.000 2.109 194 L HA -0.005 4.333 4.340 -0.002 0.000 0.207 194 L C 1.376 178.299 176.870 0.087 0.000 1.086 194 L CA 0.085 54.969 54.840 0.073 0.000 0.760 194 L CB -0.649 41.450 42.059 0.066 0.000 0.910 194 L HN 0.025 nan 8.230 nan 0.000 0.437 195 L N 1.995 123.285 121.223 0.112 0.000 2.433 195 L HA 0.115 4.453 4.340 -0.002 0.000 0.275 195 L C -0.121 176.791 176.870 0.070 0.000 1.128 195 L CA 0.515 55.428 54.840 0.120 0.000 0.875 195 L CB 0.140 42.314 42.059 0.192 0.000 1.171 195 L HN 0.200 nan 8.230 nan 0.000 0.463 196 Q N 4.841 124.652 119.800 0.018 0.000 2.389 196 Q HA 0.637 4.976 4.340 -0.002 0.000 0.277 196 Q C -2.754 173.105 176.000 -0.235 0.000 1.082 196 Q CA -2.411 53.349 55.803 -0.072 0.000 0.810 196 Q CB 1.364 30.084 28.738 -0.030 0.000 1.374 196 Q HN 0.339 nan 8.270 nan 0.000 0.422 197 P HA 0.084 nan 4.420 nan 0.000 0.267 197 P C -0.243 176.761 177.300 -0.492 0.000 1.205 197 P CA 0.160 62.823 63.100 -0.729 0.000 0.765 197 P CB 0.529 31.323 31.700 -1.509 0.000 0.828 198 G N 3.646 112.173 108.800 -0.456 0.000 3.288 198 G HA2 0.193 4.152 3.960 -0.002 0.000 0.337 198 G HA3 0.193 4.152 3.960 -0.002 0.000 0.337 198 G C -0.016 174.573 174.900 -0.518 0.000 1.142 198 G CA -0.494 44.133 45.100 -0.789 0.000 1.304 198 G HN 0.358 nan 8.290 nan 0.000 0.475 199 R N 1.189 121.517 120.500 -0.288 0.000 2.640 199 R HA 0.334 4.673 4.340 -0.002 0.000 0.270 199 R C 0.433 176.634 176.300 -0.165 0.000 1.024 199 R CA 0.678 56.711 56.100 -0.111 0.000 1.085 199 R CB 0.458 30.773 30.300 0.025 0.000 0.963 199 R HN 0.466 nan 8.270 nan 0.000 0.426 200 G N 1.638 110.346 108.800 -0.153 0.000 2.619 200 G HA2 0.339 4.298 3.960 -0.002 0.000 0.296 200 G HA3 0.339 4.298 3.960 -0.002 0.000 0.296 200 G C -1.680 173.174 174.900 -0.077 0.000 1.334 200 G CA -0.467 44.594 45.100 -0.065 0.000 0.934 200 G HN 0.541 nan 8.290 nan 0.000 0.476 201 Q N 0.767 120.550 119.800 -0.030 0.000 2.650 201 Q HA 0.391 4.730 4.340 -0.002 0.000 0.239 201 Q C -0.416 175.568 176.000 -0.027 0.000 0.893 201 Q CA -0.628 55.157 55.803 -0.030 0.000 0.755 201 Q CB 0.957 29.689 28.738 -0.009 0.000 1.349 201 Q HN 0.743 nan 8.270 nan 0.000 0.461 202 I N -0.508 120.051 120.570 -0.018 0.000 2.970 202 I HA 0.620 4.788 4.170 -0.002 0.000 0.310 202 I C -0.520 175.590 176.117 -0.012 0.000 1.010 202 I CA -1.019 60.269 61.300 -0.021 0.000 1.228 202 I CB 1.415 39.428 38.000 0.021 0.000 1.433 202 I HN 0.610 nan 8.210 nan 0.000 0.573 203 M N 2.837 122.427 119.600 -0.017 0.000 2.263 203 M HA 0.440 4.919 4.480 -0.002 0.000 0.295 203 M C -1.550 174.765 176.300 0.024 0.000 1.028 203 M CA -0.656 54.647 55.300 0.005 0.000 0.921 203 M CB 1.575 34.163 32.600 -0.020 0.000 1.601 203 M HN 0.542 nan 8.290 nan 0.000 0.440 204 K N 3.770 124.192 120.400 0.036 0.000 2.211 204 K HA 0.591 4.910 4.320 -0.002 0.000 0.275 204 K C -1.309 175.319 176.600 0.046 0.000 1.024 204 K CA -0.490 55.819 56.287 0.036 0.000 0.887 204 K CB 2.168 34.688 32.500 0.033 0.000 1.084 204 K HN 0.584 nan 8.250 nan 0.000 0.463 205 V N 1.600 121.536 119.914 0.036 0.000 2.962 205 V HA 0.166 4.285 4.120 -0.002 0.000 0.313 205 V C -1.260 174.831 176.094 -0.004 0.000 1.099 205 V CA -0.876 61.454 62.300 0.049 0.000 0.971 205 V CB 2.453 34.336 31.823 0.100 0.000 1.028 205 V HN 0.749 nan 8.190 nan 0.000 0.430 206 D N 4.095 124.499 120.400 0.007 0.000 2.468 206 D HA 0.627 5.266 4.640 -0.002 0.000 0.218 206 D C -0.018 176.206 176.300 -0.127 0.000 1.155 206 D CA 0.326 54.307 54.000 -0.030 0.000 0.924 206 D CB 0.871 41.689 40.800 0.030 0.000 1.029 206 D HN 0.766 nan 8.370 nan 0.000 0.515 207 A N 4.693 127.300 122.820 -0.354 0.000 3.317 207 A HA 0.326 4.645 4.320 -0.002 0.000 0.307 207 A C -1.861 175.146 177.584 -0.962 0.000 1.003 207 A CA -0.856 50.578 52.037 -1.003 0.000 0.882 207 A CB 0.716 19.122 19.000 -0.991 0.000 1.136 207 A HN 0.398 nan 8.150 nan 0.000 0.488 208 P HA -0.124 nan 4.420 nan 0.000 0.230 208 P C 1.061 178.324 177.300 -0.061 0.000 1.158 208 P CA 0.689 63.695 63.100 -0.157 0.000 0.769 208 P CB -0.279 31.429 31.700 0.013 0.000 0.807 209 W N -1.248 120.063 121.300 0.017 0.000 2.519 209 W HA 0.127 4.786 4.660 -0.002 0.000 0.266 209 W C 0.673 177.210 176.519 0.029 0.000 1.253 209 W CA -0.210 57.146 57.345 0.019 0.000 1.274 209 W CB -1.378 28.096 29.460 0.024 0.000 1.114 209 W HN -0.305 nan 8.180 nan 0.000 0.596 210 M N 3.043 122.412 119.600 -0.386 0.000 2.364 210 M HA 0.028 4.507 4.480 -0.002 0.000 0.342 210 M C 0.608 176.867 176.300 -0.068 0.000 1.601 210 M CA 0.744 55.937 55.300 -0.178 0.000 1.156 210 M CB 0.545 32.992 32.600 -0.255 0.000 1.912 210 M HN 0.097 nan 8.290 nan 0.000 0.460 211 K N 2.081 122.465 120.400 -0.026 0.000 2.358 211 K HA 0.190 4.509 4.320 -0.002 0.000 0.200 211 K C -0.148 176.275 176.600 -0.295 0.000 1.030 211 K CA 0.284 56.477 56.287 -0.157 0.000 1.097 211 K CB 0.413 32.782 32.500 -0.218 0.000 0.862 211 K HN 0.644 nan 8.250 nan 0.000 0.534 212 H N -0.141 118.970 119.070 0.069 0.000 2.622 212 H HA 0.310 4.864 4.556 -0.002 0.000 0.363 212 H C -0.456 174.882 175.328 0.017 0.000 1.151 212 H CA -1.081 54.953 56.048 -0.024 0.000 1.184 212 H CB 1.117 30.905 29.762 0.045 0.000 1.643 212 H HN -0.079 nan 8.280 nan 0.000 0.531 213 F N 0.759 120.794 119.950 0.141 0.000 2.418 213 F HA 0.514 5.040 4.527 -0.002 0.000 0.341 213 F C -0.599 175.274 175.800 0.121 0.000 1.120 213 F CA -0.798 57.253 58.000 0.085 0.000 1.232 213 F CB 0.318 39.320 39.000 0.004 0.000 1.175 213 F HN 0.253 nan 8.300 nan 0.000 0.569 214 I N 4.841 125.582 120.570 0.284 0.000 2.468 214 I HA 0.297 4.466 4.170 -0.002 0.000 0.284 214 I C -1.134 175.028 176.117 0.076 0.000 1.038 214 I CA -0.541 60.830 61.300 0.118 0.000 1.083 214 I CB 1.659 39.642 38.000 -0.028 0.000 1.223 214 I HN 0.573 nan 8.210 nan 0.000 0.443 215 L N 6.070 127.317 121.223 0.041 0.000 2.305 215 L HA 0.512 4.851 4.340 -0.002 0.000 0.284 215 L C 0.311 176.903 176.870 -0.463 0.000 1.013 215 L CA -0.524 54.256 54.840 -0.100 0.000 0.819 215 L CB 1.918 43.991 42.059 0.024 0.000 1.227 215 L HN 0.594 nan 8.230 nan 0.000 0.417 216 T N -1.577 112.660 114.554 -0.528 0.000 2.859 216 T HA 0.549 4.897 4.350 -0.002 0.000 0.281 216 T C -0.309 173.961 174.700 -0.717 0.000 1.005 216 T CA -0.745 60.953 62.100 -0.670 0.000 1.025 216 T CB 1.490 70.066 68.868 -0.487 0.000 0.977 216 T HN 0.424 nan 8.240 nan 0.000 0.458 217 H N 1.112 119.990 119.070 -0.320 0.000 2.771 217 H HA 0.678 5.233 4.556 -0.002 0.000 0.367 217 H C -1.090 174.286 175.328 0.080 0.000 1.172 217 H CA -0.701 55.276 56.048 -0.117 0.000 1.186 217 H CB 2.263 31.928 29.762 -0.160 0.000 1.790 217 H HN 0.709 nan 8.280 nan 0.000 0.556 218 D N 1.389 121.944 120.400 0.257 0.000 2.484 218 D HA 0.058 4.697 4.640 -0.002 0.000 0.206 218 D C -2.180 174.213 176.300 0.155 0.000 1.322 218 D CA -1.146 53.010 54.000 0.260 0.000 0.913 218 D CB 2.228 43.173 40.800 0.243 0.000 1.559 218 D HN 0.175 nan 8.370 nan 0.000 0.565 219 P HA -0.062 nan 4.420 nan 0.000 0.219 219 P C 0.743 178.064 177.300 0.035 0.000 1.150 219 P CA 0.694 63.830 63.100 0.061 0.000 0.814 219 P CB 0.519 32.253 31.700 0.057 0.000 0.787 220 E N -0.465 119.764 120.200 0.048 0.000 2.515 220 E HA -0.104 4.244 4.350 -0.002 0.000 0.201 220 E C 1.687 178.302 176.600 0.025 0.000 1.071 220 E CA 0.525 56.940 56.400 0.024 0.000 0.880 220 E CB -0.033 29.672 29.700 0.008 0.000 0.828 220 E HN 0.353 nan 8.360 nan 0.000 0.540 221 R N -1.220 119.299 120.500 0.033 0.000 2.676 221 R HA 0.177 4.515 4.340 -0.002 0.000 0.241 221 R C 0.179 176.486 176.300 0.012 0.000 0.964 221 R CA 0.662 56.783 56.100 0.034 0.000 1.054 221 R CB 1.203 31.537 30.300 0.057 0.000 1.603 221 R HN 0.159 nan 8.270 nan 0.000 0.577 222 G N 1.219 110.006 108.800 -0.022 0.000 2.570 222 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.686 222 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.686 222 G C -1.222 173.580 174.900 -0.165 0.000 1.257 222 G CA -0.458 44.571 45.100 -0.117 0.000 0.846 222 G HN 0.100 nan 8.290 nan 0.000 0.627 223 I N 0.871 121.215 120.570 -0.377 0.000 2.648 223 I HA 0.483 4.652 4.170 -0.002 0.000 0.284 223 I C 1.087 177.023 176.117 -0.302 0.000 1.153 223 I CA -0.048 60.958 61.300 -0.491 0.000 1.426 223 I CB -0.487 37.013 38.000 -0.834 0.000 1.381 223 I HN 1.054 nan 8.210 nan 0.000 0.571 224 Y N 4.623 124.947 120.300 0.041 0.000 3.721 224 Y HA -0.282 4.267 4.550 -0.002 0.000 0.218 224 Y C 1.185 177.228 175.900 0.239 0.000 1.188 224 Y CA 0.892 59.113 58.100 0.202 0.000 1.607 224 Y CB -2.316 36.321 38.460 0.295 0.000 1.496 224 Y HN 0.746 nan 8.280 nan 0.000 0.626 225 N N -0.849 117.994 118.700 0.238 0.000 2.200 225 N HA 0.125 4.864 4.740 -0.002 0.000 0.224 225 N C -0.195 175.387 175.510 0.121 0.000 1.179 225 N CA 0.522 53.683 53.050 0.185 0.000 0.877 225 N CB 0.644 39.213 38.487 0.138 0.000 1.072 225 N HN 0.215 nan 8.380 nan 0.000 0.519 226 S N 1.114 116.887 115.700 0.122 0.000 2.532 226 S HA 0.547 5.016 4.470 -0.002 0.000 0.301 226 S C -2.641 171.980 174.600 0.036 0.000 1.083 226 S CA -1.468 56.771 58.200 0.066 0.000 1.025 226 S CB 1.529 64.748 63.200 0.032 0.000 1.056 226 S HN 0.027 nan 8.310 nan 0.000 0.494 227 P HA 0.141 nan 4.420 nan 0.000 0.265 227 P C -1.439 175.821 177.300 -0.067 0.000 1.187 227 P CA 0.295 63.329 63.100 -0.110 0.000 0.766 227 P CB -0.157 31.491 31.700 -0.087 0.000 0.820 228 Y N 0.467 120.722 120.300 -0.076 0.000 2.544 228 Y HA 0.733 5.282 4.550 -0.002 0.000 0.342 228 Y C -1.234 174.635 175.900 -0.051 0.000 1.062 228 Y CA -1.722 56.330 58.100 -0.080 0.000 1.023 228 Y CB 0.956 39.375 38.460 -0.069 0.000 1.308 228 Y HN 0.137 nan 8.280 nan 0.000 0.457 229 I N 4.727 125.416 120.570 0.198 0.000 2.410 229 I HA 0.481 4.650 4.170 -0.002 0.000 0.286 229 I C -1.058 175.181 176.117 0.204 0.000 1.009 229 I CA -0.631 60.747 61.300 0.131 0.000 1.111 229 I CB 1.674 39.705 38.000 0.051 0.000 1.262 229 I HN 0.597 nan 8.210 nan 0.000 0.443 230 I N 8.178 128.859 120.570 0.186 0.000 2.476 230 I HA 0.328 4.496 4.170 -0.002 0.000 0.281 230 I C -2.503 173.692 176.117 0.130 0.000 1.040 230 I CA -1.907 59.496 61.300 0.172 0.000 1.094 230 I CB 1.793 39.854 38.000 0.102 0.000 1.219 230 I HN 0.223 nan 8.210 nan 0.000 0.450 231 P HA 0.142 nan 4.420 nan 0.000 0.271 231 P C 0.231 177.637 177.300 0.177 0.000 1.226 231 P CA 0.084 63.243 63.100 0.098 0.000 0.765 231 P CB 0.909 32.653 31.700 0.074 0.000 0.835 232 G N 1.185 110.061 108.800 0.126 0.000 2.671 232 G HA2 0.259 4.217 3.960 -0.002 0.000 0.275 232 G HA3 0.259 4.217 3.960 -0.002 0.000 0.275 232 G C 1.014 175.949 174.900 0.059 0.000 1.368 232 G CA -0.133 45.086 45.100 0.199 0.000 1.044 232 G HN 0.373 nan 8.290 nan 0.000 0.543 233 T N -1.296 113.282 114.554 0.039 0.000 2.737 233 T HA -0.075 4.273 4.350 -0.002 0.000 0.265 233 T C 1.804 176.441 174.700 -0.104 0.000 1.038 233 T CA 1.736 63.748 62.100 -0.146 0.000 1.144 233 T CB -0.152 68.671 68.868 -0.075 0.000 0.866 233 T HN 0.292 nan 8.240 nan 0.000 0.434 234 Q N -0.019 119.758 119.800 -0.038 0.000 2.281 234 Q HA 0.317 4.656 4.340 -0.002 0.000 0.215 234 Q C 0.462 176.446 176.000 -0.026 0.000 0.867 234 Q CA 0.178 55.962 55.803 -0.032 0.000 0.940 234 Q CB 1.251 29.983 28.738 -0.011 0.000 1.111 234 Q HN 0.484 nan 8.270 nan 0.000 0.513 235 T N -0.996 113.544 114.554 -0.023 0.000 2.733 235 T HA 0.424 4.772 4.350 -0.002 0.000 0.312 235 T C -1.709 172.978 174.700 -0.021 0.000 1.590 235 T CA -0.450 61.636 62.100 -0.023 0.000 1.005 235 T CB 1.480 70.348 68.868 0.000 0.000 1.528 235 T HN -0.216 nan 8.240 nan 0.000 0.496 236 V N 2.830 122.721 119.914 -0.038 0.000 2.435 236 V HA 0.540 4.658 4.120 -0.002 0.000 0.290 236 V C 0.458 176.556 176.094 0.007 0.000 1.030 236 V CA -0.555 61.728 62.300 -0.028 0.000 0.881 236 V CB 1.765 33.529 31.823 -0.097 0.000 0.983 236 V HN 1.035 nan 8.190 nan 0.000 0.445 237 T N 6.425 121.005 114.554 0.042 0.000 2.856 237 T HA 0.565 4.914 4.350 -0.002 0.000 0.292 237 T C -0.592 174.135 174.700 0.046 0.000 0.980 237 T CA -0.250 61.886 62.100 0.060 0.000 1.091 237 T CB 0.730 69.661 68.868 0.105 0.000 0.936 237 T HN 0.175 nan 8.240 nan 0.000 0.503 238 L N 3.165 124.378 121.223 -0.017 0.000 2.356 238 L HA 0.800 5.139 4.340 -0.002 0.000 0.277 238 L C 0.560 177.268 176.870 -0.270 0.000 0.996 238 L CA -0.059 54.705 54.840 -0.126 0.000 0.822 238 L CB 1.239 43.242 42.059 -0.093 0.000 1.256 238 L HN 0.896 nan 8.230 nan 0.000 0.413 239 G N 0.568 108.947 108.800 -0.701 0.000 2.782 239 G HA2 0.632 4.591 3.960 -0.002 0.000 0.304 239 G HA3 0.632 4.591 3.960 -0.002 0.000 0.304 239 G C -0.373 173.826 174.900 -1.168 0.000 1.315 239 G CA -0.173 44.335 45.100 -0.987 0.000 0.791 239 G HN 0.915 nan 8.290 nan 0.000 0.519 240 G N -0.983 107.377 108.800 -0.733 0.000 2.398 240 G HA2 0.162 4.120 3.960 -0.002 0.000 0.221 240 G HA3 0.162 4.120 3.960 -0.002 0.000 0.221 240 G C -0.625 174.300 174.900 0.041 0.000 1.112 240 G CA -0.221 44.781 45.100 -0.164 0.000 0.823 240 G HN 0.766 nan 8.290 nan 0.000 0.487 241 I N 0.497 121.146 120.570 0.131 0.000 2.497 241 I HA 0.519 4.687 4.170 -0.002 0.000 0.284 241 I C -1.234 175.027 176.117 0.241 0.000 1.060 241 I CA -0.918 60.470 61.300 0.146 0.000 1.071 241 I CB 1.778 39.814 38.000 0.059 0.000 1.216 241 I HN 0.122 nan 8.210 nan 0.000 0.442 242 F N 6.293 126.306 119.950 0.105 0.000 2.610 242 F HA 0.460 4.986 4.527 -0.002 0.000 0.355 242 F C -0.777 175.060 175.800 0.061 0.000 1.140 242 F CA -0.205 57.857 58.000 0.104 0.000 1.037 242 F CB 1.217 40.297 39.000 0.134 0.000 1.287 242 F HN 0.350 nan 8.300 nan 0.000 0.457 243 Q N 6.623 126.396 119.800 -0.047 0.000 2.413 243 Q HA 0.402 4.741 4.340 -0.002 0.000 0.258 243 Q C -0.720 175.212 176.000 -0.113 0.000 1.037 243 Q CA -0.629 55.181 55.803 0.011 0.000 0.764 243 Q CB 2.173 30.923 28.738 0.020 0.000 1.217 243 Q HN 0.643 nan 8.270 nan 0.000 0.490 244 L N 1.847 123.078 121.223 0.014 0.000 2.559 244 L HA 0.017 4.356 4.340 -0.002 0.000 0.274 244 L C 1.238 178.063 176.870 -0.075 0.000 1.205 244 L CA 1.100 55.926 54.840 -0.024 0.000 0.907 244 L CB 0.161 42.299 42.059 0.132 0.000 1.153 244 L HN 1.089 nan 8.230 nan 0.000 0.490 245 G N 2.420 111.106 108.800 -0.191 0.000 2.199 245 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.254 245 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.254 245 G C 0.299 175.068 174.900 -0.218 0.000 0.982 245 G CA 0.087 45.078 45.100 -0.182 0.000 0.632 245 G HN 0.643 nan 8.290 nan 0.000 0.529 246 N N -0.076 118.494 118.700 -0.216 0.000 2.422 246 N HA 0.383 5.121 4.740 -0.002 0.000 0.264 246 N C 0.285 175.671 175.510 -0.208 0.000 1.063 246 N CA -0.688 52.306 53.050 -0.093 0.000 0.959 246 N CB 0.331 38.824 38.487 0.011 0.000 1.087 246 N HN 0.337 nan 8.380 nan 0.000 0.483 247 W N 1.694 122.956 121.300 -0.063 0.000 3.123 247 W HA 0.265 4.924 4.660 -0.001 0.000 0.383 247 W C 0.798 177.369 176.519 0.086 0.000 1.102 247 W CA -0.481 56.702 57.345 -0.271 0.000 1.865 247 W CB 0.479 29.791 29.460 -0.247 0.000 1.111 247 W HN 0.395 nan 8.180 nan 0.000 0.621 248 S N 1.846 117.794 115.700 0.415 0.000 2.405 248 S HA 0.051 4.519 4.470 -0.002 0.000 0.291 248 S C 0.075 174.941 174.600 0.442 0.000 1.137 248 S CA -0.287 58.134 58.200 0.368 0.000 1.061 248 S CB 0.184 63.514 63.200 0.217 0.000 1.001 248 S HN 0.228 nan 8.310 nan 0.000 0.507 249 E N 5.029 125.516 120.200 0.478 0.000 1.932 249 E HA 0.409 4.757 4.350 -0.002 0.000 0.259 249 E C -1.013 175.672 176.600 0.141 0.000 1.099 249 E CA -0.350 56.209 56.400 0.264 0.000 0.970 249 E CB 0.112 30.031 29.700 0.366 0.000 1.143 249 E HN 0.566 nan 8.360 nan 0.000 0.441 250 L N 3.346 124.621 121.223 0.087 0.000 2.643 250 L HA 0.319 4.657 4.340 -0.002 0.000 0.257 250 L C -1.756 175.141 176.870 0.045 0.000 0.922 250 L CA -0.727 54.152 54.840 0.065 0.000 0.909 250 L CB 1.715 43.822 42.059 0.080 0.000 1.424 250 L HN 0.154 nan 8.230 nan 0.000 0.422 251 N N 2.890 121.611 118.700 0.034 0.000 2.468 251 N HA 0.118 4.856 4.740 -0.002 0.000 0.265 251 N C -0.689 174.848 175.510 0.044 0.000 1.199 251 N CA 0.229 53.301 53.050 0.038 0.000 0.928 251 N CB 0.422 38.935 38.487 0.042 0.000 1.059 251 N HN 0.645 nan 8.380 nan 0.000 0.467 252 N N 2.546 121.278 118.700 0.054 0.000 2.425 252 N HA 0.190 4.929 4.740 -0.002 0.000 0.268 252 N C 1.402 176.955 175.510 0.073 0.000 0.991 252 N CA -0.555 52.529 53.050 0.056 0.000 0.931 252 N CB 0.666 39.188 38.487 0.059 0.000 1.130 252 N HN 0.336 nan 8.380 nan 0.000 0.493 253 I N 2.028 122.625 120.570 0.044 0.000 2.145 253 I HA -0.293 3.875 4.170 -0.002 0.000 0.244 253 I C 1.698 177.870 176.117 0.092 0.000 1.075 253 I CA 1.534 62.855 61.300 0.035 0.000 1.332 253 I CB -0.593 37.397 38.000 -0.017 0.000 1.033 253 I HN 0.723 nan 8.210 nan 0.000 0.410 254 Q N 0.468 120.312 119.800 0.074 0.000 2.170 254 Q HA -0.175 4.164 4.340 -0.002 0.000 0.203 254 Q C 1.866 177.924 176.000 0.097 0.000 0.976 254 Q CA 1.371 57.222 55.803 0.080 0.000 0.858 254 Q CB -0.392 28.383 28.738 0.061 0.000 0.907 254 Q HN 0.496 nan 8.270 nan 0.000 0.433 255 D N -1.317 119.141 120.400 0.097 0.000 2.103 255 D HA -0.127 4.511 4.640 -0.002 0.000 0.199 255 D C 1.719 178.081 176.300 0.103 0.000 0.978 255 D CA 1.096 55.146 54.000 0.084 0.000 0.829 255 D CB -0.346 40.492 40.800 0.064 0.000 0.981 255 D HN 0.407 nan 8.370 nan 0.000 0.464 256 H N 1.602 120.696 119.070 0.041 0.000 2.261 256 H HA -0.175 4.379 4.556 -0.002 0.000 0.290 256 H C 1.805 177.198 175.328 0.109 0.000 1.081 256 H CA 2.460 58.542 56.048 0.057 0.000 1.196 256 H CB 0.031 29.807 29.762 0.023 0.000 1.350 256 H HN -0.012 nan 8.280 nan 0.000 0.498 257 N N -0.484 118.400 118.700 0.306 0.000 2.094 257 N HA -0.146 4.592 4.740 -0.002 0.000 0.191 257 N C 1.944 177.562 175.510 0.180 0.000 1.023 257 N CA 1.921 55.130 53.050 0.264 0.000 0.857 257 N CB -0.760 37.843 38.487 0.193 0.000 1.013 257 N HN 0.495 nan 8.380 nan 0.000 0.426 258 T N 2.296 116.919 114.554 0.114 0.000 2.746 258 T HA -0.028 4.320 4.350 -0.002 0.000 0.267 258 T C 1.997 176.713 174.700 0.025 0.000 1.039 258 T CA 0.564 62.704 62.100 0.066 0.000 1.142 258 T CB -0.021 68.878 68.868 0.052 0.000 0.866 258 T HN 0.095 nan 8.240 nan 0.000 0.444 259 I N 0.277 120.848 120.570 0.002 0.000 2.113 259 I HA -0.157 4.012 4.170 -0.002 0.000 0.238 259 I C 2.316 178.408 176.117 -0.042 0.000 1.070 259 I CA 1.252 62.512 61.300 -0.067 0.000 1.332 259 I CB -1.287 36.651 38.000 -0.104 0.000 1.044 259 I HN 0.508 nan 8.210 nan 0.000 0.402 260 W N 2.106 123.303 121.300 -0.172 0.000 2.338 260 W HA -0.251 4.408 4.660 -0.002 0.000 0.304 260 W C 2.320 178.812 176.519 -0.045 0.000 1.212 260 W CA 1.778 59.047 57.345 -0.128 0.000 1.264 260 W CB -0.057 29.317 29.460 -0.144 0.000 1.142 260 W HN 0.205 nan 8.180 nan 0.000 0.512 261 E N -0.457 119.770 120.200 0.044 0.000 2.046 261 E HA -0.085 4.263 4.350 -0.002 0.000 0.190 261 E C 2.493 179.036 176.600 -0.096 0.000 0.982 261 E CA 1.847 58.233 56.400 -0.023 0.000 0.800 261 E CB -1.067 28.679 29.700 0.077 0.000 0.756 261 E HN 0.272 nan 8.360 nan 0.000 0.449 262 G N -0.296 108.465 108.800 -0.066 0.000 2.448 262 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.219 262 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.219 262 G C 1.574 176.411 174.900 -0.105 0.000 1.127 262 G CA 1.004 46.069 45.100 -0.058 0.000 0.766 262 G HN 0.329 nan 8.290 nan 0.000 0.552 263 C N -0.471 118.715 119.300 -0.190 0.000 2.485 263 C HA 0.072 4.531 4.460 -0.002 0.000 0.278 263 C C 3.036 177.873 174.990 -0.255 0.000 1.356 263 C CA 0.226 59.113 59.018 -0.220 0.000 1.747 263 C CB -1.027 26.557 27.740 -0.259 0.000 2.001 263 C HN 0.582 nan 8.230 nan 0.000 0.501 264 C N 0.307 119.377 119.300 -0.385 0.000 2.429 264 C HA -0.083 4.375 4.460 -0.002 0.000 0.277 264 C C 2.892 177.800 174.990 -0.137 0.000 1.262 264 C CA 1.039 59.861 59.018 -0.327 0.000 1.733 264 C CB -1.206 26.274 27.740 -0.433 0.000 2.010 264 C HN 0.564 nan 8.230 nan 0.000 0.483 265 R N 0.700 121.144 120.500 -0.093 0.000 2.083 265 R HA -0.072 4.266 4.340 -0.002 0.000 0.237 265 R C 2.095 178.412 176.300 0.028 0.000 1.137 265 R CA 1.395 57.487 56.100 -0.013 0.000 0.951 265 R CB -0.862 29.446 30.300 0.013 0.000 0.851 265 R HN 0.514 nan 8.270 nan 0.000 0.434 266 L N -0.645 120.586 121.223 0.014 0.000 2.093 266 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 266 L C -0.032 176.896 176.870 0.096 0.000 1.085 266 L CA 1.176 56.051 54.840 0.058 0.000 0.755 266 L CB 0.083 42.122 42.059 -0.033 0.000 0.904 266 L HN 0.190 nan 8.230 nan 0.000 0.435 267 E N -1.106 119.111 120.200 0.029 0.000 2.580 267 E HA 0.209 4.557 4.350 -0.002 0.000 0.248 267 E C -2.074 174.539 176.600 0.022 0.000 1.018 267 E CA -1.727 54.708 56.400 0.058 0.000 0.775 267 E CB 1.313 31.057 29.700 0.074 0.000 1.378 267 E HN -0.080 nan 8.360 nan 0.000 0.401 268 P HA -0.143 nan 4.420 nan 0.000 0.223 268 P C 0.981 178.310 177.300 0.050 0.000 1.144 268 P CA 1.320 64.428 63.100 0.014 0.000 0.783 268 P CB 0.111 31.821 31.700 0.016 0.000 0.771 269 T N -4.129 110.494 114.554 0.114 0.000 3.113 269 T HA -0.035 4.314 4.350 -0.002 0.000 0.263 269 T C 1.526 176.418 174.700 0.321 0.000 1.143 269 T CA 0.398 62.614 62.100 0.194 0.000 1.090 269 T CB -0.791 68.255 68.868 0.297 0.000 0.922 269 T HN -0.107 nan 8.240 nan 0.000 0.521 270 L N 0.419 121.741 121.223 0.165 0.000 2.217 270 L HA 0.315 4.654 4.340 -0.002 0.000 0.211 270 L C 2.464 179.379 176.870 0.075 0.000 1.107 270 L CA 1.185 56.066 54.840 0.068 0.000 0.783 270 L CB -0.874 41.075 42.059 -0.183 0.000 0.919 270 L HN 0.152 nan 8.230 nan 0.000 0.442 271 K N 0.064 120.512 120.400 0.080 0.000 2.059 271 K HA -0.157 4.162 4.320 -0.002 0.000 0.212 271 K C 1.539 178.366 176.600 0.378 0.000 1.050 271 K CA 1.578 58.005 56.287 0.233 0.000 0.927 271 K CB -0.155 32.443 32.500 0.164 0.000 0.714 271 K HN 0.350 nan 8.250 nan 0.000 0.447 272 N N -0.018 118.851 118.700 0.281 0.000 2.322 272 N HA 0.068 4.807 4.740 -0.002 0.000 0.194 272 N C -0.540 175.152 175.510 0.303 0.000 1.126 272 N CA 0.231 53.431 53.050 0.250 0.000 0.845 272 N CB 0.477 39.057 38.487 0.155 0.000 0.976 272 N HN 0.125 nan 8.380 nan 0.000 0.475 273 A N 1.136 124.188 122.820 0.388 0.000 2.371 273 A HA 0.331 4.650 4.320 -0.002 0.000 0.257 273 A C 0.464 178.210 177.584 0.270 0.000 1.089 273 A CA -0.268 51.976 52.037 0.345 0.000 0.794 273 A CB 0.537 19.701 19.000 0.273 0.000 1.029 273 A HN 0.113 nan 8.150 nan 0.000 0.488 274 R N 1.303 121.914 120.500 0.184 0.000 2.340 274 R HA 0.411 4.750 4.340 -0.002 0.000 0.300 274 R C -0.627 175.732 176.300 0.099 0.000 1.069 274 R CA -0.089 56.081 56.100 0.118 0.000 0.984 274 R CB 0.058 30.413 30.300 0.091 0.000 1.003 274 R HN 0.633 nan 8.270 nan 0.000 0.459 275 I N 6.553 127.162 120.570 0.065 0.000 2.379 275 I HA 0.010 4.178 4.170 -0.002 0.000 0.290 275 I C 0.878 177.021 176.117 0.042 0.000 1.063 275 I CA -0.245 61.089 61.300 0.057 0.000 1.351 275 I CB 0.804 38.813 38.000 0.015 0.000 1.410 275 I HN 0.601 nan 8.210 nan 0.000 0.505 276 I N 4.558 125.155 120.570 0.045 0.000 2.429 276 I HA 0.216 4.385 4.170 -0.002 0.000 0.247 276 I C 1.187 177.323 176.117 0.032 0.000 1.099 276 I CA 0.739 62.060 61.300 0.034 0.000 1.422 276 I CB -0.854 37.164 38.000 0.031 0.000 1.112 276 I HN 0.659 nan 8.210 nan 0.000 0.430 277 G N 0.013 108.837 108.800 0.039 0.000 2.559 277 G HA2 0.506 4.465 3.960 -0.002 0.000 0.291 277 G HA3 0.506 4.465 3.960 -0.002 0.000 0.291 277 G C -1.609 173.318 174.900 0.045 0.000 1.424 277 G CA -0.338 44.784 45.100 0.038 0.000 0.786 277 G HN 0.064 nan 8.290 nan 0.000 0.485 278 E N -0.656 119.571 120.200 0.044 0.000 2.352 278 E HA 0.668 5.016 4.350 -0.002 0.000 0.280 278 E C -1.073 175.545 176.600 0.030 0.000 0.930 278 E CA -0.837 55.590 56.400 0.046 0.000 0.765 278 E CB 1.796 31.546 29.700 0.083 0.000 1.219 278 E HN 0.377 nan 8.360 nan 0.000 0.434 279 R N 1.343 121.852 120.500 0.016 0.000 2.707 279 R HA 0.504 4.843 4.340 -0.002 0.000 0.272 279 R C -1.303 174.976 176.300 -0.035 0.000 1.011 279 R CA -0.767 55.331 56.100 -0.004 0.000 0.893 279 R CB 2.123 32.422 30.300 -0.001 0.000 1.233 279 R HN 0.578 nan 8.270 nan 0.000 0.464 280 T N 0.198 114.709 114.554 -0.072 0.000 2.856 280 T HA 0.801 5.149 4.350 -0.002 0.000 0.283 280 T C -0.189 174.338 174.700 -0.288 0.000 1.008 280 T CA -0.576 61.425 62.100 -0.166 0.000 0.997 280 T CB 2.054 70.823 68.868 -0.165 0.000 0.992 280 T HN 0.707 nan 8.240 nan 0.000 0.454 281 G N 0.874 109.416 108.800 -0.432 0.000 2.682 281 G HA2 0.666 4.624 3.960 -0.002 0.000 0.290 281 G HA3 0.666 4.624 3.960 -0.002 0.000 0.290 281 G C -2.088 172.377 174.900 -0.725 0.000 1.425 281 G CA -0.683 44.088 45.100 -0.547 0.000 0.807 281 G HN 0.482 nan 8.290 nan 0.000 0.482 282 F N 0.755 120.627 119.950 -0.130 0.000 2.434 282 F HA 0.514 5.039 4.527 -0.003 0.000 0.355 282 F C 0.746 176.377 175.800 -0.282 0.000 1.115 282 F CA -0.934 56.887 58.000 -0.299 0.000 1.010 282 F CB 1.858 40.569 39.000 -0.482 0.000 1.234 282 F HN 0.115 nan 8.300 nan 0.000 0.439 283 R N 4.103 124.545 120.500 -0.097 0.000 2.401 283 R HA 0.202 4.540 4.340 -0.002 0.000 0.299 283 R C -2.362 173.878 176.300 -0.101 0.000 1.064 283 R CA -1.496 54.562 56.100 -0.071 0.000 1.000 283 R CB 0.142 30.431 30.300 -0.018 0.000 0.973 283 R HN 0.249 nan 8.270 nan 0.000 0.438 284 P HA 0.021 nan 4.420 nan 0.000 0.260 284 P C -0.426 176.890 177.300 0.028 0.000 1.651 284 P CA -0.063 63.017 63.100 -0.033 0.000 1.139 284 P CB 0.366 32.098 31.700 0.055 0.000 1.756 285 V N 5.114 125.044 119.914 0.026 0.000 2.508 285 V HA 0.258 4.377 4.120 -0.002 0.000 0.281 285 V C 0.979 177.143 176.094 0.116 0.000 1.041 285 V CA 0.198 62.576 62.300 0.130 0.000 1.016 285 V CB 0.017 31.948 31.823 0.180 0.000 0.984 285 V HN 0.472 nan 8.190 nan 0.000 0.478 286 R N 3.894 124.478 120.500 0.139 0.000 2.604 286 R HA 0.338 4.677 4.340 -0.002 0.000 0.270 286 R C -2.163 174.217 176.300 0.132 0.000 1.052 286 R CA -1.422 54.744 56.100 0.110 0.000 0.902 286 R CB 2.557 32.897 30.300 0.067 0.000 1.233 286 R HN 0.385 nan 8.270 nan 0.000 0.455 287 P HA -0.188 nan 4.420 nan 0.000 0.218 287 P C -0.606 176.761 177.300 0.111 0.000 1.146 287 P CA 1.243 64.407 63.100 0.107 0.000 0.813 287 P CB 0.253 31.993 31.700 0.067 0.000 0.778 288 Q N -2.367 117.481 119.800 0.079 0.000 2.522 288 Q HA 0.349 4.688 4.340 -0.002 0.000 0.285 288 Q C -1.073 174.930 176.000 0.005 0.000 0.982 288 Q CA -0.958 54.888 55.803 0.072 0.000 0.805 288 Q CB 0.544 29.309 28.738 0.045 0.000 1.457 288 Q HN -0.149 nan 8.270 nan 0.000 0.394 289 I N 1.489 122.056 120.570 -0.006 0.000 2.648 289 I HA 0.123 4.292 4.170 -0.002 0.000 0.284 289 I C 0.521 176.544 176.117 -0.157 0.000 1.153 289 I CA 0.004 61.203 61.300 -0.169 0.000 1.426 289 I CB 0.365 38.248 38.000 -0.196 0.000 1.381 289 I HN 0.492 nan 8.210 nan 0.000 0.571 290 R N 6.156 126.435 120.500 -0.368 0.000 2.205 290 R HA 0.375 4.714 4.340 -0.002 0.000 0.342 290 R C -1.327 174.827 176.300 -0.243 0.000 1.058 290 R CA -0.600 55.283 56.100 -0.363 0.000 0.904 290 R CB 0.366 30.253 30.300 -0.689 0.000 1.089 290 R HN 0.427 nan 8.270 nan 0.000 0.471 291 L N 5.666 126.859 121.223 -0.050 0.000 2.490 291 L HA 0.343 4.682 4.340 -0.002 0.000 0.256 291 L C -1.368 175.542 176.870 0.067 0.000 1.089 291 L CA -0.082 54.760 54.840 0.005 0.000 0.916 291 L CB 0.880 42.907 42.059 -0.053 0.000 1.188 291 L HN 0.757 nan 8.230 nan 0.000 0.476 292 E N 2.493 122.741 120.200 0.080 0.000 2.423 292 E HA 0.556 4.905 4.350 -0.002 0.000 0.280 292 E C -1.215 175.446 176.600 0.101 0.000 1.030 292 E CA -1.147 55.306 56.400 0.088 0.000 0.812 292 E CB 1.605 31.350 29.700 0.076 0.000 1.313 292 E HN 0.287 nan 8.360 nan 0.000 0.456 293 R N 0.460 121.001 120.500 0.068 0.000 2.500 293 R HA 0.445 4.783 4.340 -0.002 0.000 0.275 293 R C -0.443 175.896 176.300 0.064 0.000 1.051 293 R CA -0.450 55.673 56.100 0.038 0.000 1.088 293 R CB 1.255 31.559 30.300 0.005 0.000 1.063 293 R HN 0.685 nan 8.270 nan 0.000 0.511 294 E N 0.883 121.103 120.200 0.034 0.000 2.390 294 E HA 0.122 4.470 4.350 -0.002 0.000 0.277 294 E C -1.485 175.110 176.600 -0.009 0.000 0.939 294 E CA -0.773 55.657 56.400 0.050 0.000 0.769 294 E CB 1.618 31.406 29.700 0.147 0.000 1.251 294 E HN 0.313 nan 8.360 nan 0.000 0.450 295 Q N 2.683 122.486 119.800 0.005 0.000 2.325 295 Q HA 0.347 4.685 4.340 -0.002 0.000 0.262 295 Q C -0.829 175.175 176.000 0.007 0.000 0.968 295 Q CA -0.858 54.937 55.803 -0.012 0.000 0.877 295 Q CB 1.826 30.559 28.738 -0.008 0.000 1.253 295 Q HN 0.482 nan 8.270 nan 0.000 0.448 296 L N 2.882 124.101 121.223 -0.008 0.000 2.290 296 L HA 0.252 4.591 4.340 -0.002 0.000 0.284 296 L C 0.355 177.240 176.870 0.026 0.000 1.078 296 L CA -0.100 54.757 54.840 0.027 0.000 0.815 296 L CB 0.621 42.692 42.059 0.019 0.000 1.162 296 L HN 0.405 nan 8.230 nan 0.000 0.435 297 R N 2.091 122.614 120.500 0.039 0.000 4.779 297 R HA 0.121 4.460 4.340 -0.002 0.000 0.217 297 R C -0.063 176.255 176.300 0.029 0.000 1.934 297 R CA 0.059 56.175 56.100 0.028 0.000 1.623 297 R CB -0.574 29.743 30.300 0.028 0.000 1.364 297 R HN 0.561 nan 8.270 nan 0.000 0.799 298 T N 0.210 114.781 114.554 0.028 0.000 2.794 298 T HA 0.474 4.823 4.350 -0.002 0.000 0.304 298 T C 0.784 175.495 174.700 0.018 0.000 0.973 298 T CA 0.753 62.871 62.100 0.030 0.000 0.972 298 T CB -0.024 68.868 68.868 0.040 0.000 0.952 298 T HN 0.707 nan 8.240 nan 0.000 0.509 299 G N 6.955 115.764 108.800 0.016 0.000 2.525 299 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.248 299 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.248 299 G C -1.265 173.639 174.900 0.006 0.000 1.238 299 G CA -0.141 44.965 45.100 0.010 0.000 0.926 299 G HN 0.566 nan 8.290 nan 0.000 0.574 300 P HA 0.089 nan 4.420 nan 0.000 0.214 300 P C 1.028 178.327 177.300 -0.003 0.000 1.162 300 P CA 2.084 65.184 63.100 -0.000 0.000 0.879 300 P CB -0.338 31.361 31.700 -0.001 0.000 0.786 301 S N 0.590 116.287 115.700 -0.006 0.000 2.501 301 S HA 0.449 4.918 4.470 -0.002 0.000 0.301 301 S C -0.132 174.462 174.600 -0.011 0.000 1.096 301 S CA -1.006 57.187 58.200 -0.011 0.000 1.063 301 S CB 0.946 64.136 63.200 -0.016 0.000 1.042 301 S HN 0.099 nan 8.310 nan 0.000 0.494 302 N N 0.707 119.399 118.700 -0.014 0.000 2.530 302 N HA 0.405 5.143 4.740 -0.002 0.000 0.277 302 N C -0.160 175.332 175.510 -0.029 0.000 1.168 302 N CA -0.622 52.419 53.050 -0.015 0.000 0.979 302 N CB 0.203 38.684 38.487 -0.011 0.000 1.141 302 N HN 0.751 nan 8.380 nan 0.000 0.459 303 T N -1.851 112.684 114.554 -0.032 0.000 2.907 303 T HA 0.342 4.690 4.350 -0.002 0.000 0.284 303 T C -0.057 174.595 174.700 -0.080 0.000 1.004 303 T CA -0.932 61.136 62.100 -0.054 0.000 1.063 303 T CB 1.081 69.919 68.868 -0.050 0.000 0.992 303 T HN 0.373 nan 8.240 nan 0.000 0.483 304 E N 1.259 121.400 120.200 -0.099 0.000 2.349 304 E HA 0.499 4.847 4.350 -0.002 0.000 0.265 304 E C -0.639 175.863 176.600 -0.163 0.000 1.064 304 E CA -0.597 55.732 56.400 -0.119 0.000 0.886 304 E CB 1.655 31.277 29.700 -0.130 0.000 1.036 304 E HN 0.516 nan 8.360 nan 0.000 0.413 305 V N 3.366 123.166 119.914 -0.190 0.000 2.612 305 V HA 0.321 4.440 4.120 -0.002 0.000 0.301 305 V C -0.191 175.751 176.094 -0.253 0.000 1.059 305 V CA -0.609 61.502 62.300 -0.316 0.000 0.886 305 V CB 1.543 33.055 31.823 -0.519 0.000 1.007 305 V HN 0.482 nan 8.190 nan 0.000 0.426 306 I N 4.133 124.573 120.570 -0.217 0.000 2.306 306 I HA 0.403 4.572 4.170 -0.002 0.000 0.288 306 I C -0.183 175.853 176.117 -0.136 0.000 1.036 306 I CA -0.447 60.785 61.300 -0.113 0.000 1.221 306 I CB 0.652 38.643 38.000 -0.016 0.000 1.385 306 I HN 0.635 nan 8.210 nan 0.000 0.472 307 H N 4.881 123.972 119.070 0.035 0.000 2.690 307 H HA 0.243 4.798 4.556 -0.002 0.000 0.314 307 H C -0.047 175.323 175.328 0.070 0.000 1.069 307 H CA 0.037 56.158 56.048 0.121 0.000 1.436 307 H CB 0.634 30.488 29.762 0.153 0.000 1.462 307 H HN 0.424 nan 8.280 nan 0.000 0.511 308 N N 3.644 122.513 118.700 0.283 0.000 2.675 308 N HA 0.112 4.851 4.740 -0.002 0.000 0.254 308 N C -1.925 173.832 175.510 0.411 0.000 1.224 308 N CA -0.630 52.545 53.050 0.209 0.000 0.777 308 N CB 0.164 38.733 38.487 0.136 0.000 1.256 308 N HN 0.556 nan 8.380 nan 0.000 0.531 309 Y N -0.984 119.464 120.300 0.246 0.000 2.670 309 Y HA 0.706 5.255 4.550 -0.002 0.000 0.334 309 Y C 0.484 176.391 175.900 0.012 0.000 1.185 309 Y CA -0.933 57.317 58.100 0.250 0.000 1.053 309 Y CB 0.848 39.435 38.460 0.212 0.000 1.298 309 Y HN 0.274 nan 8.280 nan 0.000 0.459 310 G N 1.284 110.229 108.800 0.242 0.000 2.467 310 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.242 310 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.242 310 G C -0.625 174.144 174.900 -0.219 0.000 1.127 310 G CA 0.204 45.316 45.100 0.019 0.000 0.924 310 G HN 1.061 nan 8.290 nan 0.000 0.499 311 H N -0.321 118.675 119.070 -0.123 0.000 2.539 311 H HA 0.443 4.997 4.556 -0.002 0.000 0.269 311 H C 2.106 176.991 175.328 -0.738 0.000 0.980 311 H CA 1.310 57.120 56.048 -0.397 0.000 1.152 311 H CB 0.498 30.109 29.762 -0.251 0.000 1.407 311 H HN 1.466 nan 8.280 nan 0.000 0.564 312 G N 0.447 109.104 108.800 -0.238 0.000 2.556 312 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.283 312 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.283 312 G C 1.172 176.060 174.900 -0.020 0.000 1.177 312 G CA 0.040 45.099 45.100 -0.068 0.000 0.978 312 G HN 0.592 nan 8.290 nan 0.000 0.554 313 G N -0.483 108.429 108.800 0.187 0.000 3.707 313 G HA2 0.553 4.511 3.960 -0.002 0.000 0.286 313 G HA3 0.553 4.511 3.960 -0.002 0.000 0.286 313 G C 0.320 175.293 174.900 0.123 0.000 1.112 313 G CA 1.103 46.352 45.100 0.248 0.000 0.861 313 G HN 1.585 nan 8.290 nan 0.000 0.534 314 Y N -3.574 116.680 120.300 -0.075 0.000 2.750 314 Y HA 0.437 4.986 4.550 -0.002 0.000 0.247 314 Y C 1.396 177.255 175.900 -0.068 0.000 1.098 314 Y CA -0.899 57.096 58.100 -0.175 0.000 1.120 314 Y CB 0.054 38.290 38.460 -0.372 0.000 1.210 314 Y HN -0.068 nan 8.280 nan 0.000 0.601 315 G N 1.558 110.293 108.800 -0.108 0.000 2.418 315 G HA2 -0.148 3.810 3.960 -0.002 0.000 0.217 315 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.217 315 G C 1.299 176.250 174.900 0.084 0.000 1.158 315 G CA 1.099 46.183 45.100 -0.027 0.000 0.771 315 G HN 0.342 nan 8.290 nan 0.000 0.545 316 L N 0.930 122.194 121.223 0.069 0.000 2.156 316 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 316 L C 2.989 180.024 176.870 0.275 0.000 1.095 316 L CA 1.600 56.528 54.840 0.147 0.000 0.770 316 L CB -1.567 40.502 42.059 0.018 0.000 0.914 316 L HN 0.186 nan 8.230 nan 0.000 0.439 317 T N -0.311 114.292 114.554 0.082 0.000 2.833 317 T HA -0.133 4.215 4.350 -0.002 0.000 0.269 317 T C 1.847 176.637 174.700 0.151 0.000 1.054 317 T CA 1.214 63.249 62.100 -0.109 0.000 1.135 317 T CB 0.112 68.635 68.868 -0.575 0.000 0.869 317 T HN 0.195 nan 8.240 nan 0.000 0.466 318 I N 0.062 120.768 120.570 0.227 0.000 4.227 318 I HA 0.095 4.264 4.170 -0.002 0.000 0.334 318 I C 1.966 178.203 176.117 0.200 0.000 1.341 318 I CA 0.006 61.479 61.300 0.288 0.000 1.123 318 I CB 0.171 38.419 38.000 0.412 0.000 1.097 318 I HN 0.334 nan 8.210 nan 0.000 0.399 319 H N -0.472 118.713 119.070 0.192 0.000 2.390 319 H HA -0.302 4.252 4.556 -0.002 0.000 0.298 319 H C 2.030 177.464 175.328 0.177 0.000 1.106 319 H CA 2.233 58.357 56.048 0.127 0.000 1.297 319 H CB -0.769 29.091 29.762 0.163 0.000 1.375 319 H HN 0.535 nan 8.280 nan 0.000 0.509 320 W N 2.390 123.227 121.300 -0.772 0.000 2.409 320 W HA -0.006 4.653 4.660 -0.003 0.000 0.299 320 W C 2.319 178.688 176.519 -0.250 0.000 1.203 320 W CA 1.297 58.341 57.345 -0.502 0.000 1.298 320 W CB -0.307 28.829 29.460 -0.539 0.000 1.127 320 W HN 0.432 nan 8.180 nan 0.000 0.528 321 G N 0.296 109.008 108.800 -0.147 0.000 2.408 321 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 321 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 321 G C 1.468 176.012 174.900 -0.593 0.000 1.150 321 G CA 1.325 46.299 45.100 -0.209 0.000 0.776 321 G HN 0.318 nan 8.290 nan 0.000 0.542 322 C N 0.921 119.880 119.300 -0.568 0.000 2.413 322 C HA 0.128 4.587 4.460 -0.002 0.000 0.276 322 C C 3.521 178.224 174.990 -0.479 0.000 1.248 322 C CA 0.956 59.557 59.018 -0.694 0.000 1.742 322 C CB -0.898 26.669 27.740 -0.287 0.000 2.017 322 C HN 0.558 nan 8.230 nan 0.000 0.481 323 A N -0.106 122.483 122.820 -0.385 0.000 1.968 323 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 323 A C 2.092 179.418 177.584 -0.429 0.000 1.169 323 A CA 1.131 52.965 52.037 -0.339 0.000 0.638 323 A CB -0.468 18.357 19.000 -0.291 0.000 0.812 323 A HN 0.621 nan 8.150 nan 0.000 0.446 324 L N -0.896 119.980 121.223 -0.578 0.000 2.056 324 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 324 L C 2.642 179.368 176.870 -0.241 0.000 1.078 324 L CA 1.654 56.221 54.840 -0.455 0.000 0.749 324 L CB -0.388 41.377 42.059 -0.490 0.000 0.901 324 L HN 0.469 nan 8.230 nan 0.000 0.433 325 E N 0.737 120.772 120.200 -0.275 0.000 2.051 325 E HA -0.198 4.150 4.350 -0.002 0.000 0.192 325 E C 2.118 178.661 176.600 -0.095 0.000 0.991 325 E CA 1.590 57.899 56.400 -0.153 0.000 0.799 325 E CB -0.146 29.387 29.700 -0.279 0.000 0.748 325 E HN 0.329 nan 8.360 nan 0.000 0.449 326 A N 1.134 123.865 122.820 -0.147 0.000 1.873 326 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 326 A C 2.524 180.127 177.584 0.032 0.000 1.193 326 A CA 2.691 54.695 52.037 -0.055 0.000 0.629 326 A CB -1.350 17.604 19.000 -0.077 0.000 0.826 326 A HN 0.433 nan 8.150 nan 0.000 0.447 327 A N -0.296 122.530 122.820 0.010 0.000 1.908 327 A HA -0.232 4.086 4.320 -0.002 0.000 0.218 327 A C 2.155 179.903 177.584 0.273 0.000 1.181 327 A CA 2.253 54.381 52.037 0.152 0.000 0.627 327 A CB -0.542 18.486 19.000 0.046 0.000 0.818 327 A HN 0.614 nan 8.150 nan 0.000 0.445 328 K N -0.237 120.245 120.400 0.137 0.000 2.032 328 K HA -0.118 4.200 4.320 -0.002 0.000 0.209 328 K C 1.886 178.557 176.600 0.117 0.000 1.048 328 K CA 1.634 58.005 56.287 0.139 0.000 0.927 328 K CB -0.365 32.183 32.500 0.080 0.000 0.712 328 K HN 0.485 nan 8.250 nan 0.000 0.441 329 L N 0.206 121.480 121.223 0.085 0.000 2.131 329 L HA -0.167 4.171 4.340 -0.002 0.000 0.210 329 L C 2.415 179.303 176.870 0.029 0.000 1.092 329 L CA 1.003 55.873 54.840 0.049 0.000 0.759 329 L CB -0.432 41.651 42.059 0.040 0.000 0.903 329 L HN 0.227 nan 8.230 nan 0.000 0.435 330 F N 0.863 120.772 119.950 -0.068 0.000 2.186 330 F HA -0.103 4.422 4.527 -0.003 0.000 0.299 330 F C 2.239 177.847 175.800 -0.320 0.000 1.090 330 F CA 1.428 59.324 58.000 -0.173 0.000 1.307 330 F CB -0.367 38.540 39.000 -0.155 0.000 1.019 330 F HN -0.023 nan 8.300 nan 0.000 0.489 331 G N 0.410 109.140 108.800 -0.117 0.000 2.422 331 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.218 331 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.218 331 G C 1.704 176.508 174.900 -0.159 0.000 1.146 331 G CA 0.444 45.443 45.100 -0.170 0.000 0.769 331 G HN 0.173 nan 8.290 nan 0.000 0.547 332 R N 0.387 120.825 120.500 -0.103 0.000 2.115 332 R HA 0.106 4.445 4.340 -0.002 0.000 0.230 332 R C 2.485 178.694 176.300 -0.151 0.000 1.111 332 R CA 0.445 56.492 56.100 -0.089 0.000 0.976 332 R CB -0.928 29.345 30.300 -0.046 0.000 0.870 332 R HN 0.454 nan 8.270 nan 0.000 0.445 333 I N 0.893 121.318 120.570 -0.242 0.000 2.226 333 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 333 I C 2.323 178.251 176.117 -0.316 0.000 1.100 333 I CA 1.232 62.353 61.300 -0.299 0.000 1.374 333 I CB -0.334 37.405 38.000 -0.436 0.000 1.057 333 I HN 0.041 nan 8.210 nan 0.000 0.413 334 L N 0.627 121.610 121.223 -0.400 0.000 2.017 334 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 334 L C 2.732 179.493 176.870 -0.182 0.000 1.073 334 L CA 1.850 56.491 54.840 -0.332 0.000 0.745 334 L CB -0.728 41.110 42.059 -0.368 0.000 0.894 334 L HN 0.374 nan 8.230 nan 0.000 0.432 335 E N 0.127 120.244 120.200 -0.137 0.000 2.077 335 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 335 E C 1.828 178.383 176.600 -0.076 0.000 0.989 335 E CA 1.274 57.626 56.400 -0.080 0.000 0.800 335 E CB -0.352 29.318 29.700 -0.050 0.000 0.746 335 E HN 0.511 nan 8.360 nan 0.000 0.452 336 E N 1.168 121.314 120.200 -0.090 0.000 2.077 336 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 336 E C 1.794 178.346 176.600 -0.080 0.000 0.989 336 E CA 0.955 57.309 56.400 -0.077 0.000 0.800 336 E CB -0.057 29.594 29.700 -0.082 0.000 0.746 336 E HN 0.129 nan 8.360 nan 0.000 0.452 337 K N 0.905 121.241 120.400 -0.106 0.000 2.551 337 K HA -0.034 4.285 4.320 -0.002 0.000 0.192 337 K C -0.535 176.019 176.600 -0.077 0.000 1.027 337 K CA 0.190 56.419 56.287 -0.097 0.000 1.059 337 K CB 0.047 32.470 32.500 -0.129 0.000 0.831 337 K HN -0.053 nan 8.250 nan 0.000 0.508 338 K N -0.008 120.350 120.400 -0.069 0.000 3.419 338 K HA -0.183 4.136 4.320 -0.002 0.000 0.272 338 K C -0.430 176.140 176.600 -0.049 0.000 0.973 338 K CA 0.113 56.370 56.287 -0.051 0.000 0.749 338 K CB -0.856 31.621 32.500 -0.038 0.000 1.403 338 K HN 0.097 nan 8.250 nan 0.000 0.456 339 L N -0.538 120.648 121.223 -0.061 0.000 3.521 339 L HA 0.071 4.410 4.340 -0.002 0.000 0.323 339 L C 0.464 177.310 176.870 -0.040 0.000 1.268 339 L CA 0.292 55.100 54.840 -0.054 0.000 1.064 339 L CB 1.172 43.185 42.059 -0.076 0.000 1.455 339 L HN 0.419 nan 8.230 nan 0.000 0.622 340 S N 0.000 115.680 115.700 -0.034 0.000 2.498 340 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 340 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 340 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 340 S HN 0.000 nan 8.310 nan 0.000 0.517