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 1wqg_1_A DATA FIRST_RESID 2 DATA SEQUENCE IDEALFDAEE KMEKAVAVAR DDLSTIRTGR ANPGMFSRIT IDYYGAATPI DATA SEQUENCE TQLASINVPE ARLVVIKPYE ANQLRAIETA IRNSDLGVNP TNDGALIRVA DATA SEQUENCE VPQLTEERRR ELVKQAKHKG EEAKVSVRNI RRKAMEELHR IRKEGEAGED DATA SEQUENCE EVGRAEKDLD KTTHQYVTQI DELVKHKEGE LLEV 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.955 176.117 -0.270 0.000 1.063 2 I CA 0.000 61.215 61.300 -0.141 0.000 1.566 2 I CB 0.000 37.944 38.000 -0.094 0.000 1.214 3 D N 1.842 122.007 120.400 -0.393 0.000 2.084 3 D HA -0.182 4.459 4.640 0.001 0.000 0.196 3 D C 1.483 177.175 176.300 -1.012 0.000 0.985 3 D CA 1.555 55.005 54.000 -0.917 0.000 0.826 3 D CB 0.098 40.446 40.800 -0.754 0.000 0.978 3 D HN 0.363 nan 8.370 nan 0.000 0.456 4 E N 0.997 120.911 120.200 -0.476 0.000 2.048 4 E HA -0.238 4.113 4.350 0.001 0.000 0.202 4 E C 2.114 178.610 176.600 -0.173 0.000 1.021 4 E CA 1.694 57.952 56.400 -0.236 0.000 0.825 4 E CB -0.116 29.509 29.700 -0.125 0.000 0.756 4 E HN 0.211 nan 8.360 nan 0.000 0.454 5 A N 0.368 123.090 122.820 -0.163 0.000 1.873 5 A HA -0.222 4.098 4.320 0.001 0.000 0.218 5 A C 2.235 179.777 177.584 -0.070 0.000 1.193 5 A CA 1.657 53.636 52.037 -0.098 0.000 0.629 5 A CB -0.832 18.113 19.000 -0.092 0.000 0.826 5 A HN 0.265 nan 8.150 nan 0.000 0.447 6 L N -1.735 119.416 121.223 -0.120 0.000 2.056 6 L HA -0.130 4.210 4.340 0.001 0.000 0.207 6 L C 2.532 179.527 176.870 0.207 0.000 1.078 6 L CA 1.012 55.860 54.840 0.014 0.000 0.749 6 L CB -0.556 41.510 42.059 0.011 0.000 0.901 6 L HN 0.347 nan 8.230 nan 0.000 0.433 7 F N 0.228 120.187 119.950 0.014 0.000 2.186 7 F HA -0.199 4.329 4.527 0.001 0.000 0.299 7 F C 2.399 178.204 175.800 0.009 0.000 1.090 7 F CA 1.157 59.166 58.000 0.015 0.000 1.307 7 F CB -1.110 37.897 39.000 0.011 0.000 1.019 7 F HN 0.194 nan 8.300 nan 0.000 0.489 8 D N 0.037 120.546 120.400 0.181 0.000 2.117 8 D HA -0.089 4.551 4.640 0.001 0.000 0.198 8 D C 2.225 178.562 176.300 0.061 0.000 0.982 8 D CA 1.265 55.320 54.000 0.091 0.000 0.828 8 D CB -0.138 40.690 40.800 0.045 0.000 0.967 8 D HN 0.087 nan 8.370 nan 0.000 0.464 9 A N 0.451 123.308 122.820 0.062 0.000 1.877 9 A HA -0.202 4.119 4.320 0.001 0.000 0.216 9 A C 2.188 179.803 177.584 0.051 0.000 1.186 9 A CA 1.888 53.951 52.037 0.043 0.000 0.620 9 A CB -0.872 18.154 19.000 0.043 0.000 0.822 9 A HN 0.417 nan 8.150 nan 0.000 0.443 10 E N -0.334 119.924 120.200 0.097 0.000 2.077 10 E HA -0.265 4.086 4.350 0.001 0.000 0.193 10 E C 2.027 178.631 176.600 0.005 0.000 0.989 10 E CA 1.470 57.934 56.400 0.106 0.000 0.800 10 E CB -0.178 29.622 29.700 0.166 0.000 0.746 10 E HN 0.755 nan 8.360 nan 0.000 0.452 11 E N 0.395 120.605 120.200 0.018 0.000 2.077 11 E HA -0.224 4.127 4.350 0.001 0.000 0.193 11 E C 1.950 178.511 176.600 -0.065 0.000 0.989 11 E CA 1.310 57.695 56.400 -0.024 0.000 0.800 11 E CB 0.101 29.806 29.700 0.008 0.000 0.746 11 E HN 0.127 nan 8.360 nan 0.000 0.452 12 K N -0.151 120.223 120.400 -0.042 0.000 2.097 12 K HA -0.123 4.198 4.320 0.001 0.000 0.206 12 K C 2.184 178.723 176.600 -0.101 0.000 1.049 12 K CA 1.634 57.889 56.287 -0.054 0.000 0.933 12 K CB -0.079 32.405 32.500 -0.027 0.000 0.717 12 K HN 0.227 nan 8.250 nan 0.000 0.442 13 M N 0.324 119.840 119.600 -0.141 0.000 2.132 13 M HA -0.169 4.312 4.480 0.001 0.000 0.263 13 M C 1.844 177.865 176.300 -0.465 0.000 1.065 13 M CA 1.615 56.772 55.300 -0.237 0.000 1.122 13 M CB -0.138 32.349 32.600 -0.190 0.000 1.365 13 M HN 0.113 nan 8.290 nan 0.000 0.411 14 E N 0.324 120.179 120.200 -0.574 0.000 2.118 14 E HA -0.257 4.093 4.350 0.001 0.000 0.195 14 E C 1.871 178.323 176.600 -0.247 0.000 0.992 14 E CA 1.445 57.531 56.400 -0.524 0.000 0.804 14 E CB -0.099 29.402 29.700 -0.331 0.000 0.741 14 E HN 0.312 nan 8.360 nan 0.000 0.458 15 K N 1.198 121.498 120.400 -0.167 0.000 2.025 15 K HA -0.088 4.233 4.320 0.001 0.000 0.207 15 K C 1.994 178.544 176.600 -0.084 0.000 1.049 15 K CA 1.491 57.721 56.287 -0.095 0.000 0.933 15 K CB -0.326 32.136 32.500 -0.065 0.000 0.714 15 K HN 0.073 nan 8.250 nan 0.000 0.438 16 A N 0.573 123.336 122.820 -0.095 0.000 1.940 16 A HA -0.102 4.219 4.320 0.001 0.000 0.219 16 A C 2.311 179.859 177.584 -0.059 0.000 1.176 16 A CA 1.875 53.873 52.037 -0.066 0.000 0.631 16 A CB -0.779 18.184 19.000 -0.062 0.000 0.814 16 A HN 0.179 nan 8.150 nan 0.000 0.446 17 V N -0.420 119.436 119.914 -0.096 0.000 2.427 17 V HA -0.186 3.934 4.120 0.001 0.000 0.248 17 V C 2.992 179.070 176.094 -0.028 0.000 1.051 17 V CA 1.752 64.020 62.300 -0.053 0.000 1.048 17 V CB -1.114 30.672 31.823 -0.062 0.000 0.666 17 V HN 0.610 nan 8.190 nan 0.000 0.456 18 A N -0.222 122.573 122.820 -0.043 0.000 1.930 18 A HA -0.124 4.197 4.320 0.001 0.000 0.217 18 A C 2.392 179.970 177.584 -0.009 0.000 1.175 18 A CA 1.790 53.816 52.037 -0.019 0.000 0.627 18 A CB -0.595 18.390 19.000 -0.026 0.000 0.815 18 A HN 0.315 nan 8.150 nan 0.000 0.443 19 V N -0.036 119.869 119.914 -0.016 0.000 2.343 19 V HA -0.275 3.846 4.120 0.001 0.000 0.247 19 V C 3.067 179.163 176.094 0.003 0.000 1.051 19 V CA 1.958 64.254 62.300 -0.006 0.000 1.036 19 V CB -1.192 30.625 31.823 -0.009 0.000 0.654 19 V HN 0.618 nan 8.190 nan 0.000 0.451 20 A N -0.445 122.376 122.820 0.001 0.000 1.883 20 A HA -0.271 4.050 4.320 0.001 0.000 0.217 20 A C 2.387 179.982 177.584 0.018 0.000 1.186 20 A CA 2.092 54.136 52.037 0.011 0.000 0.624 20 A CB -0.580 18.426 19.000 0.009 0.000 0.822 20 A HN 0.470 nan 8.150 nan 0.000 0.444 21 R N -0.447 120.064 120.500 0.018 0.000 2.097 21 R HA -0.187 4.153 4.340 0.001 0.000 0.236 21 R C 1.810 178.125 176.300 0.025 0.000 1.135 21 R CA 1.986 58.102 56.100 0.026 0.000 0.934 21 R CB -0.461 29.855 30.300 0.027 0.000 0.846 21 R HN 0.515 nan 8.270 nan 0.000 0.431 22 D N 0.145 120.557 120.400 0.020 0.000 2.116 22 D HA -0.186 4.454 4.640 0.001 0.000 0.193 22 D C 1.550 177.862 176.300 0.020 0.000 0.998 22 D CA 1.368 55.380 54.000 0.020 0.000 0.836 22 D CB -0.534 40.276 40.800 0.016 0.000 0.951 22 D HN 0.243 nan 8.370 nan 0.000 0.449 23 D N 0.129 120.541 120.400 0.019 0.000 2.097 23 D HA -0.093 4.547 4.640 0.001 0.000 0.195 23 D C 2.280 178.593 176.300 0.021 0.000 0.989 23 D CA 0.563 54.575 54.000 0.021 0.000 0.827 23 D CB -0.287 40.529 40.800 0.026 0.000 0.966 23 D HN 0.133 nan 8.370 nan 0.000 0.456 24 L N 0.474 121.712 121.223 0.025 0.000 2.081 24 L HA -0.209 4.132 4.340 0.001 0.000 0.212 24 L C 2.514 179.397 176.870 0.020 0.000 1.080 24 L CA 1.537 56.392 54.840 0.026 0.000 0.754 24 L CB -0.703 41.375 42.059 0.032 0.000 0.893 24 L HN 0.142 nan 8.230 nan 0.000 0.433 25 S N -1.276 114.438 115.700 0.023 0.000 2.507 25 S HA -0.142 4.329 4.470 0.001 0.000 0.235 25 S C 1.801 176.407 174.600 0.011 0.000 0.988 25 S CA 1.173 59.386 58.200 0.022 0.000 0.944 25 S CB -0.795 62.423 63.200 0.029 0.000 0.762 25 S HN 0.592 nan 8.310 nan 0.000 0.526 26 T N -0.431 114.125 114.554 0.003 0.000 3.148 26 T HA 0.351 4.701 4.350 0.001 0.000 0.253 26 T C 0.497 175.174 174.700 -0.038 0.000 1.134 26 T CA -0.310 61.780 62.100 -0.016 0.000 1.051 26 T CB -0.751 68.110 68.868 -0.012 0.000 0.959 26 T HN 0.459 nan 8.240 nan 0.000 0.525 27 I N 2.574 123.128 120.570 -0.027 0.000 2.371 27 I HA 0.349 4.519 4.170 0.001 0.000 0.290 27 I C 0.575 176.661 176.117 -0.053 0.000 1.028 27 I CA -1.114 60.164 61.300 -0.035 0.000 1.345 27 I CB 0.929 38.921 38.000 -0.013 0.000 1.407 27 I HN 0.085 nan 8.210 nan 0.000 0.501 28 R N 4.960 125.414 120.500 -0.077 0.000 2.537 28 R HA 0.126 4.467 4.340 0.001 0.000 0.281 28 R C -0.328 175.940 176.300 -0.054 0.000 0.988 28 R CA 0.686 56.730 56.100 -0.094 0.000 1.077 28 R CB 0.415 30.654 30.300 -0.102 0.000 0.932 28 R HN 0.775 nan 8.270 nan 0.000 0.409 29 T N 1.761 116.288 114.554 -0.045 0.000 2.821 29 T HA 0.593 4.944 4.350 0.001 0.000 0.306 29 T C -0.147 174.547 174.700 -0.010 0.000 1.313 29 T CA -0.243 61.845 62.100 -0.020 0.000 1.012 29 T CB 0.907 69.772 68.868 -0.007 0.000 1.298 29 T HN 0.749 nan 8.240 nan 0.000 0.502 30 G N 1.207 110.005 108.800 -0.002 0.000 2.699 30 G HA2 0.472 4.433 3.960 0.001 0.000 0.246 30 G HA3 0.472 4.433 3.960 0.001 0.000 0.246 30 G C -0.446 174.461 174.900 0.012 0.000 1.219 30 G CA -0.508 44.595 45.100 0.006 0.000 0.866 30 G HN 1.128 nan 8.290 nan 0.000 0.572 31 R N -1.565 118.946 120.500 0.018 0.000 2.994 31 R HA -0.120 4.221 4.340 0.001 0.000 0.267 31 R C 0.565 176.887 176.300 0.037 0.000 0.914 31 R CA 0.198 56.313 56.100 0.024 0.000 0.668 31 R CB -2.343 27.967 30.300 0.017 0.000 1.524 31 R HN 1.108 nan 8.270 nan 0.000 0.478 32 A N 2.145 124.999 122.820 0.056 0.000 2.492 32 A HA 0.306 4.626 4.320 0.001 0.000 0.236 32 A C 0.756 178.405 177.584 0.107 0.000 1.078 32 A CA 0.769 52.866 52.037 0.100 0.000 0.773 32 A CB 0.203 19.298 19.000 0.158 0.000 1.023 32 A HN 0.825 nan 8.150 nan 0.000 0.504 33 N N -0.925 117.870 118.700 0.157 0.000 2.710 33 N HA 0.497 5.237 4.740 0.001 0.000 0.257 33 N C -2.907 172.740 175.510 0.229 0.000 1.327 33 N CA -1.379 51.753 53.050 0.136 0.000 0.861 33 N CB 1.175 39.712 38.487 0.083 0.000 1.532 33 N HN 0.076 nan 8.380 nan 0.000 0.499 34 P HA -0.022 nan 4.420 nan 0.000 0.216 34 P C 1.450 178.883 177.300 0.222 0.000 1.150 34 P CA 1.811 65.016 63.100 0.175 0.000 0.837 34 P CB -0.133 31.604 31.700 0.062 0.000 0.786 35 G N 1.202 110.082 108.800 0.134 0.000 2.513 35 G HA2 -0.333 3.627 3.960 0.001 0.000 0.219 35 G HA3 -0.333 3.627 3.960 0.001 0.000 0.219 35 G C 1.386 176.326 174.900 0.067 0.000 1.160 35 G CA 1.561 46.714 45.100 0.088 0.000 0.767 35 G HN 0.393 nan 8.290 nan 0.000 0.571 36 M N -1.489 118.136 119.600 0.041 0.000 2.549 36 M HA 0.308 4.789 4.480 0.001 0.000 0.260 36 M C 1.491 177.632 176.300 -0.265 0.000 1.076 36 M CA 1.193 56.421 55.300 -0.121 0.000 1.090 36 M CB -0.249 32.227 32.600 -0.206 0.000 1.418 36 M HN 0.088 nan 8.290 nan 0.000 0.486 37 F N 0.899 120.840 119.950 -0.016 0.000 2.749 37 F HA 0.168 4.696 4.527 0.001 0.000 0.300 37 F C 2.705 178.489 175.800 -0.027 0.000 1.103 37 F CA 0.600 58.586 58.000 -0.023 0.000 1.342 37 F CB -0.189 38.793 39.000 -0.030 0.000 1.098 37 F HN 0.370 nan 8.300 nan 0.000 0.586 38 S N 0.206 115.980 115.700 0.124 0.000 2.419 38 S HA -0.121 4.349 4.470 0.001 0.000 0.233 38 S C 1.881 176.502 174.600 0.034 0.000 1.016 38 S CA 0.740 58.981 58.200 0.068 0.000 0.974 38 S CB -0.197 63.033 63.200 0.050 0.000 0.786 38 S HN 0.201 nan 8.310 nan 0.000 0.492 39 R N 0.625 121.134 120.500 0.015 0.000 2.317 39 R HA 0.418 4.758 4.340 0.001 0.000 0.208 39 R C -0.089 176.212 176.300 0.002 0.000 0.914 39 R CA -0.084 56.017 56.100 0.001 0.000 1.060 39 R CB -0.547 29.745 30.300 -0.015 0.000 1.015 39 R HN 0.503 nan 8.270 nan 0.000 0.498 40 I N 2.423 123.004 120.570 0.017 0.000 2.322 40 I HA 0.021 4.192 4.170 0.001 0.000 0.292 40 I C 0.582 176.712 176.117 0.022 0.000 1.060 40 I CA 0.050 61.365 61.300 0.024 0.000 1.309 40 I CB 1.070 39.106 38.000 0.059 0.000 1.415 40 I HN -0.025 nan 8.210 nan 0.000 0.492 41 T N 4.991 119.554 114.554 0.015 0.000 2.932 41 T HA 0.806 5.157 4.350 0.001 0.000 0.289 41 T C -0.278 174.433 174.700 0.018 0.000 1.039 41 T CA -0.786 61.323 62.100 0.015 0.000 1.024 41 T CB 2.170 71.049 68.868 0.019 0.000 1.090 41 T HN 0.461 nan 8.240 nan 0.000 0.496 42 I N -1.575 119.011 120.570 0.026 0.000 3.170 42 I HA 0.719 4.890 4.170 0.001 0.000 0.312 42 I C -1.042 175.112 176.117 0.063 0.000 1.085 42 I CA -1.209 60.112 61.300 0.036 0.000 0.999 42 I CB 1.920 39.942 38.000 0.037 0.000 1.233 42 I HN 0.530 nan 8.210 nan 0.000 0.467 43 D N 1.856 122.286 120.400 0.049 0.000 2.393 43 D HA 0.136 4.777 4.640 0.001 0.000 0.232 43 D C -1.410 174.929 176.300 0.065 0.000 1.192 43 D CA 0.214 54.243 54.000 0.048 0.000 0.882 43 D CB 0.067 40.867 40.800 -0.001 0.000 1.038 43 D HN 0.569 nan 8.370 nan 0.000 0.499 44 Y N 4.786 125.081 120.300 -0.009 0.000 2.717 44 Y HA 0.212 4.763 4.550 0.001 0.000 0.329 44 Y C -0.381 175.614 175.900 0.159 0.000 1.017 44 Y CA -0.750 57.373 58.100 0.038 0.000 1.275 44 Y CB -0.179 38.355 38.460 0.124 0.000 1.109 44 Y HN 0.390 nan 8.280 nan 0.000 0.511 45 Y N 2.900 123.051 120.300 -0.249 0.000 3.589 45 Y HA -0.298 4.253 4.550 0.001 0.000 0.218 45 Y C 1.377 177.221 175.900 -0.094 0.000 1.234 45 Y CA 1.174 59.141 58.100 -0.222 0.000 1.576 45 Y CB -1.459 36.783 38.460 -0.364 0.000 1.487 45 Y HN 0.898 nan 8.280 nan 0.000 0.616 46 G N -2.240 106.577 108.800 0.027 0.000 2.213 46 G HA2 0.070 4.031 3.960 0.001 0.000 0.226 46 G HA3 0.070 4.031 3.960 0.001 0.000 0.226 46 G C 0.086 175.020 174.900 0.057 0.000 0.992 46 G CA -0.280 44.843 45.100 0.037 0.000 0.632 46 G HN 1.510 nan 8.290 nan 0.000 0.511 47 A N -0.016 122.861 122.820 0.095 0.000 2.355 47 A HA 0.963 5.283 4.320 0.001 0.000 0.317 47 A C 0.350 178.007 177.584 0.122 0.000 1.094 47 A CA 0.616 52.716 52.037 0.105 0.000 0.764 47 A CB 1.416 20.491 19.000 0.124 0.000 1.230 47 A HN 2.023 nan 8.150 nan 0.000 0.448 48 A N 2.217 125.087 122.820 0.083 0.000 2.451 48 A HA 0.560 4.881 4.320 0.001 0.000 0.266 48 A C 0.309 177.939 177.584 0.076 0.000 1.119 48 A CA 0.380 52.460 52.037 0.071 0.000 0.786 48 A CB -0.464 18.562 19.000 0.044 0.000 1.061 48 A HN 0.790 nan 8.150 nan 0.000 0.503 49 T N 5.601 120.201 114.554 0.076 0.000 2.841 49 T HA 0.513 4.863 4.350 0.001 0.000 0.285 49 T C -2.885 171.811 174.700 -0.006 0.000 0.991 49 T CA -0.998 61.126 62.100 0.039 0.000 0.966 49 T CB 1.646 70.537 68.868 0.038 0.000 0.962 49 T HN 0.374 nan 8.240 nan 0.000 0.438 50 P HA 0.225 nan 4.420 nan 0.000 0.264 50 P C 0.654 177.921 177.300 -0.055 0.000 1.193 50 P CA -0.117 62.973 63.100 -0.016 0.000 0.763 50 P CB 0.397 32.094 31.700 -0.005 0.000 0.810 51 I N 1.805 122.349 120.570 -0.044 0.000 2.756 51 I HA -0.178 3.993 4.170 0.001 0.000 0.262 51 I C 1.805 177.842 176.117 -0.134 0.000 1.225 51 I CA 1.357 62.601 61.300 -0.094 0.000 1.472 51 I CB -0.780 37.190 38.000 -0.049 0.000 1.094 51 I HN 0.408 nan 8.210 nan 0.000 0.454 52 T N -1.729 112.784 114.554 -0.069 0.000 2.977 52 T HA -0.175 4.176 4.350 0.001 0.000 0.271 52 T C 1.575 176.219 174.700 -0.093 0.000 1.105 52 T CA 0.948 63.006 62.100 -0.069 0.000 1.116 52 T CB -0.234 68.636 68.868 0.003 0.000 0.878 52 T HN 0.478 nan 8.240 nan 0.000 0.509 53 Q N 0.180 119.916 119.800 -0.107 0.000 2.402 53 Q HA 0.345 4.686 4.340 0.001 0.000 0.206 53 Q C 1.608 177.511 176.000 -0.162 0.000 0.919 53 Q CA 0.329 56.092 55.803 -0.066 0.000 0.923 53 Q CB 0.069 28.776 28.738 -0.052 0.000 1.048 53 Q HN 0.498 nan 8.270 nan 0.000 0.515 54 L N -0.247 120.748 121.223 -0.379 0.000 2.667 54 L HA 0.465 4.806 4.340 0.001 0.000 0.232 54 L C 0.166 176.429 176.870 -1.012 0.000 1.138 54 L CA -0.470 54.040 54.840 -0.551 0.000 0.921 54 L CB 0.624 42.424 42.059 -0.430 0.000 1.180 54 L HN -0.042 nan 8.230 nan 0.000 0.487 55 A N -0.319 121.737 122.820 -1.273 0.000 2.594 55 A HA 0.551 4.871 4.320 0.001 0.000 0.296 55 A C -0.402 176.837 177.584 -0.575 0.000 1.056 55 A CA -0.508 50.886 52.037 -1.072 0.000 0.693 55 A CB 1.046 19.763 19.000 -0.472 0.000 1.278 55 A HN 0.041 nan 8.150 nan 0.000 0.408 56 S N 1.109 116.726 115.700 -0.138 0.000 2.545 56 S HA 0.735 5.206 4.470 0.001 0.000 0.275 56 S C -0.210 174.350 174.600 -0.066 0.000 1.299 56 S CA -0.301 57.934 58.200 0.059 0.000 1.048 56 S CB 0.336 63.649 63.200 0.188 0.000 0.938 56 S HN 0.583 nan 8.310 nan 0.000 0.496 57 I N 3.001 123.525 120.570 -0.077 0.000 2.404 57 I HA 0.404 4.575 4.170 0.001 0.000 0.293 57 I C 0.135 176.202 176.117 -0.084 0.000 0.992 57 I CA -0.502 60.714 61.300 -0.140 0.000 1.149 57 I CB 1.576 39.455 38.000 -0.201 0.000 1.315 57 I HN 0.776 nan 8.210 nan 0.000 0.446 58 N N 5.363 124.009 118.700 -0.090 0.000 2.284 58 N HA 0.511 5.252 4.740 0.001 0.000 0.300 58 N C -1.564 173.916 175.510 -0.049 0.000 1.047 58 N CA -0.463 52.557 53.050 -0.050 0.000 0.821 58 N CB 2.451 40.916 38.487 -0.036 0.000 1.337 58 N HN 0.277 nan 8.380 nan 0.000 0.482 59 V N 5.219 125.120 119.914 -0.021 0.000 2.276 59 V HA 0.270 4.391 4.120 0.001 0.000 0.268 59 V C -1.596 174.498 176.094 0.001 0.000 1.032 59 V CA -1.147 61.150 62.300 -0.004 0.000 0.810 59 V CB 0.725 32.559 31.823 0.018 0.000 1.060 59 V HN 0.713 nan 8.190 nan 0.000 0.446 60 P HA -0.037 nan 4.420 nan 0.000 0.212 60 P C 0.424 177.727 177.300 0.005 0.000 1.180 60 P CA 1.089 64.189 63.100 -0.000 0.000 0.906 60 P CB 0.484 32.182 31.700 -0.003 0.000 0.782 61 E N -1.977 118.228 120.200 0.009 0.000 2.243 61 E HA 0.504 4.855 4.350 0.001 0.000 0.260 61 E C 1.054 177.665 176.600 0.018 0.000 0.985 61 E CA -0.476 55.931 56.400 0.011 0.000 0.858 61 E CB 0.845 30.552 29.700 0.011 0.000 1.210 61 E HN -0.138 nan 8.360 nan 0.000 0.411 62 A N 1.347 124.178 122.820 0.017 0.000 1.940 62 A HA -0.174 4.146 4.320 0.001 0.000 0.219 62 A C 1.332 178.935 177.584 0.031 0.000 1.176 62 A CA 1.475 53.525 52.037 0.022 0.000 0.631 62 A CB -0.163 18.847 19.000 0.015 0.000 0.814 62 A HN 0.410 nan 8.150 nan 0.000 0.446 63 R N -1.025 119.492 120.500 0.028 0.000 2.767 63 R HA 0.363 4.704 4.340 0.001 0.000 0.377 63 R C -1.012 175.310 176.300 0.038 0.000 1.151 63 R CA -0.117 56.003 56.100 0.034 0.000 1.046 63 R CB 0.486 30.800 30.300 0.024 0.000 1.404 63 R HN 0.337 nan 8.270 nan 0.000 0.580 64 L N 1.043 122.289 121.223 0.038 0.000 2.476 64 L HA 0.470 4.810 4.340 0.001 0.000 0.269 64 L C -1.444 175.442 176.870 0.027 0.000 0.965 64 L CA -0.651 54.208 54.840 0.031 0.000 0.845 64 L CB 2.276 44.345 42.059 0.016 0.000 1.259 64 L HN -0.166 nan 8.230 nan 0.000 0.403 65 V N 5.038 124.966 119.914 0.023 0.000 2.604 65 V HA 0.617 4.738 4.120 0.001 0.000 0.305 65 V C -0.270 175.777 176.094 -0.079 0.000 1.043 65 V CA -0.730 61.551 62.300 -0.032 0.000 0.888 65 V CB 2.257 34.053 31.823 -0.046 0.000 0.995 65 V HN 0.489 nan 8.190 nan 0.000 0.429 66 V N 5.669 125.521 119.914 -0.102 0.000 2.444 66 V HA 0.545 4.665 4.120 0.001 0.000 0.294 66 V C -0.412 175.602 176.094 -0.133 0.000 1.022 66 V CA -0.299 61.945 62.300 -0.094 0.000 0.850 66 V CB 1.656 33.447 31.823 -0.053 0.000 0.992 66 V HN 0.711 nan 8.190 nan 0.000 0.426 67 I N 4.769 125.249 120.570 -0.149 0.000 2.404 67 I HA 0.520 4.691 4.170 0.001 0.000 0.293 67 I C -0.180 175.870 176.117 -0.110 0.000 0.992 67 I CA -0.659 60.536 61.300 -0.175 0.000 1.149 67 I CB 1.915 39.765 38.000 -0.249 0.000 1.315 67 I HN 0.472 nan 8.210 nan 0.000 0.446 68 K N 6.673 127.018 120.400 -0.092 0.000 2.521 68 K HA 0.416 4.736 4.320 0.001 0.000 0.248 68 K C -2.661 173.905 176.600 -0.058 0.000 0.978 68 K CA -1.776 54.486 56.287 -0.041 0.000 0.947 68 K CB 1.323 33.830 32.500 0.012 0.000 1.165 68 K HN 0.171 nan 8.250 nan 0.000 0.445 69 P HA -0.061 nan 4.420 nan 0.000 0.265 69 P C -0.093 177.238 177.300 0.052 0.000 1.193 69 P CA 0.261 63.302 63.100 -0.097 0.000 0.765 69 P CB 0.283 31.957 31.700 -0.043 0.000 0.823 70 Y N 0.592 120.888 120.300 -0.007 0.000 2.352 70 Y HA -0.110 4.441 4.550 0.001 0.000 0.292 70 Y C 0.769 176.688 175.900 0.032 0.000 1.136 70 Y CA 0.432 58.535 58.100 0.005 0.000 1.227 70 Y CB 0.219 38.676 38.460 -0.004 0.000 0.991 70 Y HN 0.372 nan 8.280 nan 0.000 0.545 71 E N -0.716 119.598 120.200 0.191 0.000 2.216 71 E HA 0.362 4.713 4.350 0.001 0.000 0.260 71 E C 0.120 176.783 176.600 0.106 0.000 0.880 71 E CA -0.151 56.342 56.400 0.156 0.000 0.765 71 E CB 1.776 31.603 29.700 0.211 0.000 1.174 71 E HN 0.113 nan 8.360 nan 0.000 0.417 72 A N 3.385 126.254 122.820 0.081 0.000 1.948 72 A HA -0.239 4.082 4.320 0.001 0.000 0.220 72 A C 1.515 179.128 177.584 0.048 0.000 1.177 72 A CA 1.559 53.628 52.037 0.054 0.000 0.636 72 A CB -0.301 18.725 19.000 0.044 0.000 0.815 72 A HN 0.509 nan 8.150 nan 0.000 0.449 73 N N -0.116 118.621 118.700 0.061 0.000 2.550 73 N HA -0.051 4.690 4.740 0.001 0.000 0.186 73 N C 1.161 176.699 175.510 0.046 0.000 1.110 73 N CA 0.564 53.644 53.050 0.049 0.000 0.912 73 N CB -0.081 38.438 38.487 0.053 0.000 0.968 73 N HN 0.439 nan 8.380 nan 0.000 0.448 74 Q N 0.190 120.030 119.800 0.067 0.000 2.403 74 Q HA 0.141 4.482 4.340 0.001 0.000 0.203 74 Q C 1.909 177.921 176.000 0.021 0.000 0.932 74 Q CA -0.111 55.728 55.803 0.060 0.000 0.945 74 Q CB 0.089 28.893 28.738 0.110 0.000 1.045 74 Q HN 0.436 nan 8.270 nan 0.000 0.511 75 L N 0.493 121.724 121.223 0.014 0.000 2.017 75 L HA -0.222 4.119 4.340 0.001 0.000 0.208 75 L C 2.628 179.495 176.870 -0.004 0.000 1.073 75 L CA 1.547 56.386 54.840 -0.002 0.000 0.745 75 L CB -0.084 41.975 42.059 0.001 0.000 0.894 75 L HN 0.123 nan 8.230 nan 0.000 0.432 76 R N -0.335 120.164 120.500 -0.001 0.000 2.066 76 R HA -0.169 4.171 4.340 0.001 0.000 0.232 76 R C 2.226 178.524 176.300 -0.003 0.000 1.131 76 R CA 1.487 57.586 56.100 -0.003 0.000 0.955 76 R CB -0.425 29.873 30.300 -0.004 0.000 0.851 76 R HN 0.473 nan 8.270 nan 0.000 0.432 77 A N 1.208 124.025 122.820 -0.005 0.000 1.883 77 A HA -0.157 4.164 4.320 0.001 0.000 0.217 77 A C 2.211 179.796 177.584 0.001 0.000 1.186 77 A CA 1.655 53.690 52.037 -0.004 0.000 0.624 77 A CB -0.636 18.360 19.000 -0.007 0.000 0.822 77 A HN 0.401 nan 8.150 nan 0.000 0.444 78 I N -0.676 119.893 120.570 -0.003 0.000 2.118 78 I HA -0.309 3.862 4.170 0.001 0.000 0.241 78 I C 2.632 178.750 176.117 0.002 0.000 1.070 78 I CA 2.047 63.341 61.300 -0.010 0.000 1.327 78 I CB -0.356 37.623 38.000 -0.035 0.000 1.034 78 I HN 0.520 nan 8.210 nan 0.000 0.405 79 E N 0.191 120.390 120.200 -0.001 0.000 2.153 79 E HA -0.197 4.154 4.350 0.001 0.000 0.194 79 E C 2.032 178.642 176.600 0.016 0.000 0.988 79 E CA 1.580 57.985 56.400 0.009 0.000 0.811 79 E CB 0.114 29.815 29.700 0.002 0.000 0.746 79 E HN 0.443 nan 8.360 nan 0.000 0.466 80 T N 0.286 114.846 114.554 0.010 0.000 2.777 80 T HA -0.082 4.269 4.350 0.001 0.000 0.266 80 T C 1.818 176.526 174.700 0.013 0.000 1.040 80 T CA 1.132 63.238 62.100 0.009 0.000 1.141 80 T CB -0.188 68.682 68.868 0.002 0.000 0.868 80 T HN 0.298 nan 8.240 nan 0.000 0.444 81 A N 1.160 123.990 122.820 0.016 0.000 1.902 81 A HA -0.025 4.295 4.320 0.001 0.000 0.217 81 A C 2.247 179.850 177.584 0.031 0.000 1.181 81 A CA 1.171 53.219 52.037 0.019 0.000 0.623 81 A CB -0.781 18.231 19.000 0.021 0.000 0.818 81 A HN 0.512 nan 8.150 nan 0.000 0.443 82 I N -0.997 119.605 120.570 0.053 0.000 2.099 82 I HA -0.304 3.867 4.170 0.001 0.000 0.239 82 I C 2.732 178.878 176.117 0.047 0.000 1.066 82 I CA 2.024 63.375 61.300 0.085 0.000 1.324 82 I CB -0.381 37.698 38.000 0.132 0.000 1.037 82 I HN 0.376 nan 8.210 nan 0.000 0.401 83 R N 1.033 121.555 120.500 0.036 0.000 2.105 83 R HA -0.187 4.153 4.340 0.001 0.000 0.239 83 R C 1.890 178.195 176.300 0.008 0.000 1.135 83 R CA 1.829 57.941 56.100 0.021 0.000 0.967 83 R CB -0.149 30.161 30.300 0.016 0.000 0.861 83 R HN 0.357 nan 8.270 nan 0.000 0.442 84 N N 0.481 119.185 118.700 0.007 0.000 2.457 84 N HA -0.069 4.671 4.740 0.001 0.000 0.180 84 N C 0.364 175.869 175.510 -0.008 0.000 1.050 84 N CA 0.835 53.885 53.050 -0.001 0.000 0.906 84 N CB 0.074 38.561 38.487 0.000 0.000 0.968 84 N HN 0.300 nan 8.380 nan 0.000 0.445 85 S N 0.852 116.546 115.700 -0.009 0.000 2.608 85 S HA 0.033 4.504 4.470 0.001 0.000 0.261 85 S C 0.661 175.238 174.600 -0.038 0.000 1.314 85 S CA -0.403 57.782 58.200 -0.026 0.000 0.992 85 S CB 0.844 64.022 63.200 -0.037 0.000 0.935 85 S HN 0.245 nan 8.310 nan 0.000 0.564 86 D N 0.123 120.493 120.400 -0.050 0.000 2.325 86 D HA 0.065 4.705 4.640 0.001 0.000 0.234 86 D C 1.224 177.482 176.300 -0.071 0.000 1.122 86 D CA 0.057 54.026 54.000 -0.053 0.000 0.850 86 D CB -0.575 40.196 40.800 -0.050 0.000 0.921 86 D HN 0.515 nan 8.370 nan 0.000 0.513 87 L N 0.043 121.209 121.223 -0.094 0.000 2.313 87 L HA 0.155 4.495 4.340 0.001 0.000 0.214 87 L C 1.385 178.208 176.870 -0.078 0.000 1.119 87 L CA 0.661 55.427 54.840 -0.124 0.000 0.809 87 L CB -0.556 41.379 42.059 -0.207 0.000 0.933 87 L HN 0.348 nan 8.230 nan 0.000 0.449 88 G N 1.007 109.776 108.800 -0.051 0.000 2.341 88 G HA2 -0.183 3.777 3.960 0.001 0.000 0.278 88 G HA3 -0.183 3.777 3.960 0.001 0.000 0.278 88 G C -0.407 174.482 174.900 -0.019 0.000 1.111 88 G CA 0.076 45.158 45.100 -0.031 0.000 0.982 88 G HN 0.108 nan 8.290 nan 0.000 0.502 89 V N 0.073 119.981 119.914 -0.010 0.000 3.007 89 V HA 0.624 4.745 4.120 0.001 0.000 0.311 89 V C -0.405 175.701 176.094 0.019 0.000 1.120 89 V CA -1.464 60.843 62.300 0.011 0.000 0.980 89 V CB 2.285 34.127 31.823 0.032 0.000 1.033 89 V HN 0.333 nan 8.190 nan 0.000 0.429 90 N N 2.921 121.635 118.700 0.023 0.000 2.564 90 N HA 0.464 5.205 4.740 0.001 0.000 0.248 90 N C -2.778 172.749 175.510 0.027 0.000 0.986 90 N CA -0.952 52.111 53.050 0.021 0.000 0.921 90 N CB 2.112 40.607 38.487 0.013 0.000 1.136 90 N HN 0.440 nan 8.380 nan 0.000 0.509 91 P HA 0.218 nan 4.420 nan 0.000 0.274 91 P C 0.017 177.328 177.300 0.018 0.000 1.237 91 P CA -0.165 62.954 63.100 0.033 0.000 0.793 91 P CB 0.722 32.445 31.700 0.038 0.000 0.977 92 T N -1.910 112.652 114.554 0.012 0.000 2.907 92 T HA 0.584 4.934 4.350 0.001 0.000 0.290 92 T C -0.812 173.888 174.700 0.000 0.000 1.066 92 T CA -0.990 61.114 62.100 0.006 0.000 1.012 92 T CB 1.438 70.309 68.868 0.005 0.000 1.184 92 T HN 0.541 nan 8.240 nan 0.000 0.522 93 N N -0.467 118.233 118.700 -0.001 0.000 2.225 93 N HA 0.416 5.156 4.740 0.001 0.000 0.298 93 N C -0.791 174.718 175.510 -0.003 0.000 1.076 93 N CA -0.737 52.311 53.050 -0.004 0.000 0.792 93 N CB 1.932 40.418 38.487 -0.002 0.000 1.498 93 N HN 0.817 nan 8.380 nan 0.000 0.474 94 D N 2.480 122.877 120.400 -0.004 0.000 2.571 94 D HA 0.224 4.865 4.640 0.001 0.000 0.239 94 D C 0.973 177.273 176.300 -0.001 0.000 1.267 94 D CA 0.265 54.264 54.000 -0.002 0.000 0.823 94 D CB -0.132 40.666 40.800 -0.004 0.000 1.056 94 D HN 0.918 nan 8.370 nan 0.000 0.494 95 G N -0.111 108.689 108.800 -0.000 0.000 2.284 95 G HA2 -0.284 3.676 3.960 0.001 0.000 0.230 95 G HA3 -0.284 3.676 3.960 0.001 0.000 0.230 95 G C 0.957 175.859 174.900 0.004 0.000 1.021 95 G CA 0.242 45.344 45.100 0.002 0.000 0.619 95 G HN 0.979 nan 8.290 nan 0.000 0.510 96 A N -1.437 121.384 122.820 0.002 0.000 1.853 96 A HA 0.783 5.104 4.320 0.001 0.000 0.204 96 A C 0.453 178.035 177.584 -0.003 0.000 1.724 96 A CA 1.116 53.155 52.037 0.004 0.000 1.105 96 A CB 0.381 19.385 19.000 0.006 0.000 1.101 96 A HN 0.724 nan 8.150 nan 0.000 0.495 97 L N 0.184 121.402 121.223 -0.009 0.000 2.331 97 L HA 0.603 4.943 4.340 0.001 0.000 0.268 97 L C -0.586 176.269 176.870 -0.025 0.000 1.015 97 L CA -0.543 54.285 54.840 -0.020 0.000 0.807 97 L CB 1.366 43.413 42.059 -0.020 0.000 1.293 97 L HN 0.292 nan 8.230 nan 0.000 0.451 98 I N 1.702 122.247 120.570 -0.041 0.000 2.411 98 I HA 0.401 4.571 4.170 0.001 0.000 0.284 98 I C -0.396 175.692 176.117 -0.048 0.000 1.012 98 I CA -0.582 60.694 61.300 -0.041 0.000 1.119 98 I CB 0.931 38.899 38.000 -0.054 0.000 1.261 98 I HN 0.427 nan 8.210 nan 0.000 0.448 99 R N 5.455 125.939 120.500 -0.026 0.000 2.312 99 R HA 0.673 5.013 4.340 0.001 0.000 0.311 99 R C -1.036 175.263 176.300 -0.002 0.000 1.004 99 R CA -0.800 55.288 56.100 -0.020 0.000 0.902 99 R CB 2.050 32.344 30.300 -0.010 0.000 1.073 99 R HN 0.294 nan 8.270 nan 0.000 0.457 100 V N 2.354 122.273 119.914 0.008 0.000 2.409 100 V HA 0.377 4.498 4.120 0.001 0.000 0.290 100 V C 0.014 176.143 176.094 0.059 0.000 1.017 100 V CA -0.959 61.372 62.300 0.053 0.000 0.841 100 V CB 1.478 33.371 31.823 0.116 0.000 1.003 100 V HN 0.925 nan 8.190 nan 0.000 0.426 101 A N 4.823 127.670 122.820 0.046 0.000 2.366 101 A HA 0.699 5.020 4.320 0.001 0.000 0.272 101 A C -0.259 177.353 177.584 0.047 0.000 1.135 101 A CA -0.294 51.766 52.037 0.039 0.000 0.804 101 A CB 0.715 19.730 19.000 0.025 0.000 1.064 101 A HN 0.729 nan 8.150 nan 0.000 0.499 102 V N 5.927 125.869 119.914 0.045 0.000 2.311 102 V HA 0.277 4.398 4.120 0.001 0.000 0.275 102 V C -2.162 173.944 176.094 0.020 0.000 1.022 102 V CA -1.357 60.966 62.300 0.038 0.000 0.830 102 V CB 0.947 32.799 31.823 0.048 0.000 1.012 102 V HN 0.800 nan 8.190 nan 0.000 0.452 103 P HA 0.123 nan 4.420 nan 0.000 0.272 103 P C -0.359 176.943 177.300 0.003 0.000 1.240 103 P CA -0.352 62.752 63.100 0.006 0.000 0.791 103 P CB 0.497 32.199 31.700 0.002 0.000 0.978 104 Q N 1.109 120.910 119.800 0.002 0.000 2.364 104 Q HA 0.147 4.487 4.340 0.001 0.000 0.267 104 Q C -0.709 175.289 176.000 -0.003 0.000 0.999 104 Q CA -0.219 55.584 55.803 0.000 0.000 0.886 104 Q CB 0.114 28.853 28.738 0.001 0.000 1.243 104 Q HN 0.351 nan 8.270 nan 0.000 0.415 105 L N 3.631 124.850 121.223 -0.006 0.000 2.416 105 L HA 0.169 4.510 4.340 0.001 0.000 0.272 105 L C 0.731 177.597 176.870 -0.006 0.000 1.161 105 L CA -0.419 54.416 54.840 -0.009 0.000 0.845 105 L CB 0.809 42.861 42.059 -0.011 0.000 1.119 105 L HN 0.831 nan 8.230 nan 0.000 0.464 106 T N -1.521 113.029 114.554 -0.007 0.000 2.856 106 T HA -0.013 4.337 4.350 0.001 0.000 0.306 106 T C 0.925 175.622 174.700 -0.005 0.000 1.062 106 T CA -0.499 61.598 62.100 -0.006 0.000 1.083 106 T CB 1.022 69.886 68.868 -0.006 0.000 0.984 106 T HN 0.723 nan 8.240 nan 0.000 0.542 107 E N 0.339 120.537 120.200 -0.003 0.000 2.153 107 E HA -0.160 4.191 4.350 0.001 0.000 0.194 107 E C 1.837 178.435 176.600 -0.003 0.000 0.988 107 E CA 1.130 57.529 56.400 -0.002 0.000 0.811 107 E CB 0.006 29.706 29.700 -0.001 0.000 0.746 107 E HN 0.804 nan 8.360 nan 0.000 0.466 108 E N 0.107 120.305 120.200 -0.004 0.000 2.051 108 E HA -0.212 4.138 4.350 0.001 0.000 0.192 108 E C 1.992 178.587 176.600 -0.008 0.000 0.991 108 E CA 1.142 57.539 56.400 -0.005 0.000 0.799 108 E CB -0.111 29.585 29.700 -0.006 0.000 0.748 108 E HN -0.021 nan 8.360 nan 0.000 0.449 109 R N 1.127 121.621 120.500 -0.010 0.000 2.092 109 R HA 0.014 4.355 4.340 0.001 0.000 0.231 109 R C 1.937 178.230 176.300 -0.012 0.000 1.119 109 R CA 1.436 57.528 56.100 -0.014 0.000 0.970 109 R CB -0.166 30.124 30.300 -0.016 0.000 0.864 109 R HN 0.068 nan 8.270 nan 0.000 0.440 110 R N 0.282 120.776 120.500 -0.009 0.000 2.094 110 R HA -0.193 4.148 4.340 0.001 0.000 0.239 110 R C 2.281 178.579 176.300 -0.003 0.000 1.137 110 R CA 2.282 58.379 56.100 -0.005 0.000 0.943 110 R CB -0.507 29.792 30.300 -0.002 0.000 0.850 110 R HN 0.406 nan 8.270 nan 0.000 0.433 111 R N 0.696 121.195 120.500 -0.002 0.000 2.148 111 R HA -0.091 4.249 4.340 0.001 0.000 0.227 111 R C 1.900 178.199 176.300 -0.001 0.000 1.103 111 R CA 1.570 57.670 56.100 0.001 0.000 0.983 111 R CB -0.345 29.956 30.300 0.002 0.000 0.874 111 R HN 0.327 nan 8.270 nan 0.000 0.451 112 E N 1.464 121.661 120.200 -0.007 0.000 2.077 112 E HA -0.151 4.200 4.350 0.001 0.000 0.193 112 E C 1.962 178.554 176.600 -0.013 0.000 0.989 112 E CA 1.248 57.642 56.400 -0.012 0.000 0.800 112 E CB -0.012 29.678 29.700 -0.016 0.000 0.746 112 E HN 0.425 nan 8.360 nan 0.000 0.452 113 L N -0.009 121.207 121.223 -0.013 0.000 2.156 113 L HA -0.115 4.226 4.340 0.001 0.000 0.208 113 L C 2.411 179.280 176.870 -0.000 0.000 1.095 113 L CA 0.261 55.094 54.840 -0.012 0.000 0.770 113 L CB -0.148 41.902 42.059 -0.015 0.000 0.914 113 L HN 0.081 nan 8.230 nan 0.000 0.439 114 V N -0.200 119.717 119.914 0.004 0.000 2.343 114 V HA -0.266 3.854 4.120 0.001 0.000 0.247 114 V C 2.552 178.658 176.094 0.019 0.000 1.051 114 V CA 1.565 63.873 62.300 0.013 0.000 1.036 114 V CB -0.424 31.406 31.823 0.012 0.000 0.654 114 V HN 0.345 nan 8.190 nan 0.000 0.451 115 K N 0.137 120.546 120.400 0.015 0.000 2.097 115 K HA -0.145 4.176 4.320 0.001 0.000 0.206 115 K C 2.151 178.773 176.600 0.037 0.000 1.049 115 K CA 1.310 57.611 56.287 0.025 0.000 0.933 115 K CB -0.566 31.942 32.500 0.014 0.000 0.717 115 K HN 0.567 nan 8.250 nan 0.000 0.442 116 Q N -0.297 119.510 119.800 0.012 0.000 2.084 116 Q HA -0.048 4.292 4.340 0.001 0.000 0.202 116 Q C 2.093 178.125 176.000 0.053 0.000 0.978 116 Q CA 1.462 57.269 55.803 0.006 0.000 0.844 116 Q CB -0.231 28.491 28.738 -0.027 0.000 0.898 116 Q HN 0.345 nan 8.270 nan 0.000 0.426 117 A N 1.602 124.445 122.820 0.039 0.000 1.902 117 A HA -0.202 4.119 4.320 0.001 0.000 0.217 117 A C 1.926 179.543 177.584 0.055 0.000 1.181 117 A CA 1.422 53.484 52.037 0.043 0.000 0.623 117 A CB -0.276 18.741 19.000 0.030 0.000 0.818 117 A HN 0.161 nan 8.150 nan 0.000 0.443 118 K N -1.552 118.882 120.400 0.057 0.000 2.148 118 K HA -0.155 4.165 4.320 0.001 0.000 0.204 118 K C 1.974 178.616 176.600 0.070 0.000 1.050 118 K CA 1.487 57.804 56.287 0.050 0.000 0.942 118 K CB -0.274 32.250 32.500 0.040 0.000 0.724 118 K HN 0.833 nan 8.250 nan 0.000 0.446 119 H N 1.347 120.417 119.070 -0.000 0.000 2.363 119 H HA -0.010 4.547 4.556 0.001 0.000 0.301 119 H C 1.695 177.023 175.328 0.000 0.000 1.074 119 H CA 1.589 57.636 56.048 -0.000 0.000 1.354 119 H CB 0.323 30.084 29.762 -0.002 0.000 1.397 119 H HN -0.019 nan 8.280 nan 0.000 0.516 120 K N -0.254 120.266 120.400 0.200 0.000 2.103 120 K HA -0.101 4.220 4.320 0.001 0.000 0.207 120 K C 2.387 179.002 176.600 0.026 0.000 1.048 120 K CA 1.056 57.413 56.287 0.117 0.000 0.930 120 K CB -0.205 32.351 32.500 0.094 0.000 0.716 120 K HN 0.485 nan 8.250 nan 0.000 0.444 121 G N 1.451 110.261 108.800 0.015 0.000 2.402 121 G HA2 -0.247 3.713 3.960 0.001 0.000 0.216 121 G HA3 -0.247 3.713 3.960 0.001 0.000 0.216 121 G C 1.166 176.048 174.900 -0.030 0.000 1.162 121 G CA 0.589 45.688 45.100 -0.003 0.000 0.777 121 G HN 0.309 nan 8.290 nan 0.000 0.539 122 E N 0.500 120.662 120.200 -0.065 0.000 2.058 122 E HA -0.140 4.211 4.350 0.001 0.000 0.194 122 E C 2.403 178.936 176.600 -0.113 0.000 0.997 122 E CA 1.172 57.513 56.400 -0.099 0.000 0.801 122 E CB -0.142 29.467 29.700 -0.151 0.000 0.746 122 E HN 0.554 nan 8.360 nan 0.000 0.450 123 E N 0.484 120.592 120.200 -0.153 0.000 2.085 123 E HA -0.209 4.141 4.350 0.001 0.000 0.194 123 E C 2.088 178.658 176.600 -0.049 0.000 0.994 123 E CA 1.011 57.346 56.400 -0.110 0.000 0.801 123 E CB -0.129 29.520 29.700 -0.084 0.000 0.743 123 E HN 0.248 nan 8.360 nan 0.000 0.453 124 A N 1.437 124.239 122.820 -0.031 0.000 1.898 124 A HA -0.180 4.141 4.320 0.001 0.000 0.216 124 A C 1.936 179.515 177.584 -0.008 0.000 1.181 124 A CA 1.277 53.306 52.037 -0.013 0.000 0.620 124 A CB -0.196 18.802 19.000 -0.003 0.000 0.819 124 A HN 0.031 nan 8.150 nan 0.000 0.442 125 K N -0.414 119.981 120.400 -0.008 0.000 2.097 125 K HA -0.034 4.287 4.320 0.001 0.000 0.205 125 K C 1.857 178.454 176.600 -0.004 0.000 1.050 125 K CA 1.233 57.523 56.287 0.005 0.000 0.938 125 K CB -0.331 32.172 32.500 0.005 0.000 0.718 125 K HN 0.279 nan 8.250 nan 0.000 0.442 126 V N 1.026 120.927 119.914 -0.022 0.000 2.332 126 V HA -0.269 3.852 4.120 0.001 0.000 0.248 126 V C 2.436 178.520 176.094 -0.016 0.000 1.055 126 V CA 2.063 64.349 62.300 -0.024 0.000 1.038 126 V CB -0.351 31.449 31.823 -0.039 0.000 0.651 126 V HN 0.381 nan 8.190 nan 0.000 0.450 127 S N -0.641 115.049 115.700 -0.016 0.000 2.382 127 S HA -0.153 4.318 4.470 0.001 0.000 0.228 127 S C 1.933 176.528 174.600 -0.008 0.000 1.027 127 S CA 1.796 59.989 58.200 -0.013 0.000 0.991 127 S CB -0.138 63.053 63.200 -0.015 0.000 0.823 127 S HN 0.343 nan 8.310 nan 0.000 0.469 128 V N 1.766 121.680 119.914 0.001 0.000 2.453 128 V HA -0.051 4.069 4.120 0.001 0.000 0.247 128 V C 2.621 178.727 176.094 0.020 0.000 1.048 128 V CA 1.770 64.080 62.300 0.016 0.000 1.049 128 V CB -0.649 31.201 31.823 0.046 0.000 0.672 128 V HN 0.427 nan 8.190 nan 0.000 0.457 129 R N 0.342 120.848 120.500 0.011 0.000 2.092 129 R HA -0.104 4.237 4.340 0.001 0.000 0.231 129 R C 2.144 178.440 176.300 -0.006 0.000 1.119 129 R CA 1.511 57.613 56.100 0.003 0.000 0.970 129 R CB -0.329 29.968 30.300 -0.005 0.000 0.864 129 R HN 0.511 nan 8.270 nan 0.000 0.440 130 N N 0.638 119.333 118.700 -0.008 0.000 2.270 130 N HA -0.056 4.685 4.740 0.001 0.000 0.181 130 N C 1.761 177.263 175.510 -0.013 0.000 1.016 130 N CA 0.976 54.019 53.050 -0.012 0.000 0.870 130 N CB -0.014 38.465 38.487 -0.012 0.000 0.979 130 N HN 0.210 nan 8.380 nan 0.000 0.431 131 I N 0.958 121.522 120.570 -0.009 0.000 2.226 131 I HA -0.225 3.946 4.170 0.001 0.000 0.245 131 I C 2.630 178.742 176.117 -0.008 0.000 1.100 131 I CA 0.871 62.166 61.300 -0.008 0.000 1.374 131 I CB -0.131 37.866 38.000 -0.005 0.000 1.057 131 I HN 0.107 nan 8.210 nan 0.000 0.413 132 R N 1.130 121.629 120.500 -0.002 0.000 2.073 132 R HA -0.231 4.109 4.340 0.001 0.000 0.234 132 R C 2.460 178.737 176.300 -0.039 0.000 1.134 132 R CA 1.616 57.711 56.100 -0.009 0.000 0.952 132 R CB -0.194 30.108 30.300 0.002 0.000 0.850 132 R HN 0.082 nan 8.270 nan 0.000 0.433 133 R N 1.302 121.779 120.500 -0.037 0.000 2.094 133 R HA -0.177 4.164 4.340 0.001 0.000 0.239 133 R C 2.237 178.495 176.300 -0.070 0.000 1.137 133 R CA 2.345 58.413 56.100 -0.053 0.000 0.943 133 R CB -0.368 29.913 30.300 -0.032 0.000 0.850 133 R HN 0.236 nan 8.270 nan 0.000 0.433 134 K N -0.765 119.606 120.400 -0.049 0.000 2.032 134 K HA -0.137 4.183 4.320 0.001 0.000 0.209 134 K C 1.873 178.436 176.600 -0.063 0.000 1.048 134 K CA 1.679 57.938 56.287 -0.047 0.000 0.927 134 K CB -0.287 32.196 32.500 -0.029 0.000 0.712 134 K HN 0.280 nan 8.250 nan 0.000 0.441 135 A N 0.731 123.515 122.820 -0.059 0.000 1.930 135 A HA -0.156 4.164 4.320 0.001 0.000 0.217 135 A C 2.047 179.561 177.584 -0.115 0.000 1.175 135 A CA 1.573 53.571 52.037 -0.066 0.000 0.627 135 A CB -0.472 18.505 19.000 -0.038 0.000 0.815 135 A HN 0.455 nan 8.150 nan 0.000 0.443 136 M N -0.223 119.280 119.600 -0.162 0.000 2.132 136 M HA -0.078 4.403 4.480 0.001 0.000 0.263 136 M C 1.627 177.601 176.300 -0.545 0.000 1.065 136 M CA 1.658 56.764 55.300 -0.322 0.000 1.122 136 M CB -0.484 31.934 32.600 -0.303 0.000 1.365 136 M HN 0.337 nan 8.290 nan 0.000 0.411 137 E N -0.098 119.898 120.200 -0.340 0.000 2.153 137 E HA -0.219 4.132 4.350 0.001 0.000 0.194 137 E C 1.967 178.511 176.600 -0.092 0.000 0.988 137 E CA 1.384 57.661 56.400 -0.205 0.000 0.811 137 E CB -0.443 29.212 29.700 -0.074 0.000 0.746 137 E HN 0.633 nan 8.360 nan 0.000 0.466 138 E N 1.030 121.176 120.200 -0.090 0.000 2.072 138 E HA -0.087 4.264 4.350 0.001 0.000 0.191 138 E C 2.165 178.746 176.600 -0.031 0.000 0.985 138 E CA 0.704 57.076 56.400 -0.046 0.000 0.801 138 E CB -0.346 29.324 29.700 -0.050 0.000 0.750 138 E HN 0.189 nan 8.360 nan 0.000 0.452 139 L N -0.153 121.033 121.223 -0.063 0.000 2.042 139 L HA -0.225 4.116 4.340 0.001 0.000 0.210 139 L C 2.498 179.426 176.870 0.098 0.000 1.076 139 L CA 1.831 56.665 54.840 -0.009 0.000 0.749 139 L CB -0.666 41.377 42.059 -0.026 0.000 0.893 139 L HN 0.376 nan 8.230 nan 0.000 0.432 140 H N -1.032 118.030 119.070 -0.013 0.000 2.353 140 H HA -0.169 4.388 4.556 0.001 0.000 0.300 140 H C 2.490 177.811 175.328 -0.011 0.000 1.090 140 H CA 0.963 57.005 56.048 -0.011 0.000 1.327 140 H CB 0.124 29.881 29.762 -0.009 0.000 1.383 140 H HN 0.215 nan 8.280 nan 0.000 0.508 141 R N 1.090 121.660 120.500 0.116 0.000 2.081 141 R HA -0.117 4.224 4.340 0.001 0.000 0.235 141 R C 2.202 178.523 176.300 0.034 0.000 1.131 141 R CA 1.212 57.345 56.100 0.055 0.000 0.960 141 R CB -0.157 30.161 30.300 0.030 0.000 0.856 141 R HN 0.288 nan 8.270 nan 0.000 0.436 142 I N 0.349 120.936 120.570 0.028 0.000 2.226 142 I HA -0.301 3.869 4.170 0.001 0.000 0.245 142 I C 2.787 178.914 176.117 0.016 0.000 1.100 142 I CA 1.385 62.693 61.300 0.013 0.000 1.374 142 I CB -0.289 37.711 38.000 0.000 0.000 1.057 142 I HN 0.242 nan 8.210 nan 0.000 0.413 143 R N 1.417 121.935 120.500 0.031 0.000 2.066 143 R HA -0.231 4.110 4.340 0.001 0.000 0.232 143 R C 2.313 178.617 176.300 0.007 0.000 1.131 143 R CA 1.703 57.814 56.100 0.018 0.000 0.955 143 R CB -0.147 30.167 30.300 0.023 0.000 0.851 143 R HN 0.005 nan 8.270 nan 0.000 0.432 144 K N 0.721 121.127 120.400 0.009 0.000 2.063 144 K HA -0.137 4.184 4.320 0.001 0.000 0.208 144 K C 1.312 177.913 176.600 0.001 0.000 1.048 144 K CA 1.802 58.089 56.287 0.001 0.000 0.928 144 K CB 0.120 32.623 32.500 0.005 0.000 0.713 144 K HN 0.210 nan 8.250 nan 0.000 0.442 145 E N -0.809 119.394 120.200 0.004 0.000 2.465 145 E HA 0.117 4.467 4.350 0.001 0.000 0.191 145 E C 0.651 177.251 176.600 -0.000 0.000 1.053 145 E CA 0.678 57.079 56.400 0.002 0.000 0.869 145 E CB 0.224 29.925 29.700 0.002 0.000 0.977 145 E HN 0.492 nan 8.360 nan 0.000 0.483 146 G N 2.099 110.899 108.800 -0.000 0.000 2.225 146 G HA2 -0.352 3.609 3.960 0.001 0.000 0.267 146 G HA3 -0.352 3.609 3.960 0.001 0.000 0.267 146 G C 0.641 175.540 174.900 -0.002 0.000 1.024 146 G CA 0.696 45.795 45.100 -0.002 0.000 0.784 146 G HN 0.386 nan 8.290 nan 0.000 0.507 147 E N -0.393 119.805 120.200 -0.003 0.000 2.481 147 E HA 0.453 4.803 4.350 0.001 0.000 0.195 147 E C 1.192 177.787 176.600 -0.007 0.000 1.047 147 E CA 0.695 57.091 56.400 -0.006 0.000 0.867 147 E CB 0.268 29.963 29.700 -0.008 0.000 0.858 147 E HN 0.964 nan 8.360 nan 0.000 0.513 148 A N 0.249 123.066 122.820 -0.005 0.000 2.610 148 A HA 0.621 4.942 4.320 0.001 0.000 0.291 148 A C -0.163 177.420 177.584 -0.001 0.000 1.086 148 A CA -0.395 51.640 52.037 -0.005 0.000 0.677 148 A CB 0.916 19.911 19.000 -0.009 0.000 1.278 148 A HN 0.100 nan 8.150 nan 0.000 0.414 149 G N -0.676 108.124 108.800 -0.000 0.000 2.569 149 G HA2 0.435 4.396 3.960 0.001 0.000 0.249 149 G HA3 0.435 4.396 3.960 0.001 0.000 0.249 149 G C 0.291 175.193 174.900 0.003 0.000 1.216 149 G CA 0.189 45.289 45.100 0.001 0.000 0.845 149 G HN 0.819 nan 8.290 nan 0.000 0.568 150 E N -0.066 120.135 120.200 0.003 0.000 2.051 150 E HA -0.153 4.198 4.350 0.001 0.000 0.192 150 E C 1.801 178.405 176.600 0.006 0.000 0.991 150 E CA 1.414 57.816 56.400 0.003 0.000 0.799 150 E CB 0.050 29.749 29.700 -0.001 0.000 0.748 150 E HN 0.701 nan 8.360 nan 0.000 0.449 151 D N 0.642 121.045 120.400 0.006 0.000 2.123 151 D HA -0.227 4.413 4.640 0.001 0.000 0.196 151 D C 1.906 178.212 176.300 0.011 0.000 0.992 151 D CA 1.402 55.407 54.000 0.008 0.000 0.833 151 D CB 0.032 40.837 40.800 0.007 0.000 0.954 151 D HN 0.159 nan 8.370 nan 0.000 0.455 152 E N -0.600 119.606 120.200 0.009 0.000 2.058 152 E HA -0.169 4.182 4.350 0.001 0.000 0.194 152 E C 2.044 178.651 176.600 0.011 0.000 0.997 152 E CA 1.309 57.715 56.400 0.009 0.000 0.801 152 E CB 0.069 29.772 29.700 0.005 0.000 0.746 152 E HN 0.204 nan 8.360 nan 0.000 0.450 153 V N 0.423 120.345 119.914 0.013 0.000 2.548 153 V HA -0.109 4.012 4.120 0.001 0.000 0.249 153 V C 2.354 178.467 176.094 0.031 0.000 1.055 153 V CA 1.621 63.934 62.300 0.022 0.000 1.065 153 V CB -0.641 31.200 31.823 0.030 0.000 0.681 153 V HN 0.489 nan 8.190 nan 0.000 0.462 154 G N 0.111 108.927 108.800 0.026 0.000 2.422 154 G HA2 -0.204 3.757 3.960 0.001 0.000 0.218 154 G HA3 -0.204 3.757 3.960 0.001 0.000 0.218 154 G C 1.729 176.645 174.900 0.027 0.000 1.146 154 G CA 0.354 45.470 45.100 0.028 0.000 0.769 154 G HN 0.309 nan 8.290 nan 0.000 0.547 155 R N 0.804 121.318 120.500 0.023 0.000 2.092 155 R HA 0.077 4.418 4.340 0.001 0.000 0.231 155 R C 2.905 179.222 176.300 0.029 0.000 1.119 155 R CA 1.229 57.344 56.100 0.024 0.000 0.970 155 R CB -1.150 29.164 30.300 0.023 0.000 0.864 155 R HN 0.348 nan 8.270 nan 0.000 0.440 156 A N 1.348 124.184 122.820 0.026 0.000 1.930 156 A HA -0.161 4.160 4.320 0.001 0.000 0.217 156 A C 2.050 179.649 177.584 0.026 0.000 1.175 156 A CA 1.338 53.389 52.037 0.025 0.000 0.627 156 A CB -0.309 18.696 19.000 0.008 0.000 0.815 156 A HN 0.364 nan 8.150 nan 0.000 0.443 157 E N -0.054 120.164 120.200 0.030 0.000 2.051 157 E HA -0.211 4.139 4.350 0.001 0.000 0.192 157 E C 2.066 178.685 176.600 0.031 0.000 0.991 157 E CA 1.492 57.912 56.400 0.033 0.000 0.799 157 E CB -0.183 29.552 29.700 0.058 0.000 0.748 157 E HN 0.574 nan 8.360 nan 0.000 0.449 158 K N 0.606 121.025 120.400 0.032 0.000 2.063 158 K HA -0.207 4.113 4.320 0.001 0.000 0.208 158 K C 1.958 178.578 176.600 0.033 0.000 1.048 158 K CA 1.664 57.969 56.287 0.030 0.000 0.928 158 K CB -0.139 32.377 32.500 0.027 0.000 0.713 158 K HN 0.070 nan 8.250 nan 0.000 0.442 159 D N 0.867 121.289 120.400 0.037 0.000 2.117 159 D HA -0.146 4.495 4.640 0.001 0.000 0.197 159 D C 1.842 178.172 176.300 0.050 0.000 0.987 159 D CA 0.690 54.716 54.000 0.044 0.000 0.829 159 D CB 0.058 40.892 40.800 0.055 0.000 0.961 159 D HN 0.044 nan 8.370 nan 0.000 0.460 160 L N 0.282 121.533 121.223 0.047 0.000 2.042 160 L HA -0.188 4.152 4.340 0.001 0.000 0.210 160 L C 1.473 178.370 176.870 0.046 0.000 1.076 160 L CA 1.747 56.615 54.840 0.048 0.000 0.749 160 L CB -0.392 41.681 42.059 0.024 0.000 0.893 160 L HN 0.125 nan 8.230 nan 0.000 0.432 161 D N 0.008 120.428 120.400 0.034 0.000 2.117 161 D HA -0.198 4.443 4.640 0.001 0.000 0.197 161 D C 2.163 178.498 176.300 0.059 0.000 0.987 161 D CA 1.209 55.227 54.000 0.029 0.000 0.829 161 D CB -0.019 40.788 40.800 0.012 0.000 0.961 161 D HN 0.360 nan 8.370 nan 0.000 0.460 162 K N 0.022 120.457 120.400 0.057 0.000 2.026 162 K HA -0.073 4.247 4.320 0.001 0.000 0.208 162 K C 2.183 178.803 176.600 0.033 0.000 1.048 162 K CA 1.256 57.578 56.287 0.058 0.000 0.929 162 K CB -0.219 32.299 32.500 0.029 0.000 0.713 162 K HN 0.062 nan 8.250 nan 0.000 0.439 163 T N 0.799 115.374 114.554 0.035 0.000 2.746 163 T HA -0.121 4.230 4.350 0.001 0.000 0.267 163 T C 1.931 176.684 174.700 0.088 0.000 1.039 163 T CA 1.788 63.906 62.100 0.030 0.000 1.142 163 T CB -0.370 68.568 68.868 0.117 0.000 0.866 163 T HN 0.287 nan 8.240 nan 0.000 0.444 164 T N 0.682 115.310 114.554 0.123 0.000 2.652 164 T HA -0.168 4.183 4.350 0.001 0.000 0.267 164 T C 1.707 176.504 174.700 0.160 0.000 1.039 164 T CA 1.461 63.647 62.100 0.144 0.000 1.153 164 T CB -0.536 68.382 68.868 0.083 0.000 0.863 164 T HN 0.591 nan 8.240 nan 0.000 0.428 165 H N 0.544 119.615 119.070 0.002 0.000 2.353 165 H HA -0.129 4.428 4.556 0.001 0.000 0.300 165 H C 2.668 177.962 175.328 -0.056 0.000 1.090 165 H CA 1.481 57.518 56.048 -0.019 0.000 1.327 165 H CB 0.083 29.831 29.762 -0.024 0.000 1.383 165 H HN 0.459 nan 8.280 nan 0.000 0.508 166 Q N -0.083 119.674 119.800 -0.070 0.000 2.096 166 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 166 Q C 1.379 177.221 176.000 -0.265 0.000 0.982 166 Q CA 1.860 57.503 55.803 -0.267 0.000 0.850 166 Q CB -0.185 28.305 28.738 -0.414 0.000 0.901 166 Q HN 0.526 nan 8.270 nan 0.000 0.422 167 Y N -0.480 119.833 120.300 0.022 0.000 2.337 167 Y HA -0.027 4.524 4.550 0.001 0.000 0.293 167 Y C 2.239 178.149 175.900 0.016 0.000 1.123 167 Y CA 0.422 58.531 58.100 0.014 0.000 1.201 167 Y CB -0.156 38.314 38.460 0.018 0.000 1.011 167 Y HN -0.010 nan 8.280 nan 0.000 0.545 168 V N -0.671 119.345 119.914 0.169 0.000 2.295 168 V HA -0.302 3.819 4.120 0.001 0.000 0.246 168 V C 2.189 178.326 176.094 0.070 0.000 1.049 168 V CA 2.501 64.873 62.300 0.119 0.000 1.024 168 V CB -0.939 30.970 31.823 0.143 0.000 0.648 168 V HN 0.393 nan 8.190 nan 0.000 0.447 169 T N -0.761 113.812 114.554 0.031 0.000 2.788 169 T HA -0.284 4.067 4.350 0.001 0.000 0.268 169 T C 1.876 176.555 174.700 -0.035 0.000 1.044 169 T CA 1.940 64.018 62.100 -0.037 0.000 1.139 169 T CB -0.195 68.592 68.868 -0.134 0.000 0.867 169 T HN 0.595 nan 8.240 nan 0.000 0.454 170 Q N 0.236 120.035 119.800 -0.001 0.000 2.123 170 Q HA -0.009 4.332 4.340 0.001 0.000 0.199 170 Q C 2.218 178.224 176.000 0.010 0.000 0.966 170 Q CA 1.085 56.897 55.803 0.015 0.000 0.845 170 Q CB -0.254 28.543 28.738 0.097 0.000 0.907 170 Q HN 0.519 nan 8.270 nan 0.000 0.439 171 I N 1.102 121.694 120.570 0.037 0.000 2.179 171 I HA -0.293 3.877 4.170 0.001 0.000 0.242 171 I C 1.819 177.924 176.117 -0.021 0.000 1.088 171 I CA 1.285 62.595 61.300 0.016 0.000 1.357 171 I CB -0.354 37.664 38.000 0.030 0.000 1.051 171 I HN 0.244 nan 8.210 nan 0.000 0.409 172 D N 0.877 121.263 120.400 -0.024 0.000 2.133 172 D HA -0.225 4.416 4.640 0.001 0.000 0.192 172 D C 2.119 178.357 176.300 -0.103 0.000 1.001 172 D CA 1.484 55.457 54.000 -0.044 0.000 0.844 172 D CB -0.217 40.564 40.800 -0.032 0.000 0.944 172 D HN 0.425 nan 8.370 nan 0.000 0.447 173 E N -0.053 120.055 120.200 -0.154 0.000 2.077 173 E HA -0.122 4.228 4.350 0.001 0.000 0.193 173 E C 2.449 178.749 176.600 -0.500 0.000 0.989 173 E CA 0.400 56.592 56.400 -0.346 0.000 0.800 173 E CB -0.101 29.413 29.700 -0.311 0.000 0.746 173 E HN 0.278 nan 8.360 nan 0.000 0.452 174 L N 0.541 121.624 121.223 -0.234 0.000 2.042 174 L HA -0.208 4.132 4.340 0.001 0.000 0.210 174 L C 2.490 179.332 176.870 -0.047 0.000 1.076 174 L CA 0.864 55.645 54.840 -0.097 0.000 0.749 174 L CB -0.453 41.601 42.059 -0.007 0.000 0.893 174 L HN 0.070 nan 8.230 nan 0.000 0.432 175 V N -0.055 119.828 119.914 -0.050 0.000 2.295 175 V HA -0.309 3.812 4.120 0.001 0.000 0.246 175 V C 2.525 178.615 176.094 -0.006 0.000 1.049 175 V CA 1.951 64.244 62.300 -0.012 0.000 1.024 175 V CB -0.526 31.291 31.823 -0.009 0.000 0.648 175 V HN 0.433 nan 8.190 nan 0.000 0.447 176 K N -0.784 119.585 120.400 -0.051 0.000 2.147 176 K HA -0.207 4.114 4.320 0.001 0.000 0.205 176 K C 2.087 178.737 176.600 0.083 0.000 1.049 176 K CA 1.680 57.960 56.287 -0.012 0.000 0.936 176 K CB -0.226 32.242 32.500 -0.053 0.000 0.722 176 K HN 0.671 nan 8.250 nan 0.000 0.446 177 H N -0.855 118.221 119.070 0.011 0.000 2.357 177 H HA -0.095 4.462 4.556 0.001 0.000 0.301 177 H C 1.986 177.320 175.328 0.010 0.000 1.082 177 H CA 1.067 57.121 56.048 0.010 0.000 1.342 177 H CB 0.219 29.988 29.762 0.011 0.000 1.389 177 H HN -0.001 nan 8.280 nan 0.000 0.511 178 K N 1.282 121.766 120.400 0.140 0.000 2.097 178 K HA -0.137 4.183 4.320 0.001 0.000 0.205 178 K C 2.040 178.673 176.600 0.055 0.000 1.050 178 K CA 1.273 57.606 56.287 0.077 0.000 0.938 178 K CB 0.012 32.545 32.500 0.055 0.000 0.718 178 K HN 0.259 nan 8.250 nan 0.000 0.442 179 E N -0.934 119.297 120.200 0.052 0.000 2.070 179 E HA -0.174 4.176 4.350 0.001 0.000 0.197 179 E C 1.851 178.474 176.600 0.039 0.000 1.004 179 E CA 1.575 57.998 56.400 0.038 0.000 0.805 179 E CB -0.432 29.288 29.700 0.033 0.000 0.744 179 E HN 0.450 nan 8.360 nan 0.000 0.451 180 G N 0.674 109.507 108.800 0.055 0.000 2.418 180 G HA2 -0.331 3.630 3.960 0.001 0.000 0.217 180 G HA3 -0.331 3.630 3.960 0.001 0.000 0.217 180 G C 1.434 176.352 174.900 0.030 0.000 1.158 180 G CA 0.870 45.997 45.100 0.046 0.000 0.771 180 G HN 0.378 nan 8.290 nan 0.000 0.545 181 E N 0.038 120.258 120.200 0.032 0.000 2.058 181 E HA -0.091 4.260 4.350 0.001 0.000 0.194 181 E C 2.530 179.139 176.600 0.015 0.000 0.997 181 E CA 0.699 57.110 56.400 0.019 0.000 0.801 181 E CB -0.214 29.499 29.700 0.022 0.000 0.746 181 E HN 0.452 nan 8.360 nan 0.000 0.450 182 L N 0.391 121.624 121.223 0.017 0.000 2.191 182 L HA -0.146 4.194 4.340 0.001 0.000 0.212 182 L C 2.004 178.879 176.870 0.008 0.000 1.103 182 L CA 0.656 55.502 54.840 0.010 0.000 0.769 182 L CB -0.089 41.976 42.059 0.010 0.000 0.908 182 L HN 0.230 nan 8.230 nan 0.000 0.438 183 L N -1.271 119.959 121.223 0.012 0.000 2.728 183 L HA 0.082 4.423 4.340 0.001 0.000 0.238 183 L C 2.104 178.978 176.870 0.008 0.000 1.143 183 L CA -0.086 54.760 54.840 0.009 0.000 0.937 183 L CB 0.039 42.105 42.059 0.012 0.000 1.225 183 L HN 0.221 nan 8.230 nan 0.000 0.507 184 E N 0.676 120.880 120.200 0.008 0.000 2.022 184 E HA -0.030 4.321 4.350 0.001 0.000 0.190 184 E C 0.882 177.484 176.600 0.004 0.000 0.973 184 E CA 0.720 57.123 56.400 0.005 0.000 0.816 184 E CB 0.638 30.340 29.700 0.004 0.000 0.781 184 E HN -0.077 nan 8.360 nan 0.000 0.456 185 V N 0.000 119.916 119.914 0.004 0.000 2.409 185 V HA 0.000 4.121 4.120 0.001 0.000 0.244 185 V CA 0.000 62.302 62.300 0.003 0.000 1.235 185 V CB 0.000 31.825 31.823 0.003 0.000 1.184 185 V HN 0.000 nan 8.190 nan 0.000 0.556