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 3ip3_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLKICVIGSS GHFRYALEGL DEECSITGIA PGVPEEDLSK LEKAISEXNI DATA SEQUENCE KPKKYNNWWE XLEKEKPDIL VINTVFSLNG KILLEALERK IHAFVEKPIA DATA SEQUENCE TTFEDLEKIR SVYQKVRNEV FFTAXFGIRY RPHFLTAKKL VSEGAVGEIR DATA SEQUENCE LVNTQKSYKL GQRPDFYKKR ETYGGTIPWV GIHAIDWIHW ITGKKFLSVY DATA SEQUENCE ATHSRLHNSG HGELETTALC HFTLENEVFA SLSIDYLRPQ GAPTHDDDRX DATA SEQUENCE RIVGTRGIVE VINERVFLTD EKGHREVPLV EKGQIFEDFL REIRGQGKCX DATA SEQUENCE VTPEDSILTT EIALKARLSA DTGQIVLI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.631 174.600 0.051 0.000 1.055 1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1 S CB 0.000 63.222 63.200 0.036 0.000 0.593 2 L N 4.371 125.632 121.223 0.063 0.000 2.333 2 L HA 0.580 4.924 4.340 0.005 0.000 0.280 2 L C -0.225 176.709 176.870 0.106 0.000 1.004 2 L CA -0.713 54.180 54.840 0.089 0.000 0.820 2 L CB 1.923 44.038 42.059 0.094 0.000 1.247 2 L HN 0.504 nan 8.230 nan 0.000 0.416 3 K N 4.535 125.001 120.400 0.110 0.000 2.248 3 K HA 0.567 4.890 4.320 0.005 0.000 0.281 3 K C -0.837 175.843 176.600 0.132 0.000 1.054 3 K CA -0.213 56.139 56.287 0.108 0.000 0.903 3 K CB 1.432 33.986 32.500 0.089 0.000 1.077 3 K HN 0.432 nan 8.250 nan 0.000 0.474 4 I N 3.040 123.689 120.570 0.131 0.000 2.404 4 I HA 0.253 4.427 4.170 0.005 0.000 0.293 4 I C -0.371 175.803 176.117 0.095 0.000 0.992 4 I CA -0.816 60.569 61.300 0.143 0.000 1.149 4 I CB 1.565 39.669 38.000 0.173 0.000 1.315 4 I HN 0.597 nan 8.210 nan 0.000 0.446 5 C N 5.414 124.761 119.300 0.079 0.000 2.454 5 C HA 0.696 5.159 4.460 0.005 0.000 0.336 5 C C 0.013 175.013 174.990 0.018 0.000 1.189 5 C CA -0.580 58.464 59.018 0.042 0.000 1.877 5 C CB 1.795 29.549 27.740 0.022 0.000 2.348 5 C HN 0.443 nan 8.230 nan 0.000 0.508 6 V N 3.418 123.328 119.914 -0.007 0.000 2.487 6 V HA 0.496 4.619 4.120 0.005 0.000 0.298 6 V C -0.392 175.663 176.094 -0.064 0.000 1.028 6 V CA -0.230 62.045 62.300 -0.042 0.000 0.860 6 V CB 1.474 33.257 31.823 -0.067 0.000 0.991 6 V HN 0.686 nan 8.190 nan 0.000 0.427 7 I N 4.385 124.891 120.570 -0.108 0.000 2.355 7 I HA 0.766 4.939 4.170 0.005 0.000 0.288 7 I C 0.710 176.740 176.117 -0.146 0.000 0.999 7 I CA 0.033 61.241 61.300 -0.155 0.000 1.163 7 I CB 1.369 39.181 38.000 -0.314 0.000 1.316 7 I HN 0.922 nan 8.210 nan 0.000 0.454 8 G N 4.017 112.750 108.800 -0.113 0.000 2.707 8 G HA2 -0.129 3.835 3.960 0.005 0.000 0.686 8 G HA3 -0.129 3.835 3.960 0.005 0.000 0.686 8 G C -0.145 174.712 174.900 -0.072 0.000 1.315 8 G CA -0.108 44.941 45.100 -0.085 0.000 0.832 8 G HN 0.632 nan 8.290 nan 0.000 0.573 9 S N -1.076 114.616 115.700 -0.012 0.000 3.093 9 S HA 0.499 4.972 4.470 0.005 0.000 0.251 9 S C 1.063 175.793 174.600 0.217 0.000 0.905 9 S CA 0.931 59.141 58.200 0.017 0.000 1.124 9 S CB -0.194 62.941 63.200 -0.108 0.000 1.124 9 S HN 1.298 nan 8.310 nan 0.000 0.574 10 S N 0.473 116.307 115.700 0.223 0.000 2.578 10 S HA 0.498 4.971 4.470 0.005 0.000 0.231 10 S C 0.694 175.521 174.600 0.378 0.000 0.994 10 S CA -0.017 58.363 58.200 0.299 0.000 0.956 10 S CB 1.034 64.415 63.200 0.301 0.000 0.870 10 S HN 0.668 nan 8.310 nan 0.000 0.494 11 G N 0.127 109.105 108.800 0.297 0.000 3.135 11 G HA2 0.468 4.431 3.960 0.005 0.000 0.278 11 G HA3 0.468 4.431 3.960 0.005 0.000 0.278 11 G C -1.373 173.495 174.900 -0.055 0.000 1.302 11 G CA -0.736 44.498 45.100 0.224 0.000 0.880 11 G HN 0.329 nan 8.290 nan 0.000 0.574 12 H N 0.977 120.042 119.070 -0.009 0.000 2.638 12 H HA 0.199 4.758 4.556 0.005 0.000 0.232 12 H C 1.345 176.501 175.328 -0.288 0.000 1.756 12 H CA -0.399 55.480 56.048 -0.282 0.000 1.234 12 H CB -0.613 28.972 29.762 -0.295 0.000 1.616 12 H HN 0.416 nan 8.280 nan 0.000 0.510 13 F N -0.681 119.257 119.950 -0.020 0.000 2.250 13 F HA -0.147 4.383 4.527 0.005 0.000 0.301 13 F C 1.945 177.724 175.800 -0.035 0.000 1.077 13 F CA 0.683 58.667 58.000 -0.028 0.000 1.348 13 F CB -0.236 38.734 39.000 -0.050 0.000 1.040 13 F HN 0.095 nan 8.300 nan 0.000 0.509 14 R N -0.190 119.987 120.500 -0.539 0.000 2.170 14 R HA -0.201 4.142 4.340 0.005 0.000 0.242 14 R C 1.958 178.209 176.300 -0.081 0.000 1.145 14 R CA 1.677 57.610 56.100 -0.279 0.000 0.984 14 R CB -0.928 29.114 30.300 -0.430 0.000 0.869 14 R HN 0.367 nan 8.270 nan 0.000 0.455 15 Y N 0.462 120.763 120.300 0.002 0.000 2.193 15 Y HA -0.240 4.313 4.550 0.005 0.000 0.285 15 Y C 2.506 178.403 175.900 -0.005 0.000 1.166 15 Y CA 1.089 59.238 58.100 0.082 0.000 1.181 15 Y CB -0.725 37.883 38.460 0.246 0.000 0.976 15 Y HN 0.108 nan 8.280 nan 0.000 0.520 16 A N -0.129 122.692 122.820 0.002 0.000 1.854 16 A HA -0.081 4.243 4.320 0.005 0.000 0.214 16 A C 2.321 179.729 177.584 -0.294 0.000 1.192 16 A CA 1.307 52.929 52.037 -0.692 0.000 0.611 16 A CB -1.059 17.455 19.000 -0.810 0.000 0.832 16 A HN 0.401 nan 8.150 nan 0.000 0.442 17 L N -0.425 120.762 121.223 -0.060 0.000 1.990 17 L HA -0.237 4.107 4.340 0.005 0.000 0.213 17 L C 2.260 179.167 176.870 0.061 0.000 1.072 17 L CA 1.894 56.753 54.840 0.031 0.000 0.755 17 L CB -0.857 41.263 42.059 0.102 0.000 0.889 17 L HN 0.447 nan 8.230 nan 0.000 0.432 18 E N -0.159 120.082 120.200 0.068 0.000 2.516 18 E HA -0.064 4.290 4.350 0.005 0.000 0.199 18 E C 1.676 178.345 176.600 0.114 0.000 1.069 18 E CA 0.496 56.947 56.400 0.085 0.000 0.876 18 E CB -0.024 29.725 29.700 0.082 0.000 0.843 18 E HN 0.542 nan 8.360 nan 0.000 0.530 19 G N 0.226 109.125 108.800 0.166 0.000 3.192 19 G HA2 0.175 4.139 3.960 0.005 0.000 0.239 19 G HA3 0.175 4.139 3.960 0.005 0.000 0.239 19 G C 0.333 175.385 174.900 0.254 0.000 1.084 19 G CA -0.394 44.840 45.100 0.224 0.000 0.784 19 G HN -0.005 nan 8.290 nan 0.000 0.540 20 L N 1.657 123.013 121.223 0.222 0.000 2.439 20 L HA 0.379 4.722 4.340 0.005 0.000 0.269 20 L C 0.419 177.356 176.870 0.111 0.000 1.179 20 L CA -0.349 54.606 54.840 0.193 0.000 0.828 20 L CB 0.986 43.131 42.059 0.144 0.000 1.106 20 L HN 0.364 nan 8.230 nan 0.000 0.467 21 D N -0.567 119.886 120.400 0.088 0.000 2.784 21 D HA 0.178 4.821 4.640 0.005 0.000 0.256 21 D C 0.537 176.867 176.300 0.049 0.000 1.129 21 D CA -0.639 53.393 54.000 0.053 0.000 1.102 21 D CB 0.513 41.330 40.800 0.027 0.000 1.330 21 D HN 0.322 nan 8.370 nan 0.000 0.626 22 E N -0.902 119.318 120.200 0.034 0.000 2.077 22 E HA -0.095 4.258 4.350 0.005 0.000 0.193 22 E C 0.894 177.514 176.600 0.034 0.000 0.989 22 E CA 1.177 57.596 56.400 0.031 0.000 0.800 22 E CB 0.041 29.754 29.700 0.021 0.000 0.746 22 E HN 0.373 nan 8.360 nan 0.000 0.452 23 E N -0.610 119.608 120.200 0.030 0.000 2.368 23 E HA 0.094 4.447 4.350 0.005 0.000 0.188 23 E C -0.533 176.095 176.600 0.047 0.000 1.061 23 E CA -0.021 56.398 56.400 0.031 0.000 0.933 23 E CB -0.316 29.394 29.700 0.016 0.000 1.091 23 E HN 0.151 nan 8.360 nan 0.000 0.458 24 C N 0.781 120.119 119.300 0.064 0.000 2.493 24 C HA 0.704 5.167 4.460 0.005 0.000 0.326 24 C C 0.277 175.319 174.990 0.087 0.000 1.200 24 C CA -0.883 58.191 59.018 0.094 0.000 1.739 24 C CB 1.245 29.066 27.740 0.134 0.000 2.300 24 C HN 0.282 nan 8.230 nan 0.000 0.500 25 S N 1.105 116.861 115.700 0.093 0.000 2.548 25 S HA 0.637 5.110 4.470 0.005 0.000 0.276 25 S C -1.124 173.528 174.600 0.087 0.000 1.129 25 S CA -0.517 57.731 58.200 0.081 0.000 0.931 25 S CB 0.663 63.903 63.200 0.067 0.000 1.068 25 S HN 0.597 nan 8.310 nan 0.000 0.480 26 I N 3.487 124.101 120.570 0.074 0.000 2.294 26 I HA 0.152 4.325 4.170 0.005 0.000 0.295 26 I C 1.586 177.742 176.117 0.064 0.000 1.098 26 I CA -0.332 61.007 61.300 0.065 0.000 1.277 26 I CB 0.835 38.860 38.000 0.042 0.000 1.434 26 I HN 1.016 nan 8.210 nan 0.000 0.498 27 T N 1.138 115.737 114.554 0.076 0.000 3.051 27 T HA 0.184 4.538 4.350 0.005 0.000 0.255 27 T C 0.779 175.551 174.700 0.120 0.000 1.085 27 T CA 0.047 62.200 62.100 0.088 0.000 1.109 27 T CB 0.358 69.281 68.868 0.090 0.000 0.921 27 T HN 0.593 nan 8.240 nan 0.000 0.488 28 G N 1.282 110.148 108.800 0.109 0.000 2.719 28 G HA2 0.652 4.615 3.960 0.005 0.000 0.298 28 G HA3 0.652 4.615 3.960 0.005 0.000 0.298 28 G C -1.297 173.666 174.900 0.104 0.000 1.411 28 G CA -1.229 43.965 45.100 0.158 0.000 0.991 28 G HN 0.675 nan 8.290 nan 0.000 0.509 29 I N -1.122 119.531 120.570 0.138 0.000 2.828 29 I HA 0.973 5.146 4.170 0.005 0.000 0.302 29 I C -0.373 175.820 176.117 0.125 0.000 1.101 29 I CA -1.396 59.946 61.300 0.070 0.000 1.031 29 I CB 2.557 40.559 38.000 0.002 0.000 1.231 29 I HN 0.891 nan 8.210 nan 0.000 0.427 30 A N 4.615 127.480 122.820 0.075 0.000 2.589 30 A HA 0.855 5.178 4.320 0.005 0.000 0.296 30 A C -3.087 174.530 177.584 0.056 0.000 1.062 30 A CA -1.292 50.815 52.037 0.116 0.000 0.686 30 A CB 1.582 20.695 19.000 0.187 0.000 1.282 30 A HN 0.587 nan 8.150 nan 0.000 0.404 31 P HA 0.243 nan 4.420 nan 0.000 0.274 31 P C 0.731 178.059 177.300 0.046 0.000 1.246 31 P CA 0.433 63.551 63.100 0.030 0.000 0.795 31 P CB 1.062 32.788 31.700 0.043 0.000 1.006 32 G N 0.308 109.083 108.800 -0.043 0.000 2.595 32 G HA2 0.198 4.162 3.960 0.005 0.000 0.213 32 G HA3 0.198 4.162 3.960 0.005 0.000 0.213 32 G C 0.368 175.292 174.900 0.040 0.000 1.141 32 G CA 0.354 45.391 45.100 -0.104 0.000 0.806 32 G HN 0.569 nan 8.290 nan 0.000 0.530 33 V N -3.709 116.215 119.914 0.017 0.000 2.914 33 V HA 0.604 4.727 4.120 0.005 0.000 0.314 33 V C -1.734 174.391 176.094 0.052 0.000 1.084 33 V CA -2.063 60.261 62.300 0.040 0.000 0.963 33 V CB 1.743 33.551 31.823 -0.024 0.000 1.025 33 V HN -0.072 nan 8.190 nan 0.000 0.432 34 P HA -0.234 nan 4.420 nan 0.000 0.218 34 P C 1.252 178.573 177.300 0.034 0.000 1.165 34 P CA 2.047 65.176 63.100 0.049 0.000 0.922 34 P CB 0.201 31.924 31.700 0.040 0.000 0.794 35 E N 0.187 120.402 120.200 0.025 0.000 2.479 35 E HA -0.062 4.292 4.350 0.005 0.000 0.193 35 E C 0.236 176.848 176.600 0.020 0.000 1.049 35 E CA -0.069 56.342 56.400 0.019 0.000 0.870 35 E CB -0.219 29.491 29.700 0.016 0.000 0.944 35 E HN 0.341 nan 8.360 nan 0.000 0.492 36 E N 1.890 122.102 120.200 0.019 0.000 2.558 36 E HA -0.125 4.228 4.350 0.005 0.000 0.255 36 E C -0.403 176.207 176.600 0.017 0.000 0.968 36 E CA -0.079 56.333 56.400 0.020 0.000 0.939 36 E CB 0.348 30.047 29.700 -0.000 0.000 0.921 36 E HN 0.026 nan 8.360 nan 0.000 0.477 37 D N 5.068 125.482 120.400 0.024 0.000 2.342 37 D HA -0.024 4.619 4.640 0.005 0.000 0.260 37 D C 0.425 176.727 176.300 0.002 0.000 1.278 37 D CA 0.154 54.160 54.000 0.011 0.000 0.910 37 D CB 0.494 41.300 40.800 0.010 0.000 1.079 37 D HN 0.497 nan 8.370 nan 0.000 0.496 38 L N 3.028 124.240 121.223 -0.018 0.000 2.629 38 L HA 0.036 4.379 4.340 0.005 0.000 0.230 38 L C 2.042 178.872 176.870 -0.066 0.000 1.151 38 L CA -0.221 54.587 54.840 -0.053 0.000 0.924 38 L CB -0.144 41.879 42.059 -0.059 0.000 1.137 38 L HN 0.306 nan 8.230 nan 0.000 0.457 39 S N 0.740 116.421 115.700 -0.031 0.000 2.359 39 S HA -0.216 4.257 4.470 0.005 0.000 0.223 39 S C 1.949 176.539 174.600 -0.018 0.000 1.039 39 S CA 1.593 59.779 58.200 -0.023 0.000 1.042 39 S CB -0.023 63.172 63.200 -0.007 0.000 0.915 39 S HN 0.441 nan 8.310 nan 0.000 0.439 40 K N 0.498 120.911 120.400 0.021 0.000 2.063 40 K HA -0.125 4.198 4.320 0.005 0.000 0.208 40 K C 2.145 178.765 176.600 0.033 0.000 1.048 40 K CA 1.292 57.647 56.287 0.112 0.000 0.928 40 K CB -0.389 32.269 32.500 0.263 0.000 0.713 40 K HN 0.229 nan 8.250 nan 0.000 0.442 41 L N 1.707 122.743 121.223 -0.312 0.000 2.072 41 L HA -0.111 4.232 4.340 0.005 0.000 0.205 41 L C 1.861 178.549 176.870 -0.304 0.000 1.079 41 L CA 1.702 56.102 54.840 -0.733 0.000 0.752 41 L CB -0.197 41.312 42.059 -0.916 0.000 0.906 41 L HN 0.094 nan 8.230 nan 0.000 0.436 42 E N -0.564 119.530 120.200 -0.175 0.000 2.077 42 E HA -0.204 4.149 4.350 0.005 0.000 0.193 42 E C 2.005 178.575 176.600 -0.050 0.000 0.989 42 E CA 1.084 57.427 56.400 -0.094 0.000 0.800 42 E CB -0.004 29.657 29.700 -0.064 0.000 0.746 42 E HN 0.306 nan 8.360 nan 0.000 0.452 43 K N 0.433 120.816 120.400 -0.027 0.000 2.057 43 K HA -0.101 4.222 4.320 0.005 0.000 0.207 43 K C 2.078 178.691 176.600 0.023 0.000 1.049 43 K CA 1.224 57.514 56.287 0.005 0.000 0.931 43 K CB -0.563 31.949 32.500 0.021 0.000 0.714 43 K HN 0.113 nan 8.250 nan 0.000 0.440 44 A N 1.990 124.838 122.820 0.046 0.000 1.933 44 A HA -0.131 4.192 4.320 0.005 0.000 0.218 44 A C 2.203 179.816 177.584 0.047 0.000 1.175 44 A CA 1.644 53.736 52.037 0.091 0.000 0.628 44 A CB -0.681 18.469 19.000 0.249 0.000 0.814 44 A HN 0.437 nan 8.150 nan 0.000 0.444 45 I N -1.568 119.003 120.570 0.001 0.000 2.500 45 I HA -0.112 4.061 4.170 0.005 0.000 0.252 45 I C 2.390 178.510 176.117 0.005 0.000 1.142 45 I CA 1.589 62.888 61.300 -0.001 0.000 1.451 45 I CB -0.740 37.243 38.000 -0.028 0.000 1.093 45 I HN 0.317 nan 8.210 nan 0.000 0.430 46 S N 1.001 116.701 115.700 0.001 0.000 2.356 46 S HA -0.119 4.354 4.470 0.005 0.000 0.223 46 S C 1.012 175.619 174.600 0.012 0.000 1.032 46 S CA 0.412 58.615 58.200 0.004 0.000 1.005 46 S CB -0.828 62.372 63.200 0.000 0.000 0.867 46 S HN 0.603 nan 8.310 nan 0.000 0.449 50 I N 1.104 121.686 120.570 0.019 0.000 2.377 50 I HA 0.354 4.527 4.170 0.005 0.000 0.293 50 I C -0.575 175.550 176.117 0.015 0.000 0.987 50 I CA -0.248 61.065 61.300 0.021 0.000 1.185 50 I CB 1.473 39.490 38.000 0.027 0.000 1.341 50 I HN -0.067 nan 8.210 nan 0.000 0.455 51 K N 8.549 128.960 120.400 0.017 0.000 2.624 51 K HA 0.454 4.777 4.320 0.005 0.000 0.200 51 K C -2.408 174.204 176.600 0.019 0.000 1.036 51 K CA -1.242 55.052 56.287 0.012 0.000 1.029 51 K CB 0.965 33.471 32.500 0.010 0.000 1.317 51 K HN 0.456 nan 8.250 nan 0.000 0.555 52 P HA 0.201 nan 4.420 nan 0.000 0.281 52 P C -0.997 176.326 177.300 0.038 0.000 1.264 52 P CA -0.711 62.414 63.100 0.041 0.000 0.824 52 P CB 0.990 32.717 31.700 0.045 0.000 1.092 53 K N 1.196 121.637 120.400 0.068 0.000 2.322 53 K HA 0.098 4.421 4.320 0.005 0.000 0.283 53 K C 0.189 176.819 176.600 0.050 0.000 1.042 53 K CA -0.187 56.112 56.287 0.021 0.000 0.958 53 K CB 0.412 32.927 32.500 0.024 0.000 0.984 53 K HN 0.359 nan 8.250 nan 0.000 0.473 54 K N 4.059 124.427 120.400 -0.052 0.000 2.211 54 K HA 0.148 4.471 4.320 0.005 0.000 0.275 54 K C -1.435 175.114 176.600 -0.084 0.000 1.024 54 K CA -0.448 55.840 56.287 0.001 0.000 0.887 54 K CB 0.525 33.016 32.500 -0.016 0.000 1.084 54 K HN 0.365 nan 8.250 nan 0.000 0.463 55 Y N 2.861 123.176 120.300 0.025 0.000 2.377 55 Y HA 0.157 4.710 4.550 0.005 0.000 0.339 55 Y C 1.087 177.012 175.900 0.042 0.000 1.011 55 Y CA -0.689 57.433 58.100 0.037 0.000 1.093 55 Y CB 1.658 40.152 38.460 0.056 0.000 1.201 55 Y HN 0.691 nan 8.280 nan 0.000 0.455 56 N N 1.401 120.203 118.700 0.169 0.000 2.188 56 N HA -0.150 4.593 4.740 0.005 0.000 0.184 56 N C -0.217 175.386 175.510 0.155 0.000 1.018 56 N CA 0.960 54.084 53.050 0.124 0.000 0.858 56 N CB 0.050 38.582 38.487 0.076 0.000 0.989 56 N HN 0.568 nan 8.380 nan 0.000 0.426 57 N N 1.105 119.918 118.700 0.189 0.000 2.476 57 N HA 0.029 4.772 4.740 0.005 0.000 0.257 57 N C 1.218 176.806 175.510 0.131 0.000 0.970 57 N CA -0.682 52.448 53.050 0.134 0.000 0.938 57 N CB 0.207 38.748 38.487 0.090 0.000 1.144 57 N HN 0.242 nan 8.380 nan 0.000 0.500 58 W N 3.212 124.534 121.300 0.037 0.000 2.342 58 W HA -0.123 4.540 4.660 0.004 0.000 0.297 58 W C 0.379 176.829 176.519 -0.114 0.000 1.213 58 W CA 0.266 57.553 57.345 -0.096 0.000 1.251 58 W CB -0.747 28.599 29.460 -0.190 0.000 1.136 58 W HN 0.538 nan 8.180 nan 0.000 0.526 59 W N 1.720 122.611 121.300 -0.682 0.000 2.358 59 W HA -0.077 4.585 4.660 0.004 0.000 0.303 59 W C 1.863 178.208 176.519 -0.290 0.000 1.208 59 W CA 1.545 58.490 57.345 -0.667 0.000 1.274 59 W CB -0.554 28.442 29.460 -0.774 0.000 1.138 59 W HN -0.085 nan 8.180 nan 0.000 0.515 63 E N 0.770 120.975 120.200 0.008 0.000 2.110 63 E HA -0.152 4.201 4.350 0.005 0.000 0.193 63 E C 1.806 178.415 176.600 0.015 0.000 0.988 63 E CA 1.876 58.290 56.400 0.024 0.000 0.804 63 E CB 0.174 29.893 29.700 0.031 0.000 0.745 63 E HN 0.389 nan 8.360 nan 0.000 0.458 64 K N -0.408 119.986 120.400 -0.010 0.000 2.166 64 K HA 0.031 4.354 4.320 0.005 0.000 0.201 64 K C 1.774 178.400 176.600 0.043 0.000 1.052 64 K CA 0.892 57.204 56.287 0.043 0.000 0.969 64 K CB 0.191 32.775 32.500 0.139 0.000 0.761 64 K HN 0.040 nan 8.250 nan 0.000 0.459 65 E N 0.857 121.049 120.200 -0.014 0.000 2.385 65 E HA -0.010 4.344 4.350 0.005 0.000 0.194 65 E C -0.237 176.382 176.600 0.032 0.000 1.013 65 E CA 0.244 56.657 56.400 0.023 0.000 0.866 65 E CB 0.323 30.021 29.700 -0.004 0.000 0.832 65 E HN 0.055 nan 8.360 nan 0.000 0.500 66 K N 1.093 121.507 120.400 0.023 0.000 3.278 66 K HA -0.145 4.178 4.320 0.005 0.000 0.270 66 K C -2.352 174.278 176.600 0.051 0.000 0.955 66 K CA 0.454 56.764 56.287 0.038 0.000 0.723 66 K CB -2.027 30.498 32.500 0.042 0.000 1.382 66 K HN 0.299 nan 8.250 nan 0.000 0.461 67 P HA 0.102 nan 4.420 nan 0.000 0.272 67 P C 0.468 177.827 177.300 0.098 0.000 1.223 67 P CA -0.111 63.036 63.100 0.078 0.000 0.784 67 P CB 0.722 32.467 31.700 0.076 0.000 0.923 68 D N 0.682 121.162 120.400 0.133 0.000 2.194 68 D HA 0.078 4.721 4.640 0.005 0.000 0.204 68 D C 0.763 177.225 176.300 0.269 0.000 0.964 68 D CA 1.320 55.429 54.000 0.180 0.000 0.846 68 D CB 0.362 41.280 40.800 0.197 0.000 0.962 68 D HN 0.369 nan 8.370 nan 0.000 0.490 69 I N 0.813 121.547 120.570 0.272 0.000 2.647 69 I HA 0.225 4.398 4.170 0.005 0.000 0.295 69 I C -1.197 175.063 176.117 0.239 0.000 1.078 69 I CA -0.913 60.600 61.300 0.355 0.000 1.048 69 I CB 2.926 41.196 38.000 0.450 0.000 1.239 69 I HN -0.250 nan 8.210 nan 0.000 0.421 70 L N 6.582 127.937 121.223 0.219 0.000 2.333 70 L HA 0.532 4.875 4.340 0.005 0.000 0.280 70 L C -0.644 176.287 176.870 0.101 0.000 1.004 70 L CA -0.542 54.363 54.840 0.108 0.000 0.820 70 L CB 1.888 43.969 42.059 0.037 0.000 1.247 70 L HN 0.248 nan 8.230 nan 0.000 0.416 71 V N 6.474 126.417 119.914 0.049 0.000 2.364 71 V HA 0.408 4.531 4.120 0.005 0.000 0.272 71 V C 0.144 176.203 176.094 -0.058 0.000 1.036 71 V CA -0.301 62.013 62.300 0.024 0.000 0.880 71 V CB 1.053 32.882 31.823 0.009 0.000 0.991 71 V HN 0.508 nan 8.190 nan 0.000 0.460 72 I N 5.506 126.013 120.570 -0.104 0.000 2.354 72 I HA 0.428 4.601 4.170 0.005 0.000 0.286 72 I C -0.031 176.001 176.117 -0.141 0.000 1.007 72 I CA -0.233 60.966 61.300 -0.169 0.000 1.167 72 I CB 1.044 38.913 38.000 -0.220 0.000 1.320 72 I HN 0.878 nan 8.210 nan 0.000 0.458 73 N N 2.767 121.408 118.700 -0.098 0.000 2.732 73 N HA 0.222 4.966 4.740 0.005 0.000 0.235 73 N C -0.697 174.811 175.510 -0.003 0.000 1.466 73 N CA -0.559 52.485 53.050 -0.011 0.000 0.751 73 N CB 1.255 39.788 38.487 0.078 0.000 1.317 73 N HN 0.443 nan 8.380 nan 0.000 0.525 74 T N -0.511 113.990 114.554 -0.088 0.000 2.708 74 T HA 0.397 4.751 4.350 0.005 0.000 0.256 74 T C -0.288 174.221 174.700 -0.319 0.000 0.946 74 T CA -0.461 61.537 62.100 -0.170 0.000 1.039 74 T CB 0.769 69.494 68.868 -0.239 0.000 1.557 74 T HN 0.090 nan 8.240 nan 0.000 0.576 75 V N 3.294 122.839 119.914 -0.615 0.000 2.681 75 V HA -0.020 4.103 4.120 0.005 0.000 0.306 75 V C 1.344 177.061 176.094 -0.628 0.000 1.077 75 V CA 0.459 62.026 62.300 -1.222 0.000 1.224 75 V CB -0.414 30.853 31.823 -0.927 0.000 0.879 75 V HN 0.715 nan 8.190 nan 0.000 0.494 76 F N 2.807 122.333 119.950 -0.707 0.000 2.095 76 F HA -0.180 4.350 4.527 0.005 0.000 0.298 76 F C 2.635 178.270 175.800 -0.275 0.000 1.104 76 F CA 1.622 59.402 58.000 -0.367 0.000 1.232 76 F CB -1.554 37.270 39.000 -0.293 0.000 0.987 76 F HN 0.678 nan 8.300 nan 0.000 0.475 77 S N 0.329 115.982 115.700 -0.079 0.000 2.383 77 S HA -0.191 4.282 4.470 0.005 0.000 0.229 77 S C 1.974 176.506 174.600 -0.114 0.000 1.030 77 S CA 1.130 59.279 58.200 -0.085 0.000 1.002 77 S CB -1.061 62.094 63.200 -0.074 0.000 0.829 77 S HN 0.296 nan 8.310 nan 0.000 0.467 78 L N 2.430 123.555 121.223 -0.163 0.000 2.291 78 L HA 0.113 4.456 4.340 0.005 0.000 0.214 78 L C 1.875 178.621 176.870 -0.207 0.000 1.120 78 L CA 1.211 55.947 54.840 -0.174 0.000 0.799 78 L CB -1.048 40.886 42.059 -0.208 0.000 0.925 78 L HN 0.170 nan 8.230 nan 0.000 0.446 79 N N 0.254 118.840 118.700 -0.189 0.000 2.036 79 N HA -0.166 4.577 4.740 0.005 0.000 0.195 79 N C 1.775 177.155 175.510 -0.217 0.000 1.037 79 N CA 1.681 54.608 53.050 -0.205 0.000 0.855 79 N CB -0.818 37.578 38.487 -0.152 0.000 1.033 79 N HN 0.498 nan 8.380 nan 0.000 0.423 80 G N 1.305 109.998 108.800 -0.178 0.000 2.422 80 G HA2 -0.224 3.739 3.960 0.005 0.000 0.218 80 G HA3 -0.224 3.739 3.960 0.005 0.000 0.218 80 G C 1.612 176.410 174.900 -0.169 0.000 1.146 80 G CA 0.648 45.640 45.100 -0.179 0.000 0.769 80 G HN 0.343 nan 8.290 nan 0.000 0.547 81 K N -0.118 120.196 120.400 -0.143 0.000 2.057 81 K HA 0.082 4.405 4.320 0.005 0.000 0.206 81 K C 2.368 178.879 176.600 -0.149 0.000 1.050 81 K CA 0.850 57.078 56.287 -0.099 0.000 0.935 81 K CB -0.176 32.295 32.500 -0.050 0.000 0.715 81 K HN 0.328 nan 8.250 nan 0.000 0.439 82 I N 0.928 121.325 120.570 -0.289 0.000 2.439 82 I HA -0.213 3.961 4.170 0.005 0.000 0.251 82 I C 2.301 178.199 176.117 -0.364 0.000 1.139 82 I CA 0.372 61.375 61.300 -0.495 0.000 1.438 82 I CB -0.154 37.332 38.000 -0.857 0.000 1.085 82 I HN 0.093 nan 8.210 nan 0.000 0.427 83 L N 1.054 122.098 121.223 -0.299 0.000 2.012 83 L HA -0.235 4.108 4.340 0.005 0.000 0.210 83 L C 2.339 179.073 176.870 -0.227 0.000 1.073 83 L CA 1.816 56.490 54.840 -0.277 0.000 0.748 83 L CB -0.666 41.192 42.059 -0.336 0.000 0.891 83 L HN 0.169 nan 8.230 nan 0.000 0.431 84 L N -0.147 120.966 121.223 -0.182 0.000 2.013 84 L HA -0.242 4.101 4.340 0.005 0.000 0.212 84 L C 2.484 179.331 176.870 -0.039 0.000 1.073 84 L CA 2.322 57.101 54.840 -0.103 0.000 0.753 84 L CB -0.936 41.090 42.059 -0.055 0.000 0.890 84 L HN 0.506 nan 8.230 nan 0.000 0.432 85 E N -0.190 119.995 120.200 -0.025 0.000 2.110 85 E HA -0.149 4.204 4.350 0.005 0.000 0.193 85 E C 2.057 178.674 176.600 0.029 0.000 0.988 85 E CA 1.440 57.874 56.400 0.055 0.000 0.804 85 E CB -0.382 29.379 29.700 0.101 0.000 0.745 85 E HN 0.586 nan 8.360 nan 0.000 0.458 86 A N 0.259 123.049 122.820 -0.049 0.000 1.930 86 A HA -0.080 4.244 4.320 0.005 0.000 0.217 86 A C 2.271 179.863 177.584 0.014 0.000 1.175 86 A CA 1.214 53.238 52.037 -0.021 0.000 0.627 86 A CB -0.549 18.417 19.000 -0.057 0.000 0.815 86 A HN 0.337 nan 8.150 nan 0.000 0.443 87 L N -0.913 120.308 121.223 -0.003 0.000 2.072 87 L HA -0.143 4.200 4.340 0.005 0.000 0.205 87 L C 2.505 179.406 176.870 0.053 0.000 1.079 87 L CA 1.343 56.206 54.840 0.039 0.000 0.752 87 L CB -0.603 41.465 42.059 0.014 0.000 0.906 87 L HN 0.451 nan 8.230 nan 0.000 0.436 88 E N 0.159 120.387 120.200 0.048 0.000 2.160 88 E HA -0.216 4.137 4.350 0.005 0.000 0.195 88 E C 1.909 178.546 176.600 0.061 0.000 0.991 88 E CA 0.974 57.409 56.400 0.059 0.000 0.810 88 E CB 0.016 29.761 29.700 0.075 0.000 0.742 88 E HN 0.378 nan 8.360 nan 0.000 0.466 89 R N 0.190 120.729 120.500 0.065 0.000 2.334 89 R HA 0.097 4.440 4.340 0.005 0.000 0.220 89 R C -0.047 176.272 176.300 0.033 0.000 0.917 89 R CA 0.042 56.178 56.100 0.061 0.000 1.073 89 R CB 0.259 30.608 30.300 0.082 0.000 1.056 89 R HN -0.044 nan 8.270 nan 0.000 0.506 90 K N 0.359 120.774 120.400 0.025 0.000 3.129 90 K HA -0.177 4.147 4.320 0.005 0.000 0.273 90 K C -0.760 175.790 176.600 -0.083 0.000 1.123 90 K CA 0.595 56.875 56.287 -0.011 0.000 0.800 90 K CB -1.381 31.112 32.500 -0.011 0.000 1.238 90 K HN 0.246 nan 8.250 nan 0.000 0.492 91 I N 2.235 122.785 120.570 -0.034 0.000 2.315 91 I HA 0.123 4.296 4.170 0.005 0.000 0.291 91 I C 1.076 177.213 176.117 0.034 0.000 1.006 91 I CA -0.908 60.371 61.300 -0.034 0.000 1.265 91 I CB 0.656 38.679 38.000 0.037 0.000 1.387 91 I HN 0.095 nan 8.210 nan 0.000 0.475 92 H N 4.975 124.188 119.070 0.239 0.000 2.948 92 H HA 0.337 4.897 4.556 0.005 0.000 0.351 92 H C -0.021 175.553 175.328 0.410 0.000 1.079 92 H CA -0.100 56.167 56.048 0.365 0.000 1.407 92 H CB 0.751 30.755 29.762 0.403 0.000 1.373 92 H HN 0.695 nan 8.280 nan 0.000 0.605 93 A N 3.191 126.394 122.820 0.640 0.000 2.422 93 A HA 0.421 4.744 4.320 0.005 0.000 0.302 93 A C -1.500 176.383 177.584 0.498 0.000 1.041 93 A CA -0.644 51.654 52.037 0.434 0.000 0.708 93 A CB 1.293 20.412 19.000 0.199 0.000 1.257 93 A HN 0.462 nan 8.150 nan 0.000 0.414 94 F N 3.376 123.331 119.950 0.009 0.000 2.347 94 F HA 0.582 5.113 4.527 0.006 0.000 0.366 94 F C -0.550 175.203 175.800 -0.078 0.000 1.107 94 F CA -1.048 56.834 58.000 -0.196 0.000 1.058 94 F CB 1.416 40.115 39.000 -0.502 0.000 1.236 94 F HN 0.449 nan 8.300 nan 0.000 0.456 95 V N 5.971 125.720 119.914 -0.275 0.000 2.555 95 V HA 0.464 4.587 4.120 0.005 0.000 0.302 95 V C -0.469 175.394 176.094 -0.386 0.000 1.038 95 V CA -0.568 61.573 62.300 -0.264 0.000 0.887 95 V CB 1.610 33.351 31.823 -0.137 0.000 0.991 95 V HN 0.723 nan 8.190 nan 0.000 0.434 96 E N 4.295 124.313 120.200 -0.305 0.000 2.437 96 E HA 0.164 4.517 4.350 0.005 0.000 0.263 96 E C -0.289 176.135 176.600 -0.293 0.000 1.030 96 E CA 0.186 56.430 56.400 -0.260 0.000 0.934 96 E CB 0.564 30.220 29.700 -0.074 0.000 0.943 96 E HN 0.714 nan 8.360 nan 0.000 0.444 97 K N 4.708 124.860 120.400 -0.413 0.000 2.118 97 K HA 0.454 4.777 4.320 0.005 0.000 0.264 97 K C -2.236 174.191 176.600 -0.288 0.000 1.000 97 K CA -1.750 54.263 56.287 -0.457 0.000 0.929 97 K CB 0.118 32.081 32.500 -0.895 0.000 1.021 97 K HN 0.304 nan 8.250 nan 0.000 0.463 98 P HA 0.025 nan 4.420 nan 0.000 0.274 98 P C 0.499 177.700 177.300 -0.164 0.000 1.231 98 P CA -0.382 62.605 63.100 -0.188 0.000 0.790 98 P CB 0.558 32.166 31.700 -0.154 0.000 0.951 99 I N -1.544 118.949 120.570 -0.128 0.000 3.291 99 I HA 0.320 4.494 4.170 0.005 0.000 0.279 99 I C 0.400 176.434 176.117 -0.139 0.000 1.294 99 I CA 0.329 61.554 61.300 -0.125 0.000 1.428 99 I CB -0.128 37.835 38.000 -0.061 0.000 1.070 99 I HN 0.205 nan 8.210 nan 0.000 0.478 100 A N 0.726 123.465 122.820 -0.135 0.000 2.589 100 A HA 0.534 4.857 4.320 0.005 0.000 0.296 100 A C 0.349 177.844 177.584 -0.148 0.000 1.062 100 A CA 0.078 52.034 52.037 -0.135 0.000 0.686 100 A CB 0.801 19.724 19.000 -0.129 0.000 1.282 100 A HN 0.263 nan 8.150 nan 0.000 0.404 101 T N -2.092 112.386 114.554 -0.128 0.000 3.054 101 T HA 0.414 4.768 4.350 0.005 0.000 0.255 101 T C 0.550 175.160 174.700 -0.149 0.000 1.035 101 T CA 0.877 62.900 62.100 -0.130 0.000 0.941 101 T CB -0.555 68.266 68.868 -0.079 0.000 1.026 101 T HN 1.688 nan 8.240 nan 0.000 0.533 102 T N -1.823 112.638 114.554 -0.156 0.000 2.903 102 T HA 0.613 4.966 4.350 0.005 0.000 0.299 102 T C 0.148 174.749 174.700 -0.165 0.000 1.093 102 T CA -0.833 61.187 62.100 -0.133 0.000 1.002 102 T CB 1.075 69.933 68.868 -0.017 0.000 1.127 102 T HN -0.139 nan 8.240 nan 0.000 0.488 103 F N 1.416 121.363 119.950 -0.005 0.000 2.171 103 F HA -0.045 4.485 4.527 0.004 0.000 0.300 103 F C 2.699 178.496 175.800 -0.004 0.000 1.090 103 F CA 1.583 59.580 58.000 -0.005 0.000 1.293 103 F CB -0.261 38.739 39.000 0.001 0.000 1.013 103 F HN 0.682 nan 8.300 nan 0.000 0.486 104 E N 0.087 120.389 120.200 0.170 0.000 2.072 104 E HA -0.191 4.162 4.350 0.005 0.000 0.191 104 E C 1.536 178.166 176.600 0.050 0.000 0.985 104 E CA 1.439 57.898 56.400 0.098 0.000 0.801 104 E CB -0.876 28.871 29.700 0.078 0.000 0.750 104 E HN 0.372 nan 8.360 nan 0.000 0.452 105 D N 1.042 121.452 120.400 0.018 0.000 2.144 105 D HA -0.119 4.524 4.640 0.005 0.000 0.199 105 D C 2.097 178.382 176.300 -0.025 0.000 0.984 105 D CA 0.617 54.607 54.000 -0.016 0.000 0.834 105 D CB -0.265 40.507 40.800 -0.047 0.000 0.955 105 D HN 0.108 nan 8.370 nan 0.000 0.465 106 L N 1.139 122.349 121.223 -0.021 0.000 2.056 106 L HA -0.142 4.201 4.340 0.005 0.000 0.207 106 L C 2.094 178.979 176.870 0.026 0.000 1.078 106 L CA 1.714 56.543 54.840 -0.018 0.000 0.749 106 L CB -0.522 41.521 42.059 -0.027 0.000 0.901 106 L HN -0.194 nan 8.230 nan 0.000 0.433 107 E N 0.067 120.304 120.200 0.062 0.000 2.077 107 E HA -0.229 4.125 4.350 0.005 0.000 0.193 107 E C 2.154 178.782 176.600 0.047 0.000 0.989 107 E CA 1.564 58.004 56.400 0.067 0.000 0.800 107 E CB -0.108 29.639 29.700 0.079 0.000 0.746 107 E HN 0.471 nan 8.360 nan 0.000 0.452 108 K N -0.226 120.192 120.400 0.032 0.000 2.057 108 K HA -0.108 4.215 4.320 0.005 0.000 0.207 108 K C 2.261 178.869 176.600 0.014 0.000 1.049 108 K CA 1.509 57.810 56.287 0.023 0.000 0.931 108 K CB -0.240 32.269 32.500 0.015 0.000 0.714 108 K HN 0.199 nan 8.250 nan 0.000 0.440 109 I N 0.597 121.157 120.570 -0.016 0.000 2.179 109 I HA -0.283 3.890 4.170 0.005 0.000 0.242 109 I C 2.696 178.841 176.117 0.048 0.000 1.088 109 I CA 1.149 62.420 61.300 -0.049 0.000 1.357 109 I CB -0.202 37.712 38.000 -0.144 0.000 1.051 109 I HN 0.139 nan 8.210 nan 0.000 0.409 110 R N 0.298 120.840 120.500 0.069 0.000 2.091 110 R HA -0.214 4.129 4.340 0.005 0.000 0.238 110 R C 2.552 178.935 176.300 0.137 0.000 1.136 110 R CA 2.020 58.197 56.100 0.128 0.000 0.959 110 R CB -0.261 30.097 30.300 0.098 0.000 0.856 110 R HN 0.320 nan 8.270 nan 0.000 0.437 111 S N -0.509 115.245 115.700 0.090 0.000 2.368 111 S HA -0.069 4.404 4.470 0.005 0.000 0.224 111 S C 1.944 176.588 174.600 0.072 0.000 1.029 111 S CA 1.297 59.541 58.200 0.072 0.000 0.988 111 S CB -0.097 63.135 63.200 0.053 0.000 0.838 111 S HN 0.209 nan 8.310 nan 0.000 0.462 112 V N 0.726 120.685 119.914 0.075 0.000 2.427 112 V HA -0.063 4.060 4.120 0.005 0.000 0.248 112 V C 2.145 178.303 176.094 0.107 0.000 1.051 112 V CA 1.883 64.226 62.300 0.072 0.000 1.048 112 V CB -0.899 30.957 31.823 0.055 0.000 0.666 112 V HN 0.695 nan 8.190 nan 0.000 0.456 113 Y N 1.807 122.130 120.300 0.038 0.000 2.224 113 Y HA -0.295 4.258 4.550 0.005 0.000 0.289 113 Y C 2.673 178.627 175.900 0.090 0.000 1.146 113 Y CA 2.095 60.249 58.100 0.090 0.000 1.182 113 Y CB -0.322 38.241 38.460 0.171 0.000 0.983 113 Y HN 0.533 nan 8.280 nan 0.000 0.524 114 Q N -0.497 119.311 119.800 0.013 0.000 2.291 114 Q HA -0.149 4.194 4.340 0.005 0.000 0.205 114 Q C 1.721 177.662 176.000 -0.098 0.000 0.970 114 Q CA 1.605 57.367 55.803 -0.068 0.000 0.876 114 Q CB -0.099 28.657 28.738 0.030 0.000 0.935 114 Q HN 0.184 nan 8.270 nan 0.000 0.455 115 K N 0.457 120.820 120.400 -0.061 0.000 2.044 115 K HA -0.028 4.295 4.320 0.005 0.000 0.204 115 K C 1.821 178.379 176.600 -0.071 0.000 1.049 115 K CA 1.475 57.735 56.287 -0.045 0.000 0.945 115 K CB 0.206 32.701 32.500 -0.008 0.000 0.724 115 K HN 0.315 nan 8.250 nan 0.000 0.440 116 V N -0.529 119.328 119.914 -0.095 0.000 3.621 116 V HA 0.136 4.259 4.120 0.005 0.000 0.285 116 V C 1.483 177.499 176.094 -0.129 0.000 1.346 116 V CA 0.187 62.447 62.300 -0.066 0.000 1.104 116 V CB -0.283 31.546 31.823 0.011 0.000 0.913 116 V HN 0.191 nan 8.190 nan 0.000 0.432 117 R N 1.097 121.384 120.500 -0.356 0.000 2.293 117 R HA -0.042 4.301 4.340 0.005 0.000 0.219 117 R C 1.199 177.426 176.300 -0.122 0.000 1.091 117 R CA 2.076 57.866 56.100 -0.518 0.000 1.004 117 R CB -0.932 28.775 30.300 -0.988 0.000 0.865 117 R HN 0.613 nan 8.270 nan 0.000 0.469 118 N N 0.179 118.841 118.700 -0.063 0.000 2.353 118 N HA -0.005 4.738 4.740 0.005 0.000 0.185 118 N C 0.431 175.970 175.510 0.049 0.000 1.098 118 N CA 0.460 53.514 53.050 0.006 0.000 0.872 118 N CB 0.481 38.964 38.487 -0.007 0.000 0.970 118 N HN 0.455 nan 8.380 nan 0.000 0.467 119 E N -0.376 119.862 120.200 0.062 0.000 2.541 119 E HA 0.168 4.521 4.350 0.005 0.000 0.219 119 E C -0.666 176.027 176.600 0.156 0.000 0.922 119 E CA -0.027 56.426 56.400 0.088 0.000 1.095 119 E CB 1.651 31.378 29.700 0.045 0.000 1.112 119 E HN -0.042 nan 8.360 nan 0.000 0.516 120 V N 0.635 120.682 119.914 0.220 0.000 2.888 120 V HA 0.513 4.636 4.120 0.005 0.000 0.309 120 V C -2.017 174.423 176.094 0.577 0.000 1.114 120 V CA -0.932 61.571 62.300 0.337 0.000 0.940 120 V CB 1.924 33.845 31.823 0.164 0.000 1.021 120 V HN 0.081 nan 8.190 nan 0.000 0.426 121 F N 7.424 127.733 119.950 0.598 0.000 2.492 121 F HA 0.910 5.440 4.527 0.006 0.000 0.327 121 F C -0.822 175.266 175.800 0.480 0.000 1.079 121 F CA -0.981 57.236 58.000 0.362 0.000 0.967 121 F CB 1.759 40.737 39.000 -0.036 0.000 1.169 121 F HN 0.605 nan 8.300 nan 0.000 0.472 122 F N 2.202 121.849 119.950 -0.505 0.000 2.626 122 F HA 0.806 5.337 4.527 0.006 0.000 0.311 122 F C -1.180 174.304 175.800 -0.527 0.000 1.088 122 F CA -0.633 57.231 58.000 -0.226 0.000 0.949 122 F CB 1.843 40.785 39.000 -0.096 0.000 1.322 122 F HN 0.555 nan 8.300 nan 0.000 0.461 123 T N 0.947 115.495 114.554 -0.010 0.000 2.802 123 T HA 0.747 5.100 4.350 0.005 0.000 0.311 123 T C -1.111 173.698 174.700 0.183 0.000 1.405 123 T CA -0.038 61.995 62.100 -0.112 0.000 1.016 123 T CB 1.365 70.245 68.868 0.019 0.000 1.352 123 T HN 1.252 nan 8.240 nan 0.000 0.498 127 G N 0.323 108.932 108.800 -0.319 0.000 2.443 127 G HA2 -0.139 3.824 3.960 0.005 0.000 0.219 127 G HA3 -0.139 3.824 3.960 0.005 0.000 0.219 127 G C 1.552 176.476 174.900 0.041 0.000 1.131 127 G CA 0.799 45.560 45.100 -0.566 0.000 0.775 127 G HN 0.528 nan 8.290 nan 0.000 0.547 128 I N 0.072 120.711 120.570 0.114 0.000 2.567 128 I HA -0.126 4.047 4.170 0.005 0.000 0.257 128 I C 2.847 178.949 176.117 -0.026 0.000 1.184 128 I CA 0.542 61.901 61.300 0.100 0.000 1.451 128 I CB -0.182 37.862 38.000 0.073 0.000 1.089 128 I HN 0.120 nan 8.210 nan 0.000 0.441 129 R N 0.142 120.596 120.500 -0.076 0.000 2.127 129 R HA -0.180 4.164 4.340 0.005 0.000 0.238 129 R C 1.578 177.733 176.300 -0.241 0.000 1.134 129 R CA 1.437 57.307 56.100 -0.384 0.000 0.975 129 R CB -0.275 29.439 30.300 -0.977 0.000 0.865 129 R HN 0.391 nan 8.270 nan 0.000 0.447 130 Y N 0.084 120.343 120.300 -0.068 0.000 2.490 130 Y HA 0.134 4.687 4.550 0.005 0.000 0.281 130 Y C 0.528 176.463 175.900 0.059 0.000 1.174 130 Y CA -0.086 58.016 58.100 0.003 0.000 1.295 130 Y CB 0.116 38.568 38.460 -0.014 0.000 1.062 130 Y HN -0.195 nan 8.280 nan 0.000 0.522 131 R N 0.719 121.323 120.500 0.174 0.000 2.441 131 R HA 0.101 4.444 4.340 0.005 0.000 0.284 131 R C -1.694 174.633 176.300 0.045 0.000 1.070 131 R CA -1.560 54.616 56.100 0.127 0.000 1.047 131 R CB 0.141 30.509 30.300 0.115 0.000 1.016 131 R HN -0.045 nan 8.270 nan 0.000 0.477 132 P HA -0.250 nan 4.420 nan 0.000 0.216 132 P C 0.821 178.144 177.300 0.038 0.000 1.153 132 P CA 1.452 64.608 63.100 0.094 0.000 0.858 132 P CB -0.019 31.751 31.700 0.117 0.000 0.789 133 H N -2.122 116.924 119.070 -0.040 0.000 2.387 133 H HA -0.051 4.508 4.556 0.005 0.000 0.299 133 H C 1.800 176.944 175.328 -0.307 0.000 1.090 133 H CA 1.189 57.112 56.048 -0.209 0.000 1.332 133 H CB -1.465 28.120 29.762 -0.295 0.000 1.386 133 H HN 0.161 nan 8.280 nan 0.000 0.516 134 F N 1.003 120.711 119.950 -0.404 0.000 2.187 134 F HA 0.079 4.610 4.527 0.006 0.000 0.295 134 F C 2.800 178.589 175.800 -0.018 0.000 1.091 134 F CA 0.367 58.234 58.000 -0.221 0.000 1.308 134 F CB -0.352 38.517 39.000 -0.220 0.000 1.030 134 F HN 0.003 nan 8.300 nan 0.000 0.487 135 L N -0.637 120.700 121.223 0.190 0.000 2.079 135 L HA -0.240 4.103 4.340 0.005 0.000 0.210 135 L C 2.310 179.183 176.870 0.005 0.000 1.081 135 L CA 1.619 56.556 54.840 0.161 0.000 0.752 135 L CB -1.134 40.994 42.059 0.116 0.000 0.896 135 L HN 0.157 nan 8.230 nan 0.000 0.433 136 T N -0.207 114.320 114.554 -0.045 0.000 2.737 136 T HA -0.139 4.214 4.350 0.005 0.000 0.265 136 T C 2.045 176.658 174.700 -0.146 0.000 1.038 136 T CA 1.258 63.302 62.100 -0.092 0.000 1.144 136 T CB -0.261 68.549 68.868 -0.098 0.000 0.866 136 T HN 0.441 nan 8.240 nan 0.000 0.434 137 A N 1.777 124.483 122.820 -0.191 0.000 1.940 137 A HA -0.146 4.177 4.320 0.005 0.000 0.219 137 A C 2.172 179.595 177.584 -0.269 0.000 1.176 137 A CA 2.139 54.041 52.037 -0.225 0.000 0.631 137 A CB -0.546 18.292 19.000 -0.270 0.000 0.814 137 A HN 0.397 nan 8.150 nan 0.000 0.446 138 K N 0.454 120.638 120.400 -0.359 0.000 1.991 138 K HA -0.186 4.137 4.320 0.005 0.000 0.212 138 K C 2.039 178.454 176.600 -0.309 0.000 1.049 138 K CA 2.308 58.280 56.287 -0.525 0.000 0.932 138 K CB -0.411 31.621 32.500 -0.780 0.000 0.717 138 K HN 0.403 nan 8.250 nan 0.000 0.441 139 K N 0.180 120.463 120.400 -0.196 0.000 2.020 139 K HA -0.162 4.161 4.320 0.005 0.000 0.212 139 K C 2.120 178.642 176.600 -0.130 0.000 1.050 139 K CA 1.961 58.170 56.287 -0.131 0.000 0.929 139 K CB -0.323 32.126 32.500 -0.085 0.000 0.714 139 K HN 0.200 nan 8.250 nan 0.000 0.443 140 L N 0.298 121.440 121.223 -0.135 0.000 1.990 140 L HA -0.234 4.109 4.340 0.005 0.000 0.213 140 L C 2.446 179.242 176.870 -0.123 0.000 1.072 140 L CA 1.325 56.093 54.840 -0.119 0.000 0.755 140 L CB -0.549 41.438 42.059 -0.120 0.000 0.889 140 L HN 0.111 nan 8.230 nan 0.000 0.432 141 V N -1.125 118.695 119.914 -0.156 0.000 2.343 141 V HA -0.281 3.842 4.120 0.005 0.000 0.247 141 V C 2.630 178.637 176.094 -0.145 0.000 1.051 141 V CA 1.932 64.140 62.300 -0.153 0.000 1.036 141 V CB -0.259 31.450 31.823 -0.191 0.000 0.654 141 V HN 0.361 nan 8.190 nan 0.000 0.451 142 S N -0.634 114.967 115.700 -0.165 0.000 2.387 142 S HA -0.231 4.242 4.470 0.005 0.000 0.230 142 S C 1.707 176.248 174.600 -0.098 0.000 1.035 142 S CA 1.635 59.754 58.200 -0.136 0.000 1.014 142 S CB -0.250 62.867 63.200 -0.137 0.000 0.836 142 S HN 0.715 nan 8.310 nan 0.000 0.466 143 E N -0.823 119.323 120.200 -0.091 0.000 2.463 143 E HA 0.272 4.625 4.350 0.005 0.000 0.193 143 E C 1.105 177.666 176.600 -0.065 0.000 1.041 143 E CA 0.293 56.651 56.400 -0.071 0.000 0.879 143 E CB 0.408 30.069 29.700 -0.065 0.000 0.997 143 E HN 0.515 nan 8.360 nan 0.000 0.478 144 G N 0.826 109.583 108.800 -0.072 0.000 2.179 144 G HA2 -0.351 3.612 3.960 0.005 0.000 0.220 144 G HA3 -0.351 3.612 3.960 0.005 0.000 0.220 144 G C 1.150 176.015 174.900 -0.059 0.000 0.990 144 G CA 0.147 45.209 45.100 -0.063 0.000 0.646 144 G HN 0.376 nan 8.290 nan 0.000 0.517 145 A N -0.043 122.738 122.820 -0.065 0.000 1.997 145 A HA 0.087 4.410 4.320 0.005 0.000 0.221 145 A C 2.567 180.121 177.584 -0.051 0.000 1.172 145 A CA 3.625 55.627 52.037 -0.059 0.000 0.645 145 A CB -0.447 18.512 19.000 -0.068 0.000 0.813 145 A HN 1.832 nan 8.150 nan 0.000 0.454 146 V N -4.962 114.918 119.914 -0.057 0.000 3.528 146 V HA 0.572 4.695 4.120 0.005 0.000 0.294 146 V C 1.209 177.275 176.094 -0.046 0.000 1.404 146 V CA 0.568 62.839 62.300 -0.047 0.000 1.065 146 V CB -0.977 30.816 31.823 -0.050 0.000 0.904 146 V HN 1.728 nan 8.190 nan 0.000 0.435 147 G N 1.447 110.217 108.800 -0.050 0.000 2.527 147 G HA2 -0.342 3.622 3.960 0.005 0.000 0.268 147 G HA3 -0.342 3.622 3.960 0.005 0.000 0.268 147 G C -0.069 174.797 174.900 -0.056 0.000 1.175 147 G CA 0.512 45.583 45.100 -0.048 0.000 0.962 147 G HN 0.887 nan 8.290 nan 0.000 0.560 148 E N 0.507 120.675 120.200 -0.053 0.000 2.223 148 E HA 0.424 4.777 4.350 0.005 0.000 0.282 148 E C 0.646 177.206 176.600 -0.067 0.000 1.046 148 E CA -0.589 55.774 56.400 -0.061 0.000 0.857 148 E CB 0.143 29.809 29.700 -0.057 0.000 1.055 148 E HN 0.394 nan 8.360 nan 0.000 0.409 149 I N 5.000 125.523 120.570 -0.078 0.000 2.775 149 I HA -0.108 4.065 4.170 0.005 0.000 0.290 149 I C 1.480 177.540 176.117 -0.095 0.000 1.203 149 I CA 0.286 61.537 61.300 -0.082 0.000 1.433 149 I CB 0.376 38.322 38.000 -0.091 0.000 1.354 149 I HN 0.537 nan 8.210 nan 0.000 0.579 150 R N 4.394 124.843 120.500 -0.085 0.000 2.383 150 R HA 0.450 4.794 4.340 0.005 0.000 0.205 150 R C -0.698 175.536 176.300 -0.109 0.000 0.875 150 R CA -0.092 55.943 56.100 -0.110 0.000 1.039 150 R CB 0.258 30.515 30.300 -0.072 0.000 1.267 150 R HN 0.485 nan 8.270 nan 0.000 0.635 151 L N 0.147 121.342 121.223 -0.047 0.000 2.549 151 L HA 0.492 4.836 4.340 0.005 0.000 0.259 151 L C -1.758 175.123 176.870 0.018 0.000 0.934 151 L CA -0.699 54.147 54.840 0.009 0.000 0.865 151 L CB 2.556 44.645 42.059 0.051 0.000 1.352 151 L HN -0.243 nan 8.230 nan 0.000 0.410 152 V N 4.342 124.284 119.914 0.046 0.000 2.577 152 V HA 0.631 4.754 4.120 0.005 0.000 0.303 152 V C -0.937 175.217 176.094 0.099 0.000 1.042 152 V CA -0.769 61.570 62.300 0.064 0.000 0.872 152 V CB 2.102 33.964 31.823 0.064 0.000 0.998 152 V HN 0.781 nan 8.190 nan 0.000 0.423 153 N N 2.594 121.355 118.700 0.103 0.000 2.321 153 N HA 0.731 5.475 4.740 0.005 0.000 0.299 153 N C -0.437 175.175 175.510 0.170 0.000 1.048 153 N CA -0.424 52.697 53.050 0.118 0.000 0.836 153 N CB 2.605 41.141 38.487 0.082 0.000 1.269 153 N HN 0.830 nan 8.380 nan 0.000 0.486 154 T N -1.838 112.841 114.554 0.209 0.000 2.903 154 T HA 0.518 4.871 4.350 0.005 0.000 0.299 154 T C -0.850 173.991 174.700 0.235 0.000 1.093 154 T CA -0.865 61.416 62.100 0.301 0.000 1.002 154 T CB 2.637 71.753 68.868 0.414 0.000 1.127 154 T HN 0.461 nan 8.240 nan 0.000 0.488 155 Q N 0.884 120.853 119.800 0.281 0.000 2.289 155 Q HA 0.465 4.808 4.340 0.005 0.000 0.270 155 Q C -1.729 174.361 176.000 0.150 0.000 1.038 155 Q CA -0.917 54.983 55.803 0.163 0.000 0.812 155 Q CB 1.593 30.401 28.738 0.117 0.000 1.300 155 Q HN 0.540 nan 8.270 nan 0.000 0.427 156 K N 1.881 122.268 120.400 -0.022 0.000 2.345 156 K HA 0.521 4.844 4.320 0.005 0.000 0.255 156 K C -1.385 175.048 176.600 -0.277 0.000 0.934 156 K CA -0.568 55.584 56.287 -0.225 0.000 0.801 156 K CB 2.132 34.404 32.500 -0.380 0.000 1.137 156 K HN 0.552 nan 8.250 nan 0.000 0.424 157 S N 3.018 118.501 115.700 -0.361 0.000 2.750 157 S HA 0.548 5.021 4.470 0.005 0.000 0.276 157 S C -1.708 172.784 174.600 -0.181 0.000 1.165 157 S CA -0.612 57.461 58.200 -0.212 0.000 1.047 157 S CB 0.219 63.385 63.200 -0.057 0.000 1.056 157 S HN 0.373 nan 8.310 nan 0.000 0.481 158 Y N 2.088 122.365 120.300 -0.038 0.000 2.549 158 Y HA 0.512 5.065 4.550 0.005 0.000 0.339 158 Y C 0.416 176.452 175.900 0.228 0.000 1.053 158 Y CA -1.511 56.622 58.100 0.055 0.000 1.105 158 Y CB 1.136 39.612 38.460 0.027 0.000 1.258 158 Y HN 0.474 nan 8.280 nan 0.000 0.478 159 K N 1.834 122.498 120.400 0.441 0.000 2.297 159 K HA 0.141 4.465 4.320 0.005 0.000 0.286 159 K C 0.361 177.175 176.600 0.357 0.000 1.053 159 K CA -0.250 56.232 56.287 0.324 0.000 0.940 159 K CB 1.114 33.752 32.500 0.229 0.000 1.019 159 K HN 0.454 nan 8.250 nan 0.000 0.475 160 L N 3.574 124.920 121.223 0.206 0.000 2.004 160 L HA 0.089 4.432 4.340 0.005 0.000 0.205 160 L C 1.087 177.867 176.870 -0.149 0.000 1.089 160 L CA 2.485 57.244 54.840 -0.134 0.000 0.756 160 L CB -1.041 40.791 42.059 -0.380 0.000 0.900 160 L HN 1.002 nan 8.230 nan 0.000 0.440 161 G N -0.620 108.137 108.800 -0.072 0.000 2.601 161 G HA2 -0.354 3.609 3.960 0.005 0.000 0.261 161 G HA3 -0.354 3.609 3.960 0.005 0.000 0.261 161 G C -0.196 174.702 174.900 -0.003 0.000 1.289 161 G CA 0.325 45.414 45.100 -0.020 0.000 0.920 161 G HN 0.674 nan 8.290 nan 0.000 0.571 162 Q N 0.274 120.048 119.800 -0.043 0.000 2.288 162 Q HA 0.522 4.865 4.340 0.005 0.000 0.254 162 Q C 0.180 176.052 176.000 -0.213 0.000 0.932 162 Q CA -0.364 55.386 55.803 -0.089 0.000 0.902 162 Q CB 0.481 29.156 28.738 -0.105 0.000 1.203 162 Q HN 0.493 nan 8.270 nan 0.000 0.415 163 R N 2.811 123.117 120.500 -0.324 0.000 2.836 163 R HA 0.548 4.892 4.340 0.005 0.000 0.269 163 R C -2.488 173.485 176.300 -0.545 0.000 1.010 163 R CA -2.120 53.590 56.100 -0.649 0.000 0.930 163 R CB 0.531 30.045 30.300 -1.310 0.000 1.218 163 R HN 0.571 nan 8.270 nan 0.000 0.473 164 P HA 0.055 nan 4.420 nan 0.000 0.269 164 P C 0.295 177.346 177.300 -0.415 0.000 1.217 164 P CA -0.152 62.714 63.100 -0.391 0.000 0.783 164 P CB 0.600 32.097 31.700 -0.338 0.000 0.898 165 D N 0.416 120.683 120.400 -0.221 0.000 2.149 165 D HA -0.142 4.502 4.640 0.005 0.000 0.198 165 D C 1.583 177.807 176.300 -0.128 0.000 0.990 165 D CA 1.236 55.142 54.000 -0.157 0.000 0.839 165 D CB -0.394 40.363 40.800 -0.072 0.000 0.948 165 D HN 0.488 nan 8.370 nan 0.000 0.460 166 F N -0.294 119.609 119.950 -0.079 0.000 2.373 166 F HA -0.161 4.369 4.527 0.005 0.000 0.300 166 F C 1.729 177.442 175.800 -0.146 0.000 1.080 166 F CA 0.535 58.460 58.000 -0.125 0.000 1.417 166 F CB -1.140 37.739 39.000 -0.202 0.000 1.070 166 F HN -0.095 nan 8.300 nan 0.000 0.546 167 Y N 1.353 121.176 120.300 -0.795 0.000 2.421 167 Y HA -0.026 4.528 4.550 0.005 0.000 0.292 167 Y C 2.074 177.666 175.900 -0.513 0.000 1.136 167 Y CA 1.125 58.766 58.100 -0.764 0.000 1.255 167 Y CB -0.565 37.371 38.460 -0.874 0.000 0.991 167 Y HN 0.162 nan 8.280 nan 0.000 0.552 168 K N 0.015 120.331 120.400 -0.140 0.000 2.432 168 K HA 0.005 4.328 4.320 0.005 0.000 0.196 168 K C 0.145 176.730 176.600 -0.026 0.000 1.038 168 K CA 0.665 56.896 56.287 -0.093 0.000 0.986 168 K CB 0.195 32.638 32.500 -0.095 0.000 0.782 168 K HN 0.021 nan 8.250 nan 0.000 0.485 169 K N 0.816 121.231 120.400 0.025 0.000 2.345 169 K HA 0.169 4.492 4.320 0.005 0.000 0.255 169 K C 0.306 176.984 176.600 0.131 0.000 0.934 169 K CA -0.414 55.910 56.287 0.063 0.000 0.801 169 K CB 2.219 34.750 32.500 0.052 0.000 1.137 169 K HN -0.191 nan 8.250 nan 0.000 0.424 170 R N 2.440 123.016 120.500 0.127 0.000 2.103 170 R HA -0.207 4.136 4.340 0.005 0.000 0.242 170 R C 1.584 177.948 176.300 0.108 0.000 1.142 170 R CA 2.134 58.323 56.100 0.147 0.000 0.960 170 R CB -0.181 30.179 30.300 0.100 0.000 0.858 170 R HN 0.802 nan 8.270 nan 0.000 0.439 171 E N -1.147 119.098 120.200 0.075 0.000 2.114 171 E HA -0.216 4.138 4.350 0.005 0.000 0.199 171 E C 1.117 177.740 176.600 0.039 0.000 1.008 171 E CA 2.208 58.636 56.400 0.047 0.000 0.810 171 E CB -0.002 29.720 29.700 0.037 0.000 0.739 171 E HN 0.692 nan 8.360 nan 0.000 0.456 172 T N -2.745 111.850 114.554 0.068 0.000 3.000 172 T HA -0.028 4.325 4.350 0.005 0.000 0.248 172 T C 1.560 176.312 174.700 0.086 0.000 1.034 172 T CA 0.178 62.295 62.100 0.028 0.000 1.060 172 T CB -0.313 68.574 68.868 0.033 0.000 0.983 172 T HN 0.211 nan 8.240 nan 0.000 0.482 173 Y N 2.549 122.863 120.300 0.024 0.000 2.269 173 Y HA 0.377 4.930 4.550 0.005 0.000 0.294 173 Y C 2.098 178.082 175.900 0.139 0.000 1.120 173 Y CA 0.890 59.005 58.100 0.024 0.000 1.159 173 Y CB -0.509 37.935 38.460 -0.026 0.000 1.024 173 Y HN 0.395 nan 8.280 nan 0.000 0.532 174 G N -0.541 108.240 108.800 -0.032 0.000 2.225 174 G HA2 -0.006 3.957 3.960 0.005 0.000 0.254 174 G HA3 -0.006 3.957 3.960 0.005 0.000 0.254 174 G C 0.839 175.614 174.900 -0.208 0.000 0.988 174 G CA 0.509 45.535 45.100 -0.123 0.000 0.625 174 G HN 1.496 nan 8.290 nan 0.000 0.527 175 G N -2.454 106.081 108.800 -0.441 0.000 2.663 175 G HA2 0.271 4.234 3.960 0.005 0.000 0.686 175 G HA3 0.271 4.234 3.960 0.005 0.000 0.686 175 G C 0.472 175.196 174.900 -0.293 0.000 1.246 175 G CA 0.429 45.396 45.100 -0.221 0.000 0.795 175 G HN 1.158 nan 8.290 nan 0.000 0.627 176 T N 1.025 115.678 114.554 0.165 0.000 2.904 176 T HA 0.013 4.366 4.350 0.005 0.000 0.267 176 T C 2.639 177.444 174.700 0.174 0.000 1.059 176 T CA 1.654 63.960 62.100 0.343 0.000 1.137 176 T CB -0.156 68.999 68.868 0.478 0.000 0.879 176 T HN 0.478 nan 8.240 nan 0.000 0.467 177 I N 1.429 122.083 120.570 0.140 0.000 2.127 177 I HA -0.143 4.031 4.170 0.005 0.000 0.241 177 I C -0.743 175.376 176.117 0.003 0.000 1.075 177 I CA 1.466 62.811 61.300 0.075 0.000 1.334 177 I CB -1.020 37.032 38.000 0.086 0.000 1.040 177 I HN 0.183 nan 8.210 nan 0.000 0.405 178 P HA -0.161 nan 4.420 nan 0.000 0.222 178 P C 1.290 178.544 177.300 -0.078 0.000 1.153 178 P CA 1.200 64.252 63.100 -0.079 0.000 0.798 178 P CB -0.158 31.479 31.700 -0.106 0.000 0.796 179 W N -0.083 121.065 121.300 -0.254 0.000 2.444 179 W HA -0.078 4.586 4.660 0.005 0.000 0.308 179 W C 1.188 177.637 176.519 -0.118 0.000 1.183 179 W CA 0.945 58.132 57.345 -0.263 0.000 1.340 179 W CB -0.275 29.057 29.460 -0.213 0.000 1.138 179 W HN -0.283 nan 8.180 nan 0.000 0.510 180 V N 0.581 120.382 119.914 -0.187 0.000 2.581 180 V HA 0.026 4.150 4.120 0.005 0.000 0.240 180 V C 2.532 178.499 176.094 -0.213 0.000 1.054 180 V CA 1.784 63.937 62.300 -0.246 0.000 1.076 180 V CB -0.904 30.819 31.823 -0.167 0.000 0.748 180 V HN 0.318 nan 8.190 nan 0.000 0.474 181 G N -0.320 108.393 108.800 -0.145 0.000 2.443 181 G HA2 -0.211 3.753 3.960 0.005 0.000 0.219 181 G HA3 -0.211 3.753 3.960 0.005 0.000 0.219 181 G C 1.599 176.390 174.900 -0.181 0.000 1.131 181 G CA 0.762 45.785 45.100 -0.129 0.000 0.775 181 G HN 0.455 nan 8.290 nan 0.000 0.547 182 I N -0.171 120.268 120.570 -0.218 0.000 2.361 182 I HA -0.192 3.981 4.170 0.005 0.000 0.251 182 I C 2.525 178.511 176.117 -0.219 0.000 1.133 182 I CA 0.900 62.077 61.300 -0.204 0.000 1.413 182 I CB -0.103 37.797 38.000 -0.168 0.000 1.073 182 I HN 0.196 nan 8.210 nan 0.000 0.424 183 H N 0.736 119.635 119.070 -0.285 0.000 2.321 183 H HA -0.218 4.341 4.556 0.006 0.000 0.295 183 H C 2.226 176.843 175.328 -1.184 0.000 1.102 183 H CA 1.909 57.644 56.048 -0.522 0.000 1.266 183 H CB -0.472 28.925 29.762 -0.608 0.000 1.363 183 H HN 0.492 nan 8.280 nan 0.000 0.492 184 A N 0.527 122.738 122.820 -1.015 0.000 1.968 184 A HA -0.028 4.295 4.320 0.005 0.000 0.217 184 A C 2.710 180.104 177.584 -0.317 0.000 1.169 184 A CA 0.701 52.152 52.037 -0.976 0.000 0.638 184 A CB -0.558 18.148 19.000 -0.492 0.000 0.812 184 A HN 0.277 nan 8.150 nan 0.000 0.446 185 I N -0.173 120.235 120.570 -0.271 0.000 2.226 185 I HA -0.253 3.920 4.170 0.005 0.000 0.245 185 I C 2.247 178.260 176.117 -0.172 0.000 1.100 185 I CA 1.839 63.001 61.300 -0.229 0.000 1.374 185 I CB -0.298 37.499 38.000 -0.338 0.000 1.057 185 I HN 0.375 nan 8.210 nan 0.000 0.413 186 D N 0.275 120.487 120.400 -0.312 0.000 2.104 186 D HA -0.230 4.413 4.640 0.005 0.000 0.194 186 D C 2.012 178.371 176.300 0.099 0.000 0.994 186 D CA 1.487 55.304 54.000 -0.306 0.000 0.830 186 D CB -0.064 40.247 40.800 -0.815 0.000 0.959 186 D HN 0.232 nan 8.370 nan 0.000 0.452 187 W N 0.709 122.043 121.300 0.057 0.000 2.321 187 W HA -0.110 4.554 4.660 0.006 0.000 0.306 187 W C 2.370 179.004 176.519 0.192 0.000 1.217 187 W CA 0.382 57.851 57.345 0.207 0.000 1.257 187 W CB -1.298 28.263 29.460 0.169 0.000 1.145 187 W HN 0.165 nan 8.180 nan 0.000 0.509 188 I N -0.987 119.806 120.570 0.372 0.000 2.202 188 I HA -0.320 3.853 4.170 0.005 0.000 0.242 188 I C 2.537 178.783 176.117 0.215 0.000 1.091 188 I CA 1.978 63.421 61.300 0.239 0.000 1.368 188 I CB -0.840 37.272 38.000 0.187 0.000 1.058 188 I HN -0.050 nan 8.210 nan 0.000 0.410 189 H N 0.064 119.279 119.070 0.242 0.000 2.293 189 H HA -0.295 4.264 4.556 0.006 0.000 0.300 189 H C 1.969 177.411 175.328 0.190 0.000 1.082 189 H CA 2.227 58.418 56.048 0.237 0.000 1.308 189 H CB -0.413 29.442 29.762 0.154 0.000 1.375 189 H HN 0.441 nan 8.280 nan 0.000 0.495 190 W N 0.933 122.152 121.300 -0.134 0.000 2.354 190 W HA -0.137 4.526 4.660 0.005 0.000 0.315 190 W C 1.918 178.362 176.519 -0.124 0.000 1.206 190 W CA 1.501 58.739 57.345 -0.179 0.000 1.290 190 W CB -0.569 28.853 29.460 -0.064 0.000 1.152 190 W HN 0.244 nan 8.180 nan 0.000 0.489 191 I N 0.908 121.393 120.570 -0.141 0.000 2.315 191 I HA -0.213 3.960 4.170 0.005 0.000 0.248 191 I C 2.497 178.481 176.117 -0.222 0.000 1.117 191 I CA 2.243 63.342 61.300 -0.335 0.000 1.404 191 I CB -2.143 35.731 38.000 -0.209 0.000 1.071 191 I HN 0.240 nan 8.210 nan 0.000 0.419 192 T N -2.079 112.393 114.554 -0.136 0.000 3.044 192 T HA 0.166 4.519 4.350 0.005 0.000 0.255 192 T C 1.735 176.351 174.700 -0.140 0.000 1.073 192 T CA 0.729 62.749 62.100 -0.134 0.000 1.125 192 T CB -0.176 68.616 68.868 -0.127 0.000 0.908 192 T HN 0.426 nan 8.240 nan 0.000 0.480 193 G N 1.747 110.448 108.800 -0.165 0.000 2.212 193 G HA2 -0.293 3.670 3.960 0.005 0.000 0.267 193 G HA3 -0.293 3.670 3.960 0.005 0.000 0.267 193 G C -0.023 174.826 174.900 -0.084 0.000 1.002 193 G CA 0.732 45.736 45.100 -0.161 0.000 0.729 193 G HN 0.699 nan 8.290 nan 0.000 0.517 194 K N -0.095 120.262 120.400 -0.072 0.000 2.095 194 K HA 0.499 4.823 4.320 0.005 0.000 0.252 194 K C 0.619 177.244 176.600 0.042 0.000 0.977 194 K CA -0.790 55.470 56.287 -0.045 0.000 0.900 194 K CB 1.152 33.586 32.500 -0.109 0.000 1.060 194 K HN 0.102 nan 8.250 nan 0.000 0.449 195 K N 1.307 121.748 120.400 0.067 0.000 2.237 195 K HA 0.173 4.497 4.320 0.005 0.000 0.270 195 K C -0.548 176.128 176.600 0.126 0.000 1.015 195 K CA -0.182 56.205 56.287 0.166 0.000 0.949 195 K CB 0.384 32.962 32.500 0.129 0.000 0.976 195 K HN 0.261 nan 8.250 nan 0.000 0.472 196 F N 2.348 122.330 119.950 0.053 0.000 2.396 196 F HA 0.119 4.649 4.527 0.006 0.000 0.343 196 F C 1.342 177.202 175.800 0.099 0.000 1.104 196 F CA -0.256 57.788 58.000 0.073 0.000 1.161 196 F CB 0.535 39.557 39.000 0.036 0.000 1.146 196 F HN 0.344 nan 8.300 nan 0.000 0.522 197 L N 1.124 122.507 121.223 0.266 0.000 2.388 197 L HA 0.221 4.564 4.340 0.005 0.000 0.209 197 L C 0.339 177.343 176.870 0.223 0.000 1.061 197 L CA 0.259 55.221 54.840 0.203 0.000 0.834 197 L CB -0.052 42.094 42.059 0.145 0.000 1.029 197 L HN 0.674 nan 8.230 nan 0.000 0.473 198 S N -1.404 114.472 115.700 0.294 0.000 2.587 198 S HA 0.601 5.074 4.470 0.005 0.000 0.269 198 S C -1.236 173.573 174.600 0.350 0.000 1.154 198 S CA -0.738 57.620 58.200 0.263 0.000 0.824 198 S CB 2.592 65.894 63.200 0.170 0.000 1.118 198 S HN -0.148 nan 8.310 nan 0.000 0.462 199 V N 1.609 121.667 119.914 0.240 0.000 2.888 199 V HA 0.784 4.907 4.120 0.005 0.000 0.309 199 V C -2.283 173.851 176.094 0.066 0.000 1.114 199 V CA -0.565 61.809 62.300 0.123 0.000 0.940 199 V CB 2.034 33.926 31.823 0.116 0.000 1.021 199 V HN 1.132 nan 8.190 nan 0.000 0.426 200 Y N 5.606 125.816 120.300 -0.150 0.000 2.350 200 Y HA 0.868 5.421 4.550 0.005 0.000 0.338 200 Y C -0.241 175.558 175.900 -0.168 0.000 0.961 200 Y CA 0.035 58.047 58.100 -0.146 0.000 1.100 200 Y CB 1.713 40.064 38.460 -0.183 0.000 1.179 200 Y HN 1.027 nan 8.280 nan 0.000 0.454 201 A N 3.533 125.919 122.820 -0.722 0.000 2.515 201 A HA 0.872 5.195 4.320 0.005 0.000 0.296 201 A C -0.898 176.288 177.584 -0.662 0.000 1.094 201 A CA -0.294 51.401 52.037 -0.570 0.000 0.718 201 A CB 1.393 20.179 19.000 -0.357 0.000 1.307 201 A HN 0.868 nan 8.150 nan 0.000 0.408 202 T N -1.003 113.299 114.554 -0.420 0.000 2.896 202 T HA 0.868 5.221 4.350 0.005 0.000 0.297 202 T C -0.685 173.933 174.700 -0.136 0.000 1.108 202 T CA -0.460 61.455 62.100 -0.308 0.000 1.004 202 T CB 1.398 70.165 68.868 -0.169 0.000 1.159 202 T HN 1.307 nan 8.240 nan 0.000 0.499 203 H N -1.206 117.847 119.070 -0.028 0.000 3.008 203 H HA 0.815 5.374 4.556 0.005 0.000 0.354 203 H C -1.554 173.801 175.328 0.046 0.000 1.252 203 H CA -1.156 54.906 56.048 0.023 0.000 1.117 203 H CB 1.746 31.534 29.762 0.044 0.000 1.857 203 H HN 0.724 nan 8.280 nan 0.000 0.547 204 S N -0.115 115.708 115.700 0.204 0.000 2.548 204 S HA 0.225 4.698 4.470 0.005 0.000 0.276 204 S C 0.337 174.980 174.600 0.072 0.000 1.129 204 S CA -0.914 57.358 58.200 0.119 0.000 0.931 204 S CB 1.442 64.716 63.200 0.124 0.000 1.068 204 S HN 0.843 nan 8.310 nan 0.000 0.480 205 R N 3.741 124.259 120.500 0.031 0.000 2.334 205 R HA 0.358 4.701 4.340 0.005 0.000 0.216 205 R C -0.151 176.167 176.300 0.030 0.000 0.905 205 R CA -0.282 55.836 56.100 0.030 0.000 1.064 205 R CB -0.421 29.878 30.300 -0.002 0.000 1.046 205 R HN 0.457 nan 8.270 nan 0.000 0.508 206 L N 3.197 124.438 121.223 0.030 0.000 2.514 206 L HA -0.002 4.341 4.340 0.005 0.000 0.280 206 L C 0.148 177.045 176.870 0.045 0.000 1.223 206 L CA 0.260 55.069 54.840 -0.051 0.000 0.864 206 L CB 0.002 42.036 42.059 -0.041 0.000 1.118 206 L HN 0.461 nan 8.230 nan 0.000 0.494 207 H N 2.094 121.189 119.070 0.042 0.000 2.672 207 H HA -0.128 4.432 4.556 0.006 0.000 0.325 207 H C 0.202 175.563 175.328 0.055 0.000 1.158 207 H CA 0.713 56.787 56.048 0.044 0.000 1.134 207 H CB -1.449 28.340 29.762 0.044 0.000 1.553 207 H HN 0.782 nan 8.280 nan 0.000 0.419 208 N N -1.118 117.650 118.700 0.113 0.000 2.279 208 N HA 0.015 4.758 4.740 0.005 0.000 0.226 208 N C -0.193 175.430 175.510 0.188 0.000 1.126 208 N CA 0.170 53.291 53.050 0.119 0.000 0.846 208 N CB 0.516 39.054 38.487 0.086 0.000 1.050 208 N HN 0.206 nan 8.380 nan 0.000 0.502 209 S N -0.341 115.445 115.700 0.143 0.000 3.628 209 S HA -0.051 4.423 4.470 0.005 0.000 0.373 209 S C 1.036 175.654 174.600 0.030 0.000 0.968 209 S CA 0.712 58.985 58.200 0.120 0.000 1.215 209 S CB -2.100 61.203 63.200 0.172 0.000 0.912 209 S HN 1.250 nan 8.310 nan 0.000 0.495 210 G N 0.109 108.893 108.800 -0.027 0.000 2.249 210 G HA2 -0.337 3.626 3.960 0.005 0.000 0.273 210 G HA3 -0.337 3.626 3.960 0.005 0.000 0.273 210 G C -0.061 174.680 174.900 -0.264 0.000 1.036 210 G CA 0.741 45.761 45.100 -0.134 0.000 0.824 210 G HN 0.854 nan 8.290 nan 0.000 0.504 211 H N -0.364 118.643 119.070 -0.106 0.000 2.537 211 H HA 0.443 5.002 4.556 0.005 0.000 0.295 211 H C 1.967 177.217 175.328 -0.130 0.000 1.054 211 H CA 1.070 57.027 56.048 -0.151 0.000 1.156 211 H CB 0.239 29.884 29.762 -0.195 0.000 1.468 211 H HN 1.110 nan 8.280 nan 0.000 0.551 212 G N 1.219 109.999 108.800 -0.032 0.000 2.565 212 G HA2 -0.426 3.537 3.960 0.005 0.000 0.295 212 G HA3 -0.426 3.537 3.960 0.005 0.000 0.295 212 G C 1.018 175.912 174.900 -0.011 0.000 1.165 212 G CA 0.539 45.618 45.100 -0.034 0.000 0.977 212 G HN 0.503 nan 8.290 nan 0.000 0.546 213 E N 0.493 120.690 120.200 -0.005 0.000 2.489 213 E HA 0.289 4.642 4.350 0.005 0.000 0.193 213 E C 1.371 177.996 176.600 0.041 0.000 1.057 213 E CA -0.104 56.307 56.400 0.018 0.000 0.866 213 E CB 0.225 29.947 29.700 0.036 0.000 0.916 213 E HN 0.489 nan 8.360 nan 0.000 0.500 214 L N 2.325 123.555 121.223 0.011 0.000 2.499 214 L HA 0.016 4.359 4.340 0.005 0.000 0.273 214 L C -0.393 176.539 176.870 0.103 0.000 1.195 214 L CA -0.181 54.681 54.840 0.037 0.000 0.882 214 L CB 0.576 42.522 42.059 -0.187 0.000 1.133 214 L HN -0.131 nan 8.230 nan 0.000 0.483 215 E N 2.464 122.779 120.200 0.191 0.000 2.259 215 E HA 0.130 4.483 4.350 0.005 0.000 0.281 215 E C 0.859 177.605 176.600 0.244 0.000 1.037 215 E CA 0.345 56.827 56.400 0.137 0.000 0.854 215 E CB 1.246 30.976 29.700 0.049 0.000 1.051 215 E HN 0.706 nan 8.360 nan 0.000 0.409 216 T N -1.160 113.511 114.554 0.195 0.000 3.035 216 T HA 0.007 4.361 4.350 0.005 0.000 0.259 216 T C 0.796 175.628 174.700 0.220 0.000 1.078 216 T CA 0.343 62.586 62.100 0.237 0.000 1.132 216 T CB -0.056 68.920 68.868 0.180 0.000 0.900 216 T HN 0.528 nan 8.240 nan 0.000 0.480 217 T N -0.445 114.216 114.554 0.178 0.000 2.900 217 T HA 0.814 5.167 4.350 0.005 0.000 0.295 217 T C -1.138 173.656 174.700 0.157 0.000 1.044 217 T CA -0.800 61.388 62.100 0.146 0.000 0.995 217 T CB 2.251 71.193 68.868 0.122 0.000 1.072 217 T HN 0.476 nan 8.240 nan 0.000 0.473 218 A N 1.584 124.476 122.820 0.120 0.000 2.574 218 A HA 0.784 5.108 4.320 0.005 0.000 0.297 218 A C -1.966 175.647 177.584 0.048 0.000 1.062 218 A CA -0.819 51.281 52.037 0.105 0.000 0.686 218 A CB 1.818 20.895 19.000 0.129 0.000 1.285 218 A HN 0.985 nan 8.150 nan 0.000 0.403 219 L N 1.543 122.771 121.223 0.008 0.000 2.406 219 L HA 0.714 5.057 4.340 0.005 0.000 0.272 219 L C -1.062 175.764 176.870 -0.073 0.000 0.980 219 L CA -0.067 54.770 54.840 -0.006 0.000 0.831 219 L CB 1.436 43.505 42.059 0.018 0.000 1.253 219 L HN 0.808 nan 8.230 nan 0.000 0.406 220 C N 3.480 122.729 119.300 -0.084 0.000 2.417 220 C HA 0.622 5.086 4.460 0.005 0.000 0.324 220 C C -0.548 174.313 174.990 -0.216 0.000 1.240 220 C CA -0.812 58.055 59.018 -0.252 0.000 1.632 220 C CB 0.968 28.459 27.740 -0.414 0.000 2.241 220 C HN 0.754 nan 8.230 nan 0.000 0.499 221 H N 2.002 120.860 119.070 -0.354 0.000 2.587 221 H HA 0.594 5.154 4.556 0.006 0.000 0.325 221 H C -1.673 173.492 175.328 -0.273 0.000 1.012 221 H CA -0.871 55.074 56.048 -0.173 0.000 1.213 221 H CB 0.523 30.285 29.762 -0.000 0.000 1.431 221 H HN 0.568 nan 8.280 nan 0.000 0.492 222 F N 2.373 122.564 119.950 0.402 0.000 2.443 222 F HA 0.317 4.847 4.527 0.005 0.000 0.335 222 F C 0.745 176.774 175.800 0.381 0.000 1.104 222 F CA -0.512 57.711 58.000 0.372 0.000 1.013 222 F CB 2.021 41.196 39.000 0.293 0.000 1.136 222 F HN 0.306 nan 8.300 nan 0.000 0.470 223 T N 4.793 119.664 114.554 0.528 0.000 2.771 223 T HA 0.685 5.038 4.350 0.005 0.000 0.281 223 T C -0.357 174.472 174.700 0.214 0.000 0.982 223 T CA -0.417 61.941 62.100 0.430 0.000 0.978 223 T CB 0.867 69.973 68.868 0.396 0.000 0.930 223 T HN 0.207 nan 8.240 nan 0.000 0.447 224 L N 1.701 122.956 121.223 0.054 0.000 2.271 224 L HA 0.485 4.828 4.340 0.005 0.000 0.265 224 L C 0.716 177.546 176.870 -0.067 0.000 1.013 224 L CA -0.988 53.794 54.840 -0.096 0.000 0.820 224 L CB 0.757 42.646 42.059 -0.282 0.000 1.352 224 L HN 0.565 nan 8.230 nan 0.000 0.443 225 E N 0.542 120.702 120.200 -0.068 0.000 2.467 225 E HA -0.073 4.280 4.350 0.005 0.000 0.264 225 E C 0.017 176.559 176.600 -0.097 0.000 1.020 225 E CA 0.437 56.806 56.400 -0.053 0.000 0.945 225 E CB -0.028 29.649 29.700 -0.037 0.000 0.942 225 E HN 0.562 nan 8.360 nan 0.000 0.449 226 N N 1.782 120.432 118.700 -0.082 0.000 2.776 226 N HA -0.235 4.508 4.740 0.005 0.000 0.249 226 N C -1.027 174.376 175.510 -0.179 0.000 1.111 226 N CA 1.298 54.285 53.050 -0.104 0.000 0.711 226 N CB -1.169 37.260 38.487 -0.098 0.000 1.065 226 N HN 0.754 nan 8.380 nan 0.000 0.556 227 E N -2.750 117.329 120.200 -0.201 0.000 2.722 227 E HA -0.250 4.103 4.350 0.005 0.000 0.265 227 E C -0.589 175.492 176.600 -0.865 0.000 1.081 227 E CA 0.953 57.115 56.400 -0.397 0.000 0.781 227 E CB -1.578 27.977 29.700 -0.242 0.000 1.372 227 E HN 0.300 nan 8.360 nan 0.000 0.423 228 V N 1.375 120.949 119.914 -0.567 0.000 2.555 228 V HA 0.190 4.314 4.120 0.005 0.000 0.286 228 V C 0.240 176.037 176.094 -0.494 0.000 1.044 228 V CA 0.444 62.425 62.300 -0.531 0.000 1.026 228 V CB 0.103 31.765 31.823 -0.270 0.000 0.981 228 V HN 0.072 nan 8.190 nan 0.000 0.480 229 F N 2.694 122.639 119.950 -0.008 0.000 2.492 229 F HA 0.815 5.345 4.527 0.005 0.000 0.327 229 F C 0.364 176.150 175.800 -0.023 0.000 1.079 229 F CA -1.152 56.845 58.000 -0.005 0.000 0.967 229 F CB 1.718 40.698 39.000 -0.034 0.000 1.169 229 F HN 0.513 nan 8.300 nan 0.000 0.472 230 A N 1.284 124.236 122.820 0.219 0.000 2.381 230 A HA 0.693 5.016 4.320 0.005 0.000 0.299 230 A C -0.680 177.036 177.584 0.221 0.000 1.049 230 A CA -0.647 51.509 52.037 0.198 0.000 0.715 230 A CB 1.052 20.168 19.000 0.193 0.000 1.222 230 A HN 0.781 nan 8.150 nan 0.000 0.428 231 S N 1.336 117.120 115.700 0.141 0.000 2.608 231 S HA 0.811 5.284 4.470 0.005 0.000 0.291 231 S C -0.719 173.999 174.600 0.197 0.000 1.146 231 S CA -0.622 57.641 58.200 0.105 0.000 1.043 231 S CB 1.529 64.745 63.200 0.026 0.000 1.037 231 S HN 1.733 nan 8.310 nan 0.000 0.520 232 L N 1.500 122.824 121.223 0.168 0.000 2.482 232 L HA 0.664 5.007 4.340 0.005 0.000 0.269 232 L C -0.721 176.206 176.870 0.094 0.000 0.967 232 L CA -0.153 54.792 54.840 0.175 0.000 0.851 232 L CB 1.872 44.101 42.059 0.283 0.000 1.242 232 L HN 0.853 nan 8.230 nan 0.000 0.404 233 S N 5.923 121.670 115.700 0.079 0.000 2.433 233 S HA 0.827 5.301 4.470 0.005 0.000 0.310 233 S C -0.621 173.993 174.600 0.024 0.000 1.097 233 S CA -0.442 57.788 58.200 0.050 0.000 1.103 233 S CB 0.335 63.566 63.200 0.051 0.000 0.992 233 S HN 0.550 nan 8.310 nan 0.000 0.469 234 I N 4.125 124.703 120.570 0.013 0.000 2.498 234 I HA 0.509 4.682 4.170 0.005 0.000 0.290 234 I C -1.153 174.963 176.117 -0.001 0.000 1.032 234 I CA -0.657 60.626 61.300 -0.027 0.000 1.073 234 I CB 2.240 40.231 38.000 -0.015 0.000 1.251 234 I HN 0.727 nan 8.210 nan 0.000 0.426 235 D N 3.066 123.443 120.400 -0.038 0.000 2.661 235 D HA 0.251 4.894 4.640 0.005 0.000 0.228 235 D C -1.177 175.138 176.300 0.025 0.000 1.210 235 D CA -0.557 53.465 54.000 0.035 0.000 0.826 235 D CB 1.088 41.923 40.800 0.058 0.000 1.542 235 D HN 0.465 nan 8.370 nan 0.000 0.447 236 Y N 0.662 121.033 120.300 0.118 0.000 2.801 236 Y HA 0.360 4.913 4.550 0.005 0.000 0.318 236 Y C 0.288 176.247 175.900 0.099 0.000 1.073 236 Y CA -0.386 57.801 58.100 0.146 0.000 1.360 236 Y CB 0.505 39.053 38.460 0.147 0.000 1.220 236 Y HN 0.284 nan 8.280 nan 0.000 0.536 237 L N 0.159 121.513 121.223 0.218 0.000 3.066 237 L HA 0.268 4.611 4.340 0.005 0.000 0.265 237 L C 0.617 177.560 176.870 0.122 0.000 1.232 237 L CA -0.183 54.747 54.840 0.149 0.000 1.031 237 L CB 0.229 42.353 42.059 0.109 0.000 1.379 237 L HN 0.073 nan 8.230 nan 0.000 0.563 238 R N 2.481 123.068 120.500 0.145 0.000 2.446 238 R HA 0.121 4.464 4.340 0.005 0.000 0.314 238 R C -2.235 174.133 176.300 0.114 0.000 1.003 238 R CA -1.146 55.027 56.100 0.121 0.000 1.018 238 R CB 0.413 30.797 30.300 0.141 0.000 0.945 238 R HN -0.076 nan 8.270 nan 0.000 0.419 239 P HA 0.013 nan 4.420 nan 0.000 0.272 239 P C -0.068 177.275 177.300 0.072 0.000 1.240 239 P CA -0.413 62.729 63.100 0.070 0.000 0.791 239 P CB 0.765 32.496 31.700 0.052 0.000 0.978 240 Q N 0.866 120.703 119.800 0.062 0.000 2.224 240 Q HA -0.049 4.294 4.340 0.005 0.000 0.203 240 Q C 1.923 177.955 176.000 0.054 0.000 0.970 240 Q CA 1.697 57.536 55.803 0.059 0.000 0.865 240 Q CB -0.933 27.833 28.738 0.047 0.000 0.922 240 Q HN 0.694 nan 8.270 nan 0.000 0.445 241 G N 0.074 108.902 108.800 0.046 0.000 3.026 241 G HA2 0.255 4.218 3.960 0.005 0.000 0.208 241 G HA3 0.255 4.218 3.960 0.005 0.000 0.208 241 G C 0.345 175.272 174.900 0.044 0.000 1.169 241 G CA 0.389 45.513 45.100 0.041 0.000 0.788 241 G HN 0.315 nan 8.290 nan 0.000 0.533 242 A N 1.220 124.073 122.820 0.054 0.000 2.407 242 A HA 0.533 4.856 4.320 0.005 0.000 0.248 242 A C -0.283 177.337 177.584 0.059 0.000 1.082 242 A CA -0.999 51.072 52.037 0.055 0.000 0.785 242 A CB 0.871 19.910 19.000 0.065 0.000 1.020 242 A HN 0.134 nan 8.150 nan 0.000 0.489 243 P HA -0.023 nan 4.420 nan 0.000 0.223 243 P C 0.519 177.864 177.300 0.074 0.000 1.151 243 P CA 1.658 64.791 63.100 0.055 0.000 0.787 243 P CB -0.121 31.605 31.700 0.044 0.000 0.788 244 T N -4.036 110.570 114.554 0.087 0.000 2.865 244 T HA 0.331 4.684 4.350 0.005 0.000 0.294 244 T C 0.807 175.601 174.700 0.157 0.000 1.119 244 T CA -0.465 61.712 62.100 0.128 0.000 1.007 244 T CB 1.060 69.993 68.868 0.109 0.000 1.225 244 T HN 0.133 nan 8.240 nan 0.000 0.515 245 H N -0.449 118.688 119.070 0.111 0.000 2.547 245 H HA 0.278 4.838 4.556 0.005 0.000 0.272 245 H C -0.143 175.338 175.328 0.253 0.000 0.989 245 H CA 0.594 56.727 56.048 0.142 0.000 1.214 245 H CB 0.068 29.884 29.762 0.090 0.000 1.389 245 H HN 0.693 nan 8.280 nan 0.000 0.577 246 D N -0.617 119.593 120.400 -0.317 0.000 2.645 246 D HA 0.235 4.878 4.640 0.005 0.000 0.228 246 D C -1.205 175.076 176.300 -0.032 0.000 1.148 246 D CA -1.031 52.873 54.000 -0.161 0.000 0.860 246 D CB 1.719 42.345 40.800 -0.290 0.000 1.548 246 D HN 0.181 nan 8.370 nan 0.000 0.460 247 D N 0.522 120.913 120.400 -0.015 0.000 2.468 247 D HA 0.182 4.825 4.640 0.005 0.000 0.272 247 D C -1.306 175.023 176.300 0.048 0.000 1.221 247 D CA -0.350 53.659 54.000 0.015 0.000 0.860 247 D CB 0.296 41.105 40.800 0.015 0.000 1.190 247 D HN 0.116 nan 8.370 nan 0.000 0.509 248 D N 2.022 122.499 120.400 0.128 0.000 2.348 248 D HA 0.306 4.949 4.640 0.005 0.000 0.253 248 D C 0.672 177.094 176.300 0.203 0.000 1.161 248 D CA 0.280 54.450 54.000 0.284 0.000 0.876 248 D CB 1.155 42.239 40.800 0.475 0.000 1.160 248 D HN 0.331 nan 8.370 nan 0.000 0.459 252 I N 4.787 125.362 120.570 0.008 0.000 2.382 252 I HA 0.345 4.518 4.170 0.005 0.000 0.285 252 I C -0.497 175.613 176.117 -0.011 0.000 1.007 252 I CA -0.898 60.398 61.300 -0.007 0.000 1.142 252 I CB 2.062 40.040 38.000 -0.036 0.000 1.289 252 I HN 0.199 nan 8.210 nan 0.000 0.453 253 V N 5.654 125.563 119.914 -0.008 0.000 2.347 253 V HA 0.758 4.881 4.120 0.005 0.000 0.280 253 V C 0.595 176.674 176.094 -0.024 0.000 1.021 253 V CA -0.324 61.971 62.300 -0.008 0.000 0.847 253 V CB 1.117 32.943 31.823 0.005 0.000 0.990 253 V HN 0.872 nan 8.190 nan 0.000 0.444 254 G N 2.251 111.035 108.800 -0.027 0.000 3.013 254 G HA2 0.504 4.467 3.960 0.005 0.000 0.278 254 G HA3 0.504 4.467 3.960 0.005 0.000 0.278 254 G C 0.878 175.760 174.900 -0.030 0.000 1.353 254 G CA 0.308 45.386 45.100 -0.037 0.000 1.043 254 G HN 0.659 nan 8.290 nan 0.000 0.523 255 T N -2.128 112.406 114.554 -0.034 0.000 2.951 255 T HA -0.006 4.347 4.350 0.005 0.000 0.268 255 T C 1.894 176.580 174.700 -0.022 0.000 1.073 255 T CA 0.755 62.839 62.100 -0.028 0.000 1.134 255 T CB 0.082 68.931 68.868 -0.031 0.000 0.884 255 T HN 0.300 nan 8.240 nan 0.000 0.479 256 R N 0.931 121.416 120.500 -0.025 0.000 2.167 256 R HA 0.429 4.773 4.340 0.005 0.000 0.201 256 R C 1.209 177.500 176.300 -0.016 0.000 1.024 256 R CA 0.849 56.936 56.100 -0.022 0.000 1.053 256 R CB 0.525 30.809 30.300 -0.027 0.000 0.987 256 R HN 0.542 nan 8.270 nan 0.000 0.493 257 G N -0.087 108.702 108.800 -0.017 0.000 2.606 257 G HA2 0.543 4.506 3.960 0.005 0.000 0.300 257 G HA3 0.543 4.506 3.960 0.005 0.000 0.300 257 G C -1.591 173.304 174.900 -0.008 0.000 1.360 257 G CA -0.645 44.449 45.100 -0.009 0.000 0.783 257 G HN -0.016 nan 8.290 nan 0.000 0.484 258 I N 0.327 120.900 120.570 0.005 0.000 2.512 258 I HA 0.404 4.577 4.170 0.005 0.000 0.287 258 I C -0.728 175.399 176.117 0.017 0.000 1.069 258 I CA -0.916 60.392 61.300 0.012 0.000 1.056 258 I CB 2.331 40.348 38.000 0.028 0.000 1.229 258 I HN 0.200 nan 8.210 nan 0.000 0.429 259 V N 5.622 125.534 119.914 -0.003 0.000 2.435 259 V HA 0.409 4.532 4.120 0.005 0.000 0.290 259 V C -0.247 175.850 176.094 0.005 0.000 1.030 259 V CA -0.420 61.873 62.300 -0.012 0.000 0.881 259 V CB 1.889 33.675 31.823 -0.061 0.000 0.983 259 V HN 0.686 nan 8.190 nan 0.000 0.445 260 E N 2.855 123.082 120.200 0.046 0.000 2.218 260 E HA 0.553 4.906 4.350 0.005 0.000 0.263 260 E C -1.630 175.003 176.600 0.056 0.000 0.879 260 E CA -0.483 55.955 56.400 0.063 0.000 0.762 260 E CB 2.294 32.059 29.700 0.109 0.000 1.166 260 E HN 0.476 nan 8.360 nan 0.000 0.415 261 V N 6.141 126.018 119.914 -0.061 0.000 2.350 261 V HA 0.544 4.667 4.120 0.005 0.000 0.276 261 V C -0.035 176.017 176.094 -0.071 0.000 1.028 261 V CA -0.488 61.715 62.300 -0.162 0.000 0.860 261 V CB 0.983 32.511 31.823 -0.492 0.000 0.990 261 V HN 0.610 nan 8.190 nan 0.000 0.453 262 I N 3.959 124.530 120.570 0.002 0.000 2.787 262 I HA 0.423 4.596 4.170 0.005 0.000 0.294 262 I C -0.232 175.899 176.117 0.023 0.000 1.365 262 I CA -0.417 60.901 61.300 0.029 0.000 1.029 262 I CB 2.136 40.167 38.000 0.053 0.000 1.313 262 I HN 0.658 nan 8.210 nan 0.000 0.431 263 N N 5.721 124.411 118.700 -0.017 0.000 2.708 263 N HA -0.235 4.508 4.740 0.005 0.000 0.251 263 N C -0.007 175.416 175.510 -0.144 0.000 1.017 263 N CA 1.661 54.685 53.050 -0.043 0.000 0.742 263 N CB -0.892 37.604 38.487 0.016 0.000 0.943 263 N HN 0.877 nan 8.380 nan 0.000 0.539 264 E N -3.299 116.692 120.200 -0.349 0.000 3.286 264 E HA -0.289 4.065 4.350 0.005 0.000 0.292 264 E C -0.088 176.244 176.600 -0.445 0.000 0.928 264 E CA 1.046 56.983 56.400 -0.772 0.000 0.982 264 E CB -0.705 28.667 29.700 -0.547 0.000 1.500 264 E HN 0.590 nan 8.360 nan 0.000 0.441 265 R N -0.460 119.891 120.500 -0.249 0.000 2.888 265 R HA 0.711 5.054 4.340 0.005 0.000 0.266 265 R C -0.780 175.355 176.300 -0.275 0.000 1.020 265 R CA -0.816 55.136 56.100 -0.248 0.000 0.963 265 R CB 2.160 32.321 30.300 -0.232 0.000 1.197 265 R HN -0.107 nan 8.270 nan 0.000 0.481 266 V N 2.176 121.800 119.914 -0.484 0.000 2.588 266 V HA 0.540 4.663 4.120 0.005 0.000 0.304 266 V C -1.201 174.500 176.094 -0.654 0.000 1.042 266 V CA -0.658 61.411 62.300 -0.385 0.000 0.877 266 V CB 1.381 33.045 31.823 -0.264 0.000 0.996 266 V HN 0.499 nan 8.190 nan 0.000 0.425 267 F N 4.601 124.471 119.950 -0.133 0.000 2.561 267 F HA 0.812 5.342 4.527 0.005 0.000 0.321 267 F C -0.416 175.288 175.800 -0.161 0.000 1.065 267 F CA -0.964 56.925 58.000 -0.184 0.000 0.934 267 F CB 1.990 40.883 39.000 -0.180 0.000 1.215 267 F HN 0.329 nan 8.300 nan 0.000 0.471 268 L N 1.506 122.710 121.223 -0.032 0.000 2.410 268 L HA 0.745 5.088 4.340 0.005 0.000 0.270 268 L C -0.907 175.955 176.870 -0.014 0.000 0.983 268 L CA -0.071 54.752 54.840 -0.028 0.000 0.822 268 L CB 2.076 44.099 42.059 -0.060 0.000 1.285 268 L HN 0.600 nan 8.230 nan 0.000 0.409 269 T N 3.968 118.556 114.554 0.055 0.000 2.812 269 T HA 0.765 5.119 4.350 0.005 0.000 0.282 269 T C -1.109 173.616 174.700 0.041 0.000 0.990 269 T CA -0.414 61.742 62.100 0.094 0.000 0.960 269 T CB 1.399 70.370 68.868 0.170 0.000 0.948 269 T HN 0.797 nan 8.240 nan 0.000 0.438 270 D N 1.204 121.621 120.400 0.029 0.000 3.236 270 D HA 0.172 4.815 4.640 0.005 0.000 0.325 270 D C 0.896 177.202 176.300 0.010 0.000 1.352 270 D CA -0.707 53.299 54.000 0.010 0.000 0.979 270 D CB -0.036 40.761 40.800 -0.005 0.000 1.410 270 D HN 0.343 nan 8.370 nan 0.000 0.588 271 E N 0.332 120.533 120.200 0.001 0.000 2.114 271 E HA -0.215 4.138 4.350 0.005 0.000 0.199 271 E C 1.284 177.886 176.600 0.003 0.000 1.008 271 E CA 1.587 57.986 56.400 -0.000 0.000 0.810 271 E CB -0.338 29.359 29.700 -0.006 0.000 0.739 271 E HN 0.367 nan 8.360 nan 0.000 0.456 272 K N 0.250 120.652 120.400 0.003 0.000 2.444 272 K HA 0.220 4.543 4.320 0.005 0.000 0.193 272 K C 0.543 177.152 176.600 0.015 0.000 1.024 272 K CA 0.308 56.597 56.287 0.004 0.000 1.077 272 K CB 0.822 33.320 32.500 -0.004 0.000 0.833 272 K HN 0.249 nan 8.250 nan 0.000 0.517 273 G N 1.098 109.914 108.800 0.028 0.000 2.466 273 G HA2 -0.228 3.736 3.960 0.005 0.000 0.316 273 G HA3 -0.228 3.736 3.960 0.005 0.000 0.316 273 G C -1.623 173.331 174.900 0.090 0.000 1.270 273 G CA -0.844 44.290 45.100 0.056 0.000 0.982 273 G HN 0.380 nan 8.290 nan 0.000 0.506 274 H N 1.030 120.109 119.070 0.015 0.000 2.489 274 H HA 0.793 5.352 4.556 0.005 0.000 0.322 274 H C 0.657 176.021 175.328 0.060 0.000 1.091 274 H CA 0.159 56.227 56.048 0.033 0.000 1.291 274 H CB 0.665 30.435 29.762 0.013 0.000 1.436 274 H HN 0.820 nan 8.280 nan 0.000 0.480 275 R N 3.156 123.448 120.500 -0.346 0.000 2.629 275 R HA 0.260 4.603 4.340 0.005 0.000 0.266 275 R C -1.155 175.047 176.300 -0.163 0.000 1.051 275 R CA -1.086 54.910 56.100 -0.172 0.000 0.895 275 R CB 1.089 31.338 30.300 -0.084 0.000 1.246 275 R HN 0.619 nan 8.270 nan 0.000 0.459 276 E N 1.563 121.708 120.200 -0.092 0.000 2.390 276 E HA 0.294 4.647 4.350 0.005 0.000 0.261 276 E C -0.997 175.422 176.600 -0.302 0.000 1.076 276 E CA -0.613 55.564 56.400 -0.371 0.000 0.905 276 E CB 1.296 30.758 29.700 -0.396 0.000 0.984 276 E HN 0.368 nan 8.360 nan 0.000 0.427 277 V N 5.274 124.961 119.914 -0.378 0.000 2.540 277 V HA 0.375 4.498 4.120 0.005 0.000 0.302 277 V C -2.104 173.859 176.094 -0.217 0.000 1.035 277 V CA -1.682 60.473 62.300 -0.240 0.000 0.873 277 V CB 1.462 33.159 31.823 -0.211 0.000 0.992 277 V HN 0.791 nan 8.190 nan 0.000 0.428 278 P HA 0.261 nan 4.420 nan 0.000 0.271 278 P C -1.000 176.240 177.300 -0.100 0.000 1.218 278 P CA -0.171 62.861 63.100 -0.112 0.000 0.780 278 P CB 0.884 32.536 31.700 -0.079 0.000 0.901 279 L N 2.652 123.828 121.223 -0.078 0.000 2.289 279 L HA 0.270 4.614 4.340 0.005 0.000 0.285 279 L C 1.181 178.036 176.870 -0.026 0.000 1.049 279 L CA -1.163 53.644 54.840 -0.054 0.000 0.804 279 L CB 1.198 43.238 42.059 -0.031 0.000 1.195 279 L HN 0.252 nan 8.230 nan 0.000 0.428 280 V N -0.100 119.802 119.914 -0.020 0.000 3.566 280 V HA 0.101 4.224 4.120 0.005 0.000 0.301 280 V C 0.334 176.441 176.094 0.022 0.000 1.105 280 V CA -0.670 61.630 62.300 -0.001 0.000 1.142 280 V CB 0.444 32.268 31.823 0.002 0.000 1.107 280 V HN 0.855 nan 8.190 nan 0.000 0.481 281 E N 1.202 121.420 120.200 0.030 0.000 2.360 281 E HA 0.242 4.595 4.350 0.005 0.000 0.269 281 E C 0.286 176.929 176.600 0.071 0.000 1.022 281 E CA -0.380 56.048 56.400 0.046 0.000 0.887 281 E CB 0.579 30.304 29.700 0.040 0.000 0.990 281 E HN 0.844 nan 8.360 nan 0.000 0.426 282 K N 2.176 122.628 120.400 0.087 0.000 2.494 282 K HA 0.236 4.559 4.320 0.005 0.000 0.273 282 K C 0.429 177.113 176.600 0.140 0.000 0.970 282 K CA 0.037 56.398 56.287 0.122 0.000 0.963 282 K CB 0.531 33.108 32.500 0.128 0.000 0.913 282 K HN 0.456 nan 8.250 nan 0.000 0.502 283 G N 0.343 109.270 108.800 0.211 0.000 2.671 283 G HA2 0.302 4.265 3.960 0.005 0.000 0.275 283 G HA3 0.302 4.265 3.960 0.005 0.000 0.275 283 G C -1.169 173.845 174.900 0.189 0.000 1.368 283 G CA -0.428 44.831 45.100 0.266 0.000 1.044 283 G HN 0.542 nan 8.290 nan 0.000 0.543 284 Q N -0.586 119.231 119.800 0.029 0.000 2.281 284 Q HA 0.198 4.541 4.340 0.005 0.000 0.263 284 Q C 0.523 176.182 176.000 -0.568 0.000 0.989 284 Q CA -0.640 55.063 55.803 -0.166 0.000 0.852 284 Q CB 2.604 31.327 28.738 -0.024 0.000 1.337 284 Q HN 0.554 nan 8.270 nan 0.000 0.418 285 I N 3.689 123.753 120.570 -0.844 0.000 2.179 285 I HA -0.217 3.956 4.170 0.005 0.000 0.242 285 I C 1.325 177.181 176.117 -0.434 0.000 1.088 285 I CA 1.311 61.990 61.300 -1.036 0.000 1.357 285 I CB 0.031 37.600 38.000 -0.719 0.000 1.051 285 I HN 0.668 nan 8.210 nan 0.000 0.409 286 F N 1.917 121.595 119.950 -0.454 0.000 2.206 286 F HA -0.147 4.383 4.527 0.005 0.000 0.298 286 F C 2.361 178.032 175.800 -0.216 0.000 1.090 286 F CA 1.560 59.276 58.000 -0.473 0.000 1.323 286 F CB -0.348 38.400 39.000 -0.420 0.000 1.028 286 F HN 0.136 nan 8.300 nan 0.000 0.492 287 E N -0.416 119.694 120.200 -0.150 0.000 2.085 287 E HA -0.282 4.071 4.350 0.005 0.000 0.194 287 E C 1.820 178.310 176.600 -0.184 0.000 0.994 287 E CA 1.535 57.843 56.400 -0.155 0.000 0.801 287 E CB -0.357 29.302 29.700 -0.069 0.000 0.743 287 E HN 0.347 nan 8.360 nan 0.000 0.453 288 D N 0.166 120.465 120.400 -0.168 0.000 2.097 288 D HA -0.175 4.468 4.640 0.005 0.000 0.195 288 D C 1.653 177.863 176.300 -0.150 0.000 0.989 288 D CA 0.767 54.709 54.000 -0.097 0.000 0.827 288 D CB -0.267 40.550 40.800 0.028 0.000 0.966 288 D HN 0.058 nan 8.370 nan 0.000 0.456 289 F N 0.795 120.538 119.950 -0.345 0.000 2.063 289 F HA -0.219 4.311 4.527 0.005 0.000 0.298 289 F C 2.186 177.686 175.800 -0.501 0.000 1.109 289 F CA 1.502 59.266 58.000 -0.393 0.000 1.212 289 F CB -0.336 38.324 39.000 -0.568 0.000 0.973 289 F HN -0.014 nan 8.300 nan 0.000 0.480 290 L N -0.158 120.816 121.223 -0.415 0.000 2.127 290 L HA -0.221 4.122 4.340 0.005 0.000 0.211 290 L C 2.557 179.222 176.870 -0.342 0.000 1.089 290 L CA 1.331 55.930 54.840 -0.402 0.000 0.757 290 L CB -0.623 41.213 42.059 -0.372 0.000 0.899 290 L HN 0.094 nan 8.230 nan 0.000 0.434 291 R N -0.231 120.089 120.500 -0.299 0.000 2.092 291 R HA -0.194 4.149 4.340 0.005 0.000 0.231 291 R C 2.197 178.295 176.300 -0.337 0.000 1.119 291 R CA 1.384 57.333 56.100 -0.252 0.000 0.970 291 R CB -0.195 29.999 30.300 -0.178 0.000 0.864 291 R HN 0.303 nan 8.270 nan 0.000 0.440 292 E N 1.174 121.079 120.200 -0.490 0.000 2.051 292 E HA -0.165 4.188 4.350 0.005 0.000 0.192 292 E C 1.787 177.978 176.600 -0.682 0.000 0.991 292 E CA 1.209 57.200 56.400 -0.682 0.000 0.799 292 E CB -0.009 29.001 29.700 -1.150 0.000 0.748 292 E HN 0.076 nan 8.360 nan 0.000 0.449 293 I N 0.807 120.935 120.570 -0.737 0.000 2.208 293 I HA -0.226 3.947 4.170 0.005 0.000 0.245 293 I C 2.067 177.968 176.117 -0.360 0.000 1.097 293 I CA 1.523 62.449 61.300 -0.623 0.000 1.363 293 I CB -1.005 36.656 38.000 -0.565 0.000 1.051 293 I HN 0.167 nan 8.210 nan 0.000 0.413 294 R N 0.372 120.699 120.500 -0.288 0.000 2.320 294 R HA 0.168 4.511 4.340 0.005 0.000 0.211 294 R C 1.339 177.546 176.300 -0.156 0.000 0.931 294 R CA 0.570 56.562 56.100 -0.179 0.000 1.071 294 R CB -0.074 30.139 30.300 -0.146 0.000 1.025 294 R HN 0.502 nan 8.270 nan 0.000 0.495 295 G N 1.312 109.995 108.800 -0.195 0.000 2.168 295 G HA2 -0.359 3.604 3.960 0.005 0.000 0.257 295 G HA3 -0.359 3.604 3.960 0.005 0.000 0.257 295 G C 0.691 175.514 174.900 -0.130 0.000 0.997 295 G CA 0.635 45.642 45.100 -0.154 0.000 0.708 295 G HN 0.442 nan 8.290 nan 0.000 0.520 296 Q N -0.828 118.887 119.800 -0.142 0.000 2.269 296 Q HA 0.372 4.715 4.340 0.005 0.000 0.201 296 Q C 1.567 177.504 176.000 -0.105 0.000 0.946 296 Q CA 0.981 56.718 55.803 -0.109 0.000 0.877 296 Q CB 0.372 29.047 28.738 -0.104 0.000 0.963 296 Q HN 0.832 nan 8.270 nan 0.000 0.472 297 G N -0.392 108.326 108.800 -0.138 0.000 2.619 297 G HA2 0.359 4.323 3.960 0.005 0.000 0.305 297 G HA3 0.359 4.323 3.960 0.005 0.000 0.305 297 G C -1.609 173.196 174.900 -0.160 0.000 1.330 297 G CA -0.763 44.266 45.100 -0.118 0.000 0.789 297 G HN -0.240 nan 8.290 nan 0.000 0.487 298 K N 0.049 120.377 120.400 -0.120 0.000 2.274 298 K HA 0.487 4.810 4.320 0.005 0.000 0.262 298 K C 0.056 176.598 176.600 -0.097 0.000 0.961 298 K CA -0.418 55.789 56.287 -0.133 0.000 0.833 298 K CB 1.504 33.964 32.500 -0.067 0.000 1.102 298 K HN 0.636 nan 8.250 nan 0.000 0.436 302 T N 2.302 116.863 114.554 0.011 0.000 2.902 302 T HA 0.547 4.900 4.350 0.005 0.000 0.280 302 T C -1.689 172.853 174.700 -0.262 0.000 0.992 302 T CA -1.875 60.215 62.100 -0.018 0.000 1.015 302 T CB 2.103 70.985 68.868 0.024 0.000 1.044 302 T HN 0.336 nan 8.240 nan 0.000 0.520 303 P HA -0.081 nan 4.420 nan 0.000 0.215 303 P C 1.236 178.221 177.300 -0.525 0.000 1.153 303 P CA 1.121 63.607 63.100 -1.023 0.000 0.853 303 P CB 0.042 31.013 31.700 -1.216 0.000 0.788 304 E N -0.489 119.573 120.200 -0.230 0.000 2.110 304 E HA -0.172 4.181 4.350 0.005 0.000 0.193 304 E C 1.763 178.294 176.600 -0.115 0.000 0.988 304 E CA 1.192 57.539 56.400 -0.088 0.000 0.804 304 E CB -0.984 28.723 29.700 0.012 0.000 0.745 304 E HN 0.271 nan 8.360 nan 0.000 0.458 305 D N -0.308 120.023 120.400 -0.115 0.000 2.117 305 D HA -0.085 4.558 4.640 0.005 0.000 0.197 305 D C 1.895 178.062 176.300 -0.221 0.000 0.987 305 D CA 1.107 55.011 54.000 -0.159 0.000 0.829 305 D CB -0.248 40.491 40.800 -0.102 0.000 0.961 305 D HN 0.034 nan 8.370 nan 0.000 0.460 306 S N 0.105 115.709 115.700 -0.159 0.000 2.368 306 S HA -0.035 4.438 4.470 0.005 0.000 0.224 306 S C 2.202 176.798 174.600 -0.006 0.000 1.029 306 S CA 0.351 58.541 58.200 -0.018 0.000 0.988 306 S CB -0.031 63.152 63.200 -0.029 0.000 0.838 306 S HN 0.241 nan 8.310 nan 0.000 0.462 307 I N 1.017 121.568 120.570 -0.031 0.000 2.179 307 I HA -0.180 3.993 4.170 0.005 0.000 0.242 307 I C 2.303 178.370 176.117 -0.083 0.000 1.088 307 I CA 0.882 62.175 61.300 -0.012 0.000 1.357 307 I CB -0.284 37.729 38.000 0.022 0.000 1.051 307 I HN 0.236 nan 8.210 nan 0.000 0.409 308 L N 0.617 121.746 121.223 -0.157 0.000 2.027 308 L HA -0.175 4.168 4.340 0.005 0.000 0.206 308 L C 2.747 179.430 176.870 -0.312 0.000 1.074 308 L CA 2.519 57.219 54.840 -0.233 0.000 0.745 308 L CB -1.035 40.824 42.059 -0.332 0.000 0.898 308 L HN 0.433 nan 8.230 nan 0.000 0.433 309 T N -5.009 109.329 114.554 -0.360 0.000 2.788 309 T HA -0.170 4.183 4.350 0.005 0.000 0.268 309 T C 1.809 176.368 174.700 -0.234 0.000 1.044 309 T CA 1.771 63.644 62.100 -0.378 0.000 1.139 309 T CB -1.114 67.489 68.868 -0.443 0.000 0.867 309 T HN 0.339 nan 8.240 nan 0.000 0.454 310 T N 1.607 116.076 114.554 -0.141 0.000 2.777 310 T HA -0.065 4.288 4.350 0.005 0.000 0.266 310 T C 1.838 176.443 174.700 -0.158 0.000 1.040 310 T CA 1.488 63.512 62.100 -0.125 0.000 1.141 310 T CB -0.369 68.445 68.868 -0.092 0.000 0.868 310 T HN 0.647 nan 8.240 nan 0.000 0.444 311 E N 0.543 120.666 120.200 -0.129 0.000 2.058 311 E HA -0.154 4.199 4.350 0.005 0.000 0.194 311 E C 2.122 178.688 176.600 -0.055 0.000 0.997 311 E CA 1.217 57.580 56.400 -0.063 0.000 0.801 311 E CB -0.243 29.453 29.700 -0.008 0.000 0.746 311 E HN 0.498 nan 8.360 nan 0.000 0.450 312 I N 1.009 121.480 120.570 -0.165 0.000 2.252 312 I HA -0.237 3.936 4.170 0.005 0.000 0.245 312 I C 2.620 178.692 176.117 -0.075 0.000 1.102 312 I CA 1.079 62.267 61.300 -0.185 0.000 1.385 312 I CB -0.298 37.364 38.000 -0.565 0.000 1.064 312 I HN 0.166 nan 8.210 nan 0.000 0.414 313 A N 0.808 123.553 122.820 -0.125 0.000 1.902 313 A HA -0.144 4.179 4.320 0.005 0.000 0.217 313 A C 2.301 179.841 177.584 -0.073 0.000 1.181 313 A CA 1.383 53.376 52.037 -0.073 0.000 0.623 313 A CB -0.838 18.096 19.000 -0.110 0.000 0.818 313 A HN 0.383 nan 8.150 nan 0.000 0.443 314 L N -1.137 119.988 121.223 -0.163 0.000 2.083 314 L HA -0.185 4.158 4.340 0.005 0.000 0.209 314 L C 2.567 179.436 176.870 -0.002 0.000 1.083 314 L CA 1.704 56.367 54.840 -0.295 0.000 0.752 314 L CB -0.414 41.122 42.059 -0.871 0.000 0.899 314 L HN 0.322 nan 8.230 nan 0.000 0.433 315 K N -0.021 120.485 120.400 0.176 0.000 2.097 315 K HA -0.112 4.212 4.320 0.005 0.000 0.205 315 K C 2.202 178.890 176.600 0.146 0.000 1.050 315 K CA 1.289 57.743 56.287 0.278 0.000 0.938 315 K CB -0.173 32.471 32.500 0.241 0.000 0.718 315 K HN 0.285 nan 8.250 nan 0.000 0.442 316 A N 0.951 123.832 122.820 0.102 0.000 1.897 316 A HA -0.135 4.188 4.320 0.005 0.000 0.215 316 A C 2.048 179.610 177.584 -0.037 0.000 1.181 316 A CA 1.211 53.267 52.037 0.032 0.000 0.620 316 A CB -0.386 18.661 19.000 0.078 0.000 0.821 316 A HN 0.187 nan 8.150 nan 0.000 0.443 317 R N -0.795 119.705 120.500 -0.001 0.000 2.091 317 R HA -0.157 4.187 4.340 0.005 0.000 0.238 317 R C 2.048 178.354 176.300 0.009 0.000 1.136 317 R CA 1.716 57.819 56.100 0.005 0.000 0.959 317 R CB -0.430 29.894 30.300 0.039 0.000 0.856 317 R HN 0.442 nan 8.270 nan 0.000 0.437 318 L N 0.470 121.739 121.223 0.076 0.000 2.042 318 L HA -0.168 4.175 4.340 0.005 0.000 0.210 318 L C 2.309 179.189 176.870 0.018 0.000 1.076 318 L CA 2.188 57.092 54.840 0.106 0.000 0.749 318 L CB -0.806 41.381 42.059 0.214 0.000 0.893 318 L HN 0.128 nan 8.230 nan 0.000 0.432 319 S N -0.943 114.741 115.700 -0.028 0.000 2.368 319 S HA -0.159 4.314 4.470 0.005 0.000 0.225 319 S C 2.132 176.606 174.600 -0.211 0.000 1.030 319 S CA 1.207 59.349 58.200 -0.097 0.000 0.999 319 S CB -0.450 62.673 63.200 -0.128 0.000 0.844 319 S HN 0.647 nan 8.310 nan 0.000 0.459 320 A N 0.965 123.593 122.820 -0.320 0.000 1.969 320 A HA -0.053 4.270 4.320 0.005 0.000 0.218 320 A C 1.805 179.178 177.584 -0.351 0.000 1.169 320 A CA 1.688 53.391 52.037 -0.556 0.000 0.635 320 A CB -0.601 17.715 19.000 -1.140 0.000 0.810 320 A HN 0.543 nan 8.150 nan 0.000 0.445 321 D N -1.034 119.288 120.400 -0.129 0.000 2.317 321 D HA -0.037 4.606 4.640 0.005 0.000 0.211 321 D C 1.776 178.098 176.300 0.037 0.000 0.966 321 D CA 1.727 55.762 54.000 0.059 0.000 0.876 321 D CB 0.103 40.969 40.800 0.111 0.000 0.927 321 D HN 0.650 nan 8.370 nan 0.000 0.519 322 T N -5.056 109.498 114.554 -0.001 0.000 2.958 322 T HA 0.338 4.691 4.350 0.005 0.000 0.256 322 T C 1.641 176.352 174.700 0.019 0.000 0.983 322 T CA 0.595 62.706 62.100 0.019 0.000 0.924 322 T CB 0.976 69.859 68.868 0.025 0.000 1.136 322 T HN 0.067 nan 8.240 nan 0.000 0.506 323 G N 1.781 110.575 108.800 -0.009 0.000 2.148 323 G HA2 -0.212 3.751 3.960 0.005 0.000 0.254 323 G HA3 -0.212 3.751 3.960 0.005 0.000 0.254 323 G C -0.149 174.827 174.900 0.128 0.000 0.981 323 G CA 0.150 45.275 45.100 0.041 0.000 0.670 323 G HN 0.674 nan 8.290 nan 0.000 0.528 324 Q N -0.410 119.439 119.800 0.083 0.000 2.226 324 Q HA 0.629 4.973 4.340 0.005 0.000 0.256 324 Q C 0.837 176.931 176.000 0.156 0.000 0.962 324 Q CA -0.856 55.012 55.803 0.108 0.000 0.887 324 Q CB 1.434 30.205 28.738 0.056 0.000 1.282 324 Q HN 0.432 nan 8.270 nan 0.000 0.449 325 I N 1.096 121.761 120.570 0.157 0.000 2.556 325 I HA 0.067 4.240 4.170 0.005 0.000 0.284 325 I C -0.169 175.999 176.117 0.085 0.000 1.114 325 I CA -0.223 61.161 61.300 0.141 0.000 1.418 325 I CB 0.597 38.630 38.000 0.055 0.000 1.394 325 I HN 0.091 nan 8.210 nan 0.000 0.552 326 V N 7.598 127.564 119.914 0.088 0.000 2.417 326 V HA 0.283 4.406 4.120 0.005 0.000 0.291 326 V C -0.014 176.138 176.094 0.095 0.000 1.024 326 V CA -0.760 61.586 62.300 0.076 0.000 0.861 326 V CB 1.602 33.472 31.823 0.078 0.000 0.985 326 V HN 0.344 nan 8.190 nan 0.000 0.436 327 L N 5.800 127.067 121.223 0.073 0.000 2.397 327 L HA 0.454 4.798 4.340 0.005 0.000 0.271 327 L C 0.131 177.058 176.870 0.096 0.000 1.148 327 L CA 0.756 55.647 54.840 0.085 0.000 0.825 327 L CB 0.714 42.807 42.059 0.057 0.000 1.117 327 L HN 0.453 nan 8.230 nan 0.000 0.456 328 I N 0.000 120.647 120.570 0.128 0.000 2.984 328 I HA 0.000 4.173 4.170 0.005 0.000 0.288 328 I CA 0.000 61.378 61.300 0.130 0.000 1.566 328 I CB 0.000 38.115 38.000 0.191 0.000 1.214 328 I HN 0.000 nan 8.210 nan 0.000 0.494