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 3gys_1_D DATA FIRST_RESID 2 DATA SEQUENCE FLTAEEKGLV NGLWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSSA DATA SEQUENCE DAIMSNAKVK AHGKKVLNSF SDGLKNIDDL KGAFAKLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGHD FNPQVQAAFQ KVVAGVANAL AHKYH 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.767 175.800 -0.056 0.000 0.967 2 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 2 F CB 0.000 38.968 39.000 -0.054 0.000 1.145 3 L N 2.446 123.488 121.223 -0.301 0.000 2.381 3 L HA 0.446 4.891 4.340 0.174 0.000 0.274 3 L C 0.279 177.044 176.870 -0.175 0.000 0.988 3 L CA -0.417 54.205 54.840 -0.362 0.000 0.824 3 L CB 1.732 43.571 42.059 -0.366 0.000 1.263 3 L HN 0.288 nan 8.230 nan 0.000 0.410 4 T N 0.528 114.985 114.554 -0.162 0.000 2.906 4 T HA 0.238 4.692 4.350 0.174 0.000 0.320 4 T C 1.408 176.051 174.700 -0.095 0.000 1.088 4 T CA 0.178 62.215 62.100 -0.105 0.000 1.120 4 T CB 0.923 69.733 68.868 -0.096 0.000 1.000 4 T HN 0.702 nan 8.240 nan 0.000 0.550 5 A N 2.249 125.029 122.820 -0.066 0.000 1.908 5 A HA -0.112 4.313 4.320 0.174 0.000 0.218 5 A C 2.164 179.711 177.584 -0.061 0.000 1.181 5 A CA 1.944 53.948 52.037 -0.055 0.000 0.627 5 A CB -1.001 17.977 19.000 -0.038 0.000 0.818 5 A HN 1.003 nan 8.150 nan 0.000 0.445 6 E N 0.157 120.320 120.200 -0.062 0.000 2.058 6 E HA -0.225 4.230 4.350 0.174 0.000 0.194 6 E C 1.886 178.437 176.600 -0.081 0.000 0.997 6 E CA 1.509 57.873 56.400 -0.061 0.000 0.801 6 E CB -0.305 29.361 29.700 -0.057 0.000 0.746 6 E HN 0.770 nan 8.360 nan 0.000 0.450 7 E N 1.030 121.166 120.200 -0.107 0.000 2.021 7 E HA -0.256 4.198 4.350 0.174 0.000 0.200 7 E C 2.067 178.574 176.600 -0.156 0.000 1.015 7 E CA 1.423 57.734 56.400 -0.147 0.000 0.824 7 E CB -0.096 29.492 29.700 -0.186 0.000 0.762 7 E HN 0.085 nan 8.360 nan 0.000 0.454 8 K N -0.076 120.241 120.400 -0.138 0.000 2.173 8 K HA -0.191 4.233 4.320 0.174 0.000 0.207 8 K C 2.015 178.565 176.600 -0.084 0.000 1.046 8 K CA 1.432 57.650 56.287 -0.116 0.000 0.929 8 K CB -0.294 32.158 32.500 -0.079 0.000 0.720 8 K HN 0.229 nan 8.250 nan 0.000 0.453 9 G N 0.962 109.722 108.800 -0.067 0.000 2.421 9 G HA2 -0.218 3.847 3.960 0.174 0.000 0.216 9 G HA3 -0.218 3.847 3.960 0.174 0.000 0.216 9 G C 1.417 176.297 174.900 -0.034 0.000 1.171 9 G CA 0.896 45.972 45.100 -0.039 0.000 0.775 9 G HN 0.212 nan 8.290 nan 0.000 0.543 10 L N 0.195 121.384 121.223 -0.056 0.000 1.994 10 L HA -0.094 4.351 4.340 0.174 0.000 0.208 10 L C 2.977 179.822 176.870 -0.042 0.000 1.071 10 L CA 0.644 55.460 54.840 -0.041 0.000 0.745 10 L CB -1.023 40.998 42.059 -0.063 0.000 0.892 10 L HN 0.061 nan 8.230 nan 0.000 0.431 11 V N 0.431 120.226 119.914 -0.199 0.000 2.231 11 V HA -0.343 3.881 4.120 0.174 0.000 0.250 11 V C 2.410 178.491 176.094 -0.021 0.000 1.058 11 V CA 2.267 64.349 62.300 -0.364 0.000 1.022 11 V CB -0.710 30.824 31.823 -0.483 0.000 0.640 11 V HN 0.488 nan 8.190 nan 0.000 0.445 12 N N 0.494 119.196 118.700 0.003 0.000 2.084 12 N HA -0.115 4.729 4.740 0.174 0.000 0.190 12 N C 1.938 177.529 175.510 0.136 0.000 1.030 12 N CA 1.645 54.757 53.050 0.104 0.000 0.849 12 N CB -0.991 37.530 38.487 0.056 0.000 1.012 12 N HN 0.517 nan 8.380 nan 0.000 0.423 13 G N 1.887 110.733 108.800 0.076 0.000 2.624 13 G HA2 -0.281 3.783 3.960 0.174 0.000 0.221 13 G HA3 -0.281 3.783 3.960 0.174 0.000 0.221 13 G C 1.624 176.570 174.900 0.077 0.000 1.169 13 G CA 1.131 46.270 45.100 0.063 0.000 0.771 13 G HN 0.361 nan 8.290 nan 0.000 0.598 14 L N -1.387 119.909 121.223 0.122 0.000 2.095 14 L HA 0.182 4.627 4.340 0.174 0.000 0.204 14 L C 2.530 179.500 176.870 0.167 0.000 1.080 14 L CA 0.930 55.800 54.840 0.050 0.000 0.759 14 L CB -0.224 41.915 42.059 0.134 0.000 0.914 14 L HN 0.484 nan 8.230 nan 0.000 0.439 15 W N 0.691 122.087 121.300 0.159 0.000 2.392 15 W HA -0.129 4.624 4.660 0.155 0.000 0.279 15 W C 1.903 178.500 176.519 0.129 0.000 1.225 15 W CA 1.146 58.606 57.345 0.192 0.000 1.233 15 W CB -0.177 29.418 29.460 0.226 0.000 1.122 15 W HN 0.383 nan 8.180 nan 0.000 0.561 16 G N 0.955 109.866 108.800 0.184 0.000 2.450 16 G HA2 -0.313 3.751 3.960 0.174 0.000 0.220 16 G HA3 -0.313 3.751 3.960 0.174 0.000 0.220 16 G C 1.388 176.309 174.900 0.034 0.000 1.130 16 G CA 0.955 46.106 45.100 0.084 0.000 0.760 16 G HN 0.282 nan 8.290 nan 0.000 0.557 17 K N -0.278 120.152 120.400 0.049 0.000 2.444 17 K HA 0.254 4.679 4.320 0.174 0.000 0.193 17 K C 0.151 176.843 176.600 0.152 0.000 1.024 17 K CA -0.314 56.038 56.287 0.109 0.000 1.077 17 K CB 0.837 33.441 32.500 0.174 0.000 0.833 17 K HN 0.130 nan 8.250 nan 0.000 0.517 18 V N 2.903 122.830 119.914 0.022 0.000 2.488 18 V HA 0.004 4.228 4.120 0.174 0.000 0.277 18 V C 0.169 176.139 176.094 -0.208 0.000 1.046 18 V CA -0.745 61.493 62.300 -0.105 0.000 0.986 18 V CB 0.862 32.370 31.823 -0.525 0.000 0.989 18 V HN 0.261 nan 8.190 nan 0.000 0.475 19 N N 4.922 123.525 118.700 -0.162 0.000 2.508 19 N HA 0.074 4.918 4.740 0.174 0.000 0.253 19 N C 0.898 176.298 175.510 -0.184 0.000 1.145 19 N CA 0.176 53.142 53.050 -0.139 0.000 0.973 19 N CB 1.226 39.665 38.487 -0.081 0.000 1.305 19 N HN 0.438 nan 8.380 nan 0.000 0.506 20 V N 3.264 123.063 119.914 -0.192 0.000 2.278 20 V HA -0.292 3.933 4.120 0.174 0.000 0.251 20 V C 1.909 177.938 176.094 -0.108 0.000 1.062 20 V CA 1.852 64.052 62.300 -0.167 0.000 1.038 20 V CB -0.347 31.422 31.823 -0.090 0.000 0.646 20 V HN 0.664 nan 8.190 nan 0.000 0.447 21 D N -0.815 119.538 120.400 -0.078 0.000 2.177 21 D HA -0.248 4.496 4.640 0.174 0.000 0.189 21 D C 2.209 178.468 176.300 -0.068 0.000 1.002 21 D CA 2.052 56.017 54.000 -0.057 0.000 0.845 21 D CB -0.075 40.699 40.800 -0.043 0.000 0.960 21 D HN 0.538 nan 8.370 nan 0.000 0.447 22 E N 0.248 120.402 120.200 -0.077 0.000 2.046 22 E HA -0.102 4.352 4.350 0.174 0.000 0.190 22 E C 2.323 178.846 176.600 -0.127 0.000 0.982 22 E CA 0.347 56.707 56.400 -0.066 0.000 0.800 22 E CB 0.149 29.843 29.700 -0.009 0.000 0.756 22 E HN 0.024 nan 8.360 nan 0.000 0.449 23 V N 0.676 120.451 119.914 -0.233 0.000 2.720 23 V HA -0.192 4.033 4.120 0.174 0.000 0.256 23 V C 2.239 178.216 176.094 -0.195 0.000 1.082 23 V CA 1.706 63.809 62.300 -0.329 0.000 1.101 23 V CB -0.638 30.934 31.823 -0.419 0.000 0.693 23 V HN 0.377 nan 8.190 nan 0.000 0.479 24 G N 0.163 108.886 108.800 -0.130 0.000 2.414 24 G HA2 -0.123 3.941 3.960 0.174 0.000 0.215 24 G HA3 -0.123 3.941 3.960 0.174 0.000 0.215 24 G C 1.646 176.510 174.900 -0.060 0.000 1.188 24 G CA 0.797 45.852 45.100 -0.075 0.000 0.783 24 G HN 0.549 nan 8.290 nan 0.000 0.537 25 G N 0.439 109.206 108.800 -0.056 0.000 2.422 25 G HA2 -0.176 3.888 3.960 0.174 0.000 0.218 25 G HA3 -0.176 3.888 3.960 0.174 0.000 0.218 25 G C 1.562 176.430 174.900 -0.054 0.000 1.146 25 G CA 1.300 46.375 45.100 -0.042 0.000 0.769 25 G HN 0.542 nan 8.290 nan 0.000 0.547 26 E N 0.497 120.652 120.200 -0.075 0.000 2.077 26 E HA -0.011 4.444 4.350 0.174 0.000 0.193 26 E C 2.726 179.271 176.600 -0.091 0.000 0.989 26 E CA 1.288 57.638 56.400 -0.083 0.000 0.800 26 E CB -0.327 29.317 29.700 -0.093 0.000 0.746 26 E HN 0.317 nan 8.360 nan 0.000 0.452 27 A N 0.518 123.278 122.820 -0.099 0.000 1.877 27 A HA -0.149 4.276 4.320 0.174 0.000 0.216 27 A C 2.164 179.715 177.584 -0.056 0.000 1.186 27 A CA 1.446 53.432 52.037 -0.085 0.000 0.620 27 A CB -0.659 18.284 19.000 -0.096 0.000 0.822 27 A HN 0.392 nan 8.150 nan 0.000 0.443 28 L N -0.449 120.746 121.223 -0.046 0.000 2.095 28 L HA 0.139 4.583 4.340 0.174 0.000 0.204 28 L C 2.450 179.276 176.870 -0.073 0.000 1.080 28 L CA 1.753 56.567 54.840 -0.043 0.000 0.759 28 L CB -0.864 41.195 42.059 0.000 0.000 0.914 28 L HN 0.330 nan 8.230 nan 0.000 0.439 29 G N -0.248 108.515 108.800 -0.062 0.000 2.586 29 G HA2 -0.343 3.721 3.960 0.174 0.000 0.218 29 G HA3 -0.343 3.721 3.960 0.174 0.000 0.218 29 G C 1.714 176.569 174.900 -0.075 0.000 1.216 29 G CA 1.131 46.192 45.100 -0.065 0.000 0.786 29 G HN 0.370 nan 8.290 nan 0.000 0.583 30 R N -0.374 120.079 120.500 -0.077 0.000 2.091 30 R HA -0.056 4.388 4.340 0.174 0.000 0.238 30 R C 2.582 178.845 176.300 -0.061 0.000 1.136 30 R CA 1.253 57.302 56.100 -0.085 0.000 0.959 30 R CB -0.731 29.514 30.300 -0.091 0.000 0.856 30 R HN 0.379 nan 8.270 nan 0.000 0.437 31 L N 1.382 122.592 121.223 -0.022 0.000 2.034 31 L HA -0.233 4.211 4.340 0.174 0.000 0.217 31 L C 1.971 178.827 176.870 -0.023 0.000 1.077 31 L CA 1.843 56.704 54.840 0.035 0.000 0.769 31 L CB -0.332 41.726 42.059 -0.003 0.000 0.890 31 L HN 0.154 nan 8.230 nan 0.000 0.435 32 L N -2.182 118.991 121.223 -0.083 0.000 2.313 32 L HA -0.085 4.359 4.340 0.174 0.000 0.214 32 L C 2.193 179.007 176.870 -0.093 0.000 1.119 32 L CA 0.253 55.037 54.840 -0.094 0.000 0.809 32 L CB -0.367 41.631 42.059 -0.102 0.000 0.933 32 L HN 0.117 nan 8.230 nan 0.000 0.449 33 V N -1.192 118.659 119.914 -0.105 0.000 2.446 33 V HA -0.108 4.116 4.120 0.174 0.000 0.244 33 V C 2.137 178.125 176.094 -0.177 0.000 1.039 33 V CA 1.004 63.236 62.300 -0.113 0.000 1.045 33 V CB 0.479 32.239 31.823 -0.103 0.000 0.681 33 V HN 0.163 nan 8.190 nan 0.000 0.459 34 V N -1.555 118.202 119.914 -0.262 0.000 3.052 34 V HA 0.013 4.237 4.120 0.174 0.000 0.254 34 V C 0.604 176.261 176.094 -0.728 0.000 1.100 34 V CA 1.036 63.042 62.300 -0.491 0.000 1.112 34 V CB -0.436 31.037 31.823 -0.584 0.000 0.738 34 V HN 0.628 nan 8.190 nan 0.000 0.469 35 Y N -0.306 119.771 120.300 -0.372 0.000 2.501 35 Y HA 0.348 5.001 4.550 0.171 0.000 0.331 35 Y C -1.720 173.678 175.900 -0.837 0.000 0.950 35 Y CA -2.481 55.129 58.100 -0.817 0.000 1.120 35 Y CB 0.484 38.361 38.460 -0.972 0.000 1.154 35 Y HN 0.135 nan 8.280 nan 0.000 0.630 36 P HA -0.215 nan 4.420 nan 0.000 0.219 36 P C 1.462 178.789 177.300 0.045 0.000 1.146 36 P CA 1.698 64.753 63.100 -0.076 0.000 0.808 36 P CB -0.086 31.622 31.700 0.013 0.000 0.779 37 W N 1.774 123.173 121.300 0.164 0.000 2.321 37 W HA -0.219 4.546 4.660 0.175 0.000 0.285 37 W C 1.578 178.252 176.519 0.258 0.000 1.213 37 W CA 2.099 59.549 57.345 0.175 0.000 1.205 37 W CB -2.728 26.826 29.460 0.157 0.000 1.134 37 W HN 0.010 nan 8.180 nan 0.000 0.549 38 T N -1.699 112.878 114.554 0.038 0.000 3.007 38 T HA -0.195 4.259 4.350 0.174 0.000 0.270 38 T C 1.546 176.539 174.700 0.487 0.000 1.107 38 T CA 1.587 63.858 62.100 0.285 0.000 1.118 38 T CB -0.600 68.284 68.868 0.026 0.000 0.889 38 T HN 0.507 nan 8.240 nan 0.000 0.506 39 Q N 0.650 120.632 119.800 0.304 0.000 2.135 39 Q HA -0.082 4.362 4.340 0.174 0.000 0.204 39 Q C 2.544 178.713 176.000 0.282 0.000 0.981 39 Q CA 1.306 57.280 55.803 0.285 0.000 0.856 39 Q CB -0.291 28.543 28.738 0.160 0.000 0.902 39 Q HN 0.532 nan 8.270 nan 0.000 0.425 40 R N -0.033 120.604 120.500 0.228 0.000 2.159 40 R HA -0.211 4.233 4.340 0.174 0.000 0.252 40 R C 1.573 177.828 176.300 -0.075 0.000 1.144 40 R CA 1.868 57.988 56.100 0.035 0.000 0.961 40 R CB -0.268 29.994 30.300 -0.063 0.000 0.877 40 R HN 0.260 nan 8.270 nan 0.000 0.444 41 F N -1.771 118.163 119.950 -0.026 0.000 2.802 41 F HA -0.004 4.628 4.527 0.176 0.000 0.300 41 F C 0.690 176.058 175.800 -0.721 0.000 1.168 41 F CA 0.388 58.187 58.000 -0.336 0.000 1.433 41 F CB 0.340 39.081 39.000 -0.432 0.000 1.115 41 F HN -0.020 nan 8.300 nan 0.000 0.582 42 F N -1.489 118.422 119.950 -0.065 0.000 2.775 42 F HA 0.209 4.841 4.527 0.175 0.000 0.313 42 F C 1.437 177.090 175.800 -0.246 0.000 1.121 42 F CA -0.425 57.356 58.000 -0.365 0.000 1.206 42 F CB -0.095 38.644 39.000 -0.436 0.000 1.052 42 F HN -0.264 nan 8.300 nan 0.000 0.524 43 E N 0.805 121.004 120.200 -0.001 0.000 2.114 43 E HA -0.253 4.201 4.350 0.174 0.000 0.199 43 E C 2.320 178.963 176.600 0.072 0.000 1.008 43 E CA 1.961 58.384 56.400 0.039 0.000 0.810 43 E CB -0.176 29.529 29.700 0.008 0.000 0.739 43 E HN 0.258 nan 8.360 nan 0.000 0.456 44 S N -0.851 114.876 115.700 0.044 0.000 2.584 44 S HA -0.074 4.501 4.470 0.174 0.000 0.240 44 S C 1.559 176.364 174.600 0.342 0.000 0.975 44 S CA 0.388 58.669 58.200 0.136 0.000 0.949 44 S CB -0.615 62.646 63.200 0.103 0.000 0.761 44 S HN 0.331 nan 8.310 nan 0.000 0.536 45 F N 1.388 121.395 119.950 0.094 0.000 2.569 45 F HA 0.317 4.948 4.527 0.173 0.000 0.295 45 F C 1.973 177.807 175.800 0.058 0.000 1.115 45 F CA -0.001 58.051 58.000 0.086 0.000 1.450 45 F CB 0.254 39.323 39.000 0.114 0.000 1.107 45 F HN 0.608 nan 8.300 nan 0.000 0.563 46 G N 0.377 109.317 108.800 0.233 0.000 2.317 46 G HA2 -0.232 3.832 3.960 0.174 0.000 0.196 46 G HA3 -0.232 3.832 3.960 0.174 0.000 0.196 46 G C -1.275 173.689 174.900 0.106 0.000 1.255 46 G CA -0.504 44.675 45.100 0.131 0.000 1.243 46 G HN 0.022 nan 8.290 nan 0.000 0.535 47 D N 1.692 122.137 120.400 0.076 0.000 2.357 47 D HA 0.374 5.118 4.640 0.174 0.000 0.265 47 D C 0.824 177.163 176.300 0.065 0.000 1.334 47 D CA 0.240 54.275 54.000 0.058 0.000 0.984 47 D CB -0.384 40.439 40.800 0.038 0.000 1.077 47 D HN 0.407 nan 8.370 nan 0.000 0.514 48 L N 3.454 124.719 121.223 0.071 0.000 2.935 48 L HA 0.150 4.594 4.340 0.174 0.000 0.243 48 L C 1.422 178.320 176.870 0.047 0.000 1.313 48 L CA -0.331 54.549 54.840 0.066 0.000 0.969 48 L CB 0.189 42.303 42.059 0.092 0.000 1.320 48 L HN 0.300 nan 8.230 nan 0.000 0.511 49 S N -1.263 114.457 115.700 0.034 0.000 2.338 49 S HA 0.128 4.702 4.470 0.174 0.000 0.197 49 S C 0.982 175.591 174.600 0.016 0.000 0.990 49 S CA 0.334 58.550 58.200 0.026 0.000 0.920 49 S CB 0.002 63.215 63.200 0.023 0.000 0.903 49 S HN 0.431 nan 8.310 nan 0.000 0.542 50 S N 0.672 116.377 115.700 0.009 0.000 2.758 50 S HA 0.798 5.373 4.470 0.174 0.000 0.292 50 S C 1.280 175.874 174.600 -0.009 0.000 1.131 50 S CA -0.333 57.866 58.200 -0.001 0.000 0.997 50 S CB 1.004 64.202 63.200 -0.003 0.000 1.111 50 S HN 0.713 nan 8.310 nan 0.000 0.552 51 A N 0.579 123.387 122.820 -0.019 0.000 1.908 51 A HA -0.076 4.348 4.320 0.174 0.000 0.218 51 A C 1.514 179.082 177.584 -0.026 0.000 1.181 51 A CA 2.062 54.081 52.037 -0.030 0.000 0.627 51 A CB -1.455 17.520 19.000 -0.042 0.000 0.818 51 A HN 0.892 nan 8.150 nan 0.000 0.445 52 D N -0.151 120.237 120.400 -0.020 0.000 2.269 52 D HA 0.149 4.893 4.640 0.174 0.000 0.208 52 D C 2.075 178.368 176.300 -0.012 0.000 0.963 52 D CA 1.007 54.996 54.000 -0.018 0.000 0.864 52 D CB -0.134 40.656 40.800 -0.016 0.000 0.936 52 D HN 0.457 nan 8.370 nan 0.000 0.505 53 A N 0.557 123.373 122.820 -0.006 0.000 1.877 53 A HA -0.148 4.277 4.320 0.174 0.000 0.216 53 A C 2.136 179.722 177.584 0.002 0.000 1.186 53 A CA 1.008 53.047 52.037 0.002 0.000 0.620 53 A CB -0.701 18.305 19.000 0.011 0.000 0.822 53 A HN 0.187 nan 8.150 nan 0.000 0.443 54 I N -0.664 119.905 120.570 -0.002 0.000 2.252 54 I HA -0.199 4.075 4.170 0.174 0.000 0.245 54 I C 2.069 178.175 176.117 -0.017 0.000 1.102 54 I CA 0.923 62.220 61.300 -0.005 0.000 1.385 54 I CB -0.222 37.768 38.000 -0.017 0.000 1.064 54 I HN 0.226 nan 8.210 nan 0.000 0.414 55 M N 0.026 119.611 119.600 -0.025 0.000 2.659 55 M HA 0.007 4.591 4.480 0.174 0.000 0.243 55 M C 1.915 178.200 176.300 -0.026 0.000 1.111 55 M CA 0.946 56.227 55.300 -0.031 0.000 1.070 55 M CB -0.919 31.659 32.600 -0.038 0.000 1.525 55 M HN 0.368 nan 8.290 nan 0.000 0.517 56 S N -2.047 113.640 115.700 -0.021 0.000 2.589 56 S HA 0.117 4.691 4.470 0.174 0.000 0.235 56 S C 0.718 175.305 174.600 -0.022 0.000 1.051 56 S CA -0.492 57.696 58.200 -0.020 0.000 0.978 56 S CB -0.036 63.154 63.200 -0.016 0.000 0.929 56 S HN 0.383 nan 8.310 nan 0.000 0.523 57 N N 2.399 121.088 118.700 -0.018 0.000 2.394 57 N HA 0.084 4.928 4.740 0.174 0.000 0.277 57 N C 1.431 176.907 175.510 -0.057 0.000 1.346 57 N CA 0.670 53.706 53.050 -0.024 0.000 0.910 57 N CB 0.929 39.417 38.487 0.002 0.000 1.201 57 N HN 0.492 nan 8.380 nan 0.000 0.488 58 A N 6.032 128.814 122.820 -0.063 0.000 1.915 58 A HA -0.243 4.182 4.320 0.174 0.000 0.220 58 A C 2.069 179.567 177.584 -0.142 0.000 1.198 58 A CA 1.407 53.396 52.037 -0.081 0.000 0.647 58 A CB -0.164 18.798 19.000 -0.064 0.000 0.825 58 A HN 0.692 nan 8.150 nan 0.000 0.456 59 K N -0.520 119.737 120.400 -0.238 0.000 1.985 59 K HA -0.063 4.361 4.320 0.174 0.000 0.210 59 K C 2.028 178.318 176.600 -0.516 0.000 1.047 59 K CA 1.242 57.228 56.287 -0.502 0.000 0.932 59 K CB -1.400 30.593 32.500 -0.846 0.000 0.716 59 K HN 0.318 nan 8.250 nan 0.000 0.439 60 V N 2.235 121.937 119.914 -0.354 0.000 2.226 60 V HA -0.350 3.874 4.120 0.174 0.000 0.254 60 V C 2.519 178.599 176.094 -0.023 0.000 1.065 60 V CA 2.261 64.531 62.300 -0.051 0.000 1.039 60 V CB -0.521 31.308 31.823 0.011 0.000 0.653 60 V HN 0.400 nan 8.190 nan 0.000 0.450 61 K N -0.721 119.646 120.400 -0.054 0.000 2.089 61 K HA -0.239 4.185 4.320 0.174 0.000 0.210 61 K C 2.177 178.763 176.600 -0.023 0.000 1.048 61 K CA 1.706 57.971 56.287 -0.036 0.000 0.926 61 K CB -0.410 32.063 32.500 -0.044 0.000 0.714 61 K HN 0.568 nan 8.250 nan 0.000 0.448 62 A N 0.268 123.065 122.820 -0.039 0.000 1.840 62 A HA -0.191 4.233 4.320 0.174 0.000 0.214 62 A C 1.903 179.520 177.584 0.054 0.000 1.198 62 A CA 1.705 53.736 52.037 -0.011 0.000 0.608 62 A CB -0.906 18.071 19.000 -0.039 0.000 0.839 62 A HN 0.399 nan 8.150 nan 0.000 0.443 63 H N 0.032 119.103 119.070 0.001 0.000 2.357 63 H HA -0.139 4.522 4.556 0.175 0.000 0.296 63 H C 2.102 177.510 175.328 0.133 0.000 1.108 63 H CA 1.981 58.115 56.048 0.143 0.000 1.273 63 H CB -0.647 29.325 29.762 0.350 0.000 1.367 63 H HN 0.380 nan 8.280 nan 0.000 0.498 64 G N 0.303 109.136 108.800 0.055 0.000 2.491 64 G HA2 -0.402 3.662 3.960 0.174 0.000 0.218 64 G HA3 -0.402 3.662 3.960 0.174 0.000 0.218 64 G C 1.723 176.606 174.900 -0.028 0.000 1.180 64 G CA 1.058 46.153 45.100 -0.009 0.000 0.774 64 G HN 0.499 nan 8.290 nan 0.000 0.562 65 K N 0.421 120.813 120.400 -0.013 0.000 2.057 65 K HA -0.078 4.346 4.320 0.174 0.000 0.207 65 K C 2.505 179.116 176.600 0.018 0.000 1.049 65 K CA 1.405 57.693 56.287 0.002 0.000 0.931 65 K CB -0.193 32.308 32.500 0.002 0.000 0.714 65 K HN 0.229 nan 8.250 nan 0.000 0.440 66 K N 0.180 120.575 120.400 -0.007 0.000 2.057 66 K HA -0.114 4.310 4.320 0.174 0.000 0.207 66 K C 2.000 178.598 176.600 -0.003 0.000 1.049 66 K CA 1.463 57.749 56.287 -0.002 0.000 0.931 66 K CB 0.002 32.508 32.500 0.010 0.000 0.714 66 K HN 0.015 nan 8.250 nan 0.000 0.440 67 V N 1.839 121.704 119.914 -0.082 0.000 2.261 67 V HA -0.246 3.978 4.120 0.174 0.000 0.246 67 V C 2.245 178.456 176.094 0.195 0.000 1.047 67 V CA 1.396 63.712 62.300 0.026 0.000 1.015 67 V CB -0.389 31.422 31.823 -0.018 0.000 0.642 67 V HN 0.364 nan 8.190 nan 0.000 0.446 68 L N 0.630 121.956 121.223 0.171 0.000 2.261 68 L HA -0.181 4.263 4.340 0.174 0.000 0.216 68 L C 2.335 179.436 176.870 0.385 0.000 1.114 68 L CA 1.672 56.685 54.840 0.289 0.000 0.777 68 L CB -0.969 41.196 42.059 0.176 0.000 0.910 68 L HN 0.529 nan 8.230 nan 0.000 0.440 69 N N -0.416 118.434 118.700 0.250 0.000 2.250 69 N HA -0.113 4.731 4.740 0.174 0.000 0.181 69 N C 1.957 177.596 175.510 0.215 0.000 1.017 69 N CA 1.492 54.678 53.050 0.226 0.000 0.866 69 N CB -0.047 38.520 38.487 0.134 0.000 0.985 69 N HN 0.367 nan 8.380 nan 0.000 0.429 70 S N 0.490 116.312 115.700 0.204 0.000 2.399 70 S HA -0.079 4.495 4.470 0.174 0.000 0.231 70 S C 1.951 176.691 174.600 0.233 0.000 1.022 70 S CA 0.555 58.846 58.200 0.152 0.000 0.983 70 S CB -0.791 62.548 63.200 0.231 0.000 0.803 70 S HN 0.176 nan 8.310 nan 0.000 0.480 71 F N 2.762 122.841 119.950 0.214 0.000 2.095 71 F HA -0.146 4.487 4.527 0.177 0.000 0.298 71 F C 2.879 178.699 175.800 0.033 0.000 1.104 71 F CA 1.792 59.874 58.000 0.137 0.000 1.232 71 F CB -0.554 38.501 39.000 0.092 0.000 0.987 71 F HN 0.173 nan 8.300 nan 0.000 0.475 72 S N -0.379 115.529 115.700 0.347 0.000 2.368 72 S HA -0.199 4.375 4.470 0.174 0.000 0.225 72 S C 1.643 176.308 174.600 0.108 0.000 1.030 72 S CA 1.360 59.734 58.200 0.291 0.000 0.999 72 S CB -0.443 63.028 63.200 0.452 0.000 0.844 72 S HN 0.371 nan 8.310 nan 0.000 0.459 73 D N 1.534 121.965 120.400 0.052 0.000 2.092 73 D HA -0.082 4.662 4.640 0.174 0.000 0.193 73 D C 2.247 178.470 176.300 -0.128 0.000 0.994 73 D CA 1.449 55.410 54.000 -0.066 0.000 0.828 73 D CB -0.871 39.836 40.800 -0.156 0.000 0.963 73 D HN 0.465 nan 8.370 nan 0.000 0.450 74 G N 0.976 109.685 108.800 -0.150 0.000 2.491 74 G HA2 -0.247 3.817 3.960 0.174 0.000 0.218 74 G HA3 -0.247 3.817 3.960 0.174 0.000 0.218 74 G C 1.656 176.524 174.900 -0.054 0.000 1.180 74 G CA 0.535 45.589 45.100 -0.076 0.000 0.774 74 G HN 0.148 nan 8.290 nan 0.000 0.562 75 L N 0.851 122.027 121.223 -0.078 0.000 1.971 75 L HA -0.084 4.361 4.340 0.174 0.000 0.215 75 L C 2.704 179.552 176.870 -0.037 0.000 1.072 75 L CA 1.735 56.520 54.840 -0.091 0.000 0.758 75 L CB -0.640 41.313 42.059 -0.175 0.000 0.889 75 L HN 0.172 nan 8.230 nan 0.000 0.433 76 K N -0.422 119.971 120.400 -0.013 0.000 2.589 76 K HA -0.114 4.310 4.320 0.174 0.000 0.195 76 K C 0.409 176.994 176.600 -0.024 0.000 1.042 76 K CA 0.655 56.939 56.287 -0.004 0.000 0.940 76 K CB -0.214 32.292 32.500 0.010 0.000 0.776 76 K HN 0.402 nan 8.250 nan 0.000 0.487 77 N N 0.401 119.077 118.700 -0.040 0.000 2.545 77 N HA 0.060 4.905 4.740 0.174 0.000 0.283 77 N C 0.613 176.101 175.510 -0.038 0.000 1.596 77 N CA -0.053 52.966 53.050 -0.051 0.000 0.862 77 N CB 0.662 39.093 38.487 -0.095 0.000 1.422 77 N HN -0.025 nan 8.380 nan 0.000 0.489 78 I N 1.085 121.653 120.570 -0.002 0.000 2.194 78 I HA -0.249 4.025 4.170 0.174 0.000 0.246 78 I C 1.289 177.425 176.117 0.033 0.000 1.093 78 I CA 1.743 63.076 61.300 0.054 0.000 1.355 78 I CB -0.175 37.893 38.000 0.114 0.000 1.046 78 I HN 0.130 nan 8.210 nan 0.000 0.413 79 D N -0.210 120.203 120.400 0.022 0.000 2.347 79 D HA -0.066 4.678 4.640 0.174 0.000 0.213 79 D C 0.327 176.581 176.300 -0.077 0.000 0.985 79 D CA 0.677 54.681 54.000 0.006 0.000 0.879 79 D CB 0.069 40.889 40.800 0.032 0.000 0.919 79 D HN 0.319 nan 8.370 nan 0.000 0.526 80 D N 0.071 120.417 120.400 -0.091 0.000 2.405 80 D HA 0.169 4.913 4.640 0.174 0.000 0.264 80 D C 0.905 177.139 176.300 -0.110 0.000 1.240 80 D CA -0.236 53.698 54.000 -0.109 0.000 0.893 80 D CB 0.397 41.153 40.800 -0.073 0.000 1.198 80 D HN -0.152 nan 8.370 nan 0.000 0.514 81 L N 1.831 122.962 121.223 -0.154 0.000 2.179 81 L HA 0.050 4.495 4.340 0.174 0.000 0.208 81 L C 2.257 179.153 176.870 0.044 0.000 1.096 81 L CA 0.552 55.366 54.840 -0.043 0.000 0.779 81 L CB -0.060 41.915 42.059 -0.141 0.000 0.922 81 L HN 0.268 nan 8.230 nan 0.000 0.443 82 K N 0.242 120.597 120.400 -0.076 0.000 2.020 82 K HA -0.181 4.243 4.320 0.174 0.000 0.212 82 K C 2.095 178.719 176.600 0.040 0.000 1.050 82 K CA 1.630 57.886 56.287 -0.052 0.000 0.929 82 K CB -0.619 31.770 32.500 -0.185 0.000 0.714 82 K HN 0.393 nan 8.250 nan 0.000 0.443 83 G N 0.809 109.604 108.800 -0.007 0.000 2.422 83 G HA2 -0.240 3.824 3.960 0.174 0.000 0.218 83 G HA3 -0.240 3.824 3.960 0.174 0.000 0.218 83 G C 1.551 176.420 174.900 -0.052 0.000 1.146 83 G CA 0.887 45.981 45.100 -0.011 0.000 0.769 83 G HN 0.377 nan 8.290 nan 0.000 0.547 84 A N -0.553 122.198 122.820 -0.115 0.000 2.119 84 A HA 0.350 4.775 4.320 0.174 0.000 0.217 84 A C 1.695 178.959 177.584 -0.534 0.000 1.153 84 A CA 0.815 52.651 52.037 -0.336 0.000 0.692 84 A CB -0.238 18.481 19.000 -0.468 0.000 0.799 84 A HN 0.333 nan 8.150 nan 0.000 0.458 85 F N -2.084 117.834 119.950 -0.052 0.000 2.767 85 F HA 0.364 4.994 4.527 0.171 0.000 0.323 85 F C 2.232 178.042 175.800 0.016 0.000 1.091 85 F CA -0.096 57.881 58.000 -0.040 0.000 1.192 85 F CB -0.115 38.829 39.000 -0.094 0.000 1.056 85 F HN 0.167 nan 8.300 nan 0.000 0.571 86 A N 0.715 123.633 122.820 0.163 0.000 1.954 86 A HA -0.312 4.113 4.320 0.174 0.000 0.222 86 A C 2.224 179.883 177.584 0.125 0.000 1.199 86 A CA 2.314 54.440 52.037 0.148 0.000 0.657 86 A CB -0.567 18.496 19.000 0.105 0.000 0.823 86 A HN 0.361 nan 8.150 nan 0.000 0.463 87 K N -1.148 119.307 120.400 0.092 0.000 2.243 87 K HA 0.219 4.643 4.320 0.174 0.000 0.201 87 K C 1.740 178.406 176.600 0.110 0.000 1.051 87 K CA 0.595 56.928 56.287 0.076 0.000 0.970 87 K CB -0.146 32.378 32.500 0.041 0.000 0.755 87 K HN 0.483 nan 8.250 nan 0.000 0.465 88 L N 0.165 121.486 121.223 0.164 0.000 2.217 88 L HA -0.110 4.335 4.340 0.174 0.000 0.211 88 L C 2.416 179.479 176.870 0.322 0.000 1.107 88 L CA 0.695 55.691 54.840 0.260 0.000 0.783 88 L CB -0.195 42.055 42.059 0.318 0.000 0.919 88 L HN 0.148 nan 8.230 nan 0.000 0.442 89 S N -0.152 115.697 115.700 0.249 0.000 2.357 89 S HA -0.166 4.409 4.470 0.174 0.000 0.221 89 S C 1.820 176.519 174.600 0.165 0.000 1.031 89 S CA 1.197 59.561 58.200 0.273 0.000 0.982 89 S CB 0.003 63.361 63.200 0.265 0.000 0.853 89 S HN 0.427 nan 8.310 nan 0.000 0.458 90 E N 0.514 120.772 120.200 0.096 0.000 2.058 90 E HA -0.174 4.280 4.350 0.174 0.000 0.194 90 E C 2.070 178.650 176.600 -0.033 0.000 0.997 90 E CA 1.402 57.811 56.400 0.015 0.000 0.801 90 E CB -0.332 29.391 29.700 0.039 0.000 0.746 90 E HN 0.368 nan 8.360 nan 0.000 0.450 91 L N 0.819 122.050 121.223 0.015 0.000 1.971 91 L HA -0.236 4.208 4.340 0.174 0.000 0.215 91 L C 2.048 178.854 176.870 -0.106 0.000 1.072 91 L CA 2.124 56.932 54.840 -0.052 0.000 0.758 91 L CB -0.582 41.449 42.059 -0.046 0.000 0.889 91 L HN 0.138 nan 8.230 nan 0.000 0.433 92 H N -2.302 116.789 119.070 0.036 0.000 2.489 92 H HA -0.179 4.482 4.556 0.174 0.000 0.295 92 H C 2.294 177.616 175.328 -0.010 0.000 1.082 92 H CA 1.566 57.685 56.048 0.119 0.000 1.295 92 H CB -0.315 29.653 29.762 0.344 0.000 1.380 92 H HN 0.562 nan 8.280 nan 0.000 0.548 93 C N -0.067 119.093 119.300 -0.233 0.000 2.576 93 C HA -0.053 4.511 4.460 0.174 0.000 0.281 93 C C 2.246 176.980 174.990 -0.428 0.000 1.292 93 C CA 0.816 59.406 59.018 -0.713 0.000 1.697 93 C CB -0.293 26.720 27.740 -1.212 0.000 2.109 93 C HN 0.547 nan 8.230 nan 0.000 0.497 94 D N 0.286 120.500 120.400 -0.311 0.000 2.201 94 D HA -0.016 4.728 4.640 0.174 0.000 0.209 94 D C 2.116 178.247 176.300 -0.281 0.000 0.961 94 D CA 1.059 54.935 54.000 -0.208 0.000 0.861 94 D CB -0.353 40.405 40.800 -0.070 0.000 0.997 94 D HN 0.333 nan 8.370 nan 0.000 0.486 95 K N 0.198 120.435 120.400 -0.271 0.000 2.167 95 K HA 0.134 4.558 4.320 0.174 0.000 0.203 95 K C 2.038 178.347 176.600 -0.484 0.000 1.052 95 K CA 0.447 56.571 56.287 -0.272 0.000 0.956 95 K CB 0.080 32.485 32.500 -0.159 0.000 0.735 95 K HN 0.112 nan 8.250 nan 0.000 0.451 96 L N -1.119 119.787 121.223 -0.528 0.000 2.500 96 L HA 0.105 4.549 4.340 0.174 0.000 0.219 96 L C -0.305 176.477 176.870 -0.146 0.000 1.057 96 L CA -0.020 54.648 54.840 -0.286 0.000 0.854 96 L CB -0.090 41.905 42.059 -0.108 0.000 1.078 96 L HN 0.375 nan 8.230 nan 0.000 0.480 97 H N -0.691 118.460 119.070 0.135 0.000 2.819 97 H HA -0.096 4.564 4.556 0.174 0.000 0.315 97 H C -0.339 175.199 175.328 0.349 0.000 1.242 97 H CA 0.090 56.239 56.048 0.167 0.000 1.157 97 H CB -2.319 27.492 29.762 0.082 0.000 1.451 97 H HN 0.054 nan 8.280 nan 0.000 0.430 98 V N 1.697 121.860 119.914 0.414 0.000 2.368 98 V HA 0.030 4.255 4.120 0.174 0.000 0.266 98 V C 0.987 177.169 176.094 0.146 0.000 1.045 98 V CA -0.508 61.964 62.300 0.287 0.000 0.899 98 V CB 1.631 33.580 31.823 0.211 0.000 1.006 98 V HN 0.299 nan 8.190 nan 0.000 0.470 99 D N 7.949 128.383 120.400 0.057 0.000 2.451 99 D HA 0.056 4.801 4.640 0.174 0.000 0.254 99 D C -1.502 174.506 176.300 -0.487 0.000 1.204 99 D CA -1.547 52.376 54.000 -0.127 0.000 0.896 99 D CB 1.750 42.515 40.800 -0.058 0.000 1.136 99 D HN 0.246 nan 8.370 nan 0.000 0.499 100 P HA -0.106 nan 4.420 nan 0.000 0.225 100 P C 1.013 177.834 177.300 -0.799 0.000 1.148 100 P CA 0.516 62.794 63.100 -1.370 0.000 0.779 100 P CB 0.308 31.409 31.700 -0.998 0.000 0.780 101 E N -0.152 119.785 120.200 -0.440 0.000 2.147 101 E HA -0.206 4.248 4.350 0.174 0.000 0.199 101 E C 1.475 177.953 176.600 -0.203 0.000 1.005 101 E CA 1.025 57.280 56.400 -0.242 0.000 0.810 101 E CB -0.934 28.671 29.700 -0.158 0.000 0.736 101 E HN 0.403 nan 8.360 nan 0.000 0.460 102 N N 0.005 118.544 118.700 -0.268 0.000 2.550 102 N HA -0.075 4.769 4.740 0.174 0.000 0.186 102 N C 1.425 176.928 175.510 -0.011 0.000 1.110 102 N CA 0.328 53.303 53.050 -0.125 0.000 0.912 102 N CB -0.110 38.319 38.487 -0.096 0.000 0.968 102 N HN 0.117 nan 8.380 nan 0.000 0.448 103 F N 1.729 121.616 119.950 -0.106 0.000 2.113 103 F HA -0.022 4.609 4.527 0.174 0.000 0.297 103 F C 2.315 178.071 175.800 -0.074 0.000 1.103 103 F CA 0.533 58.468 58.000 -0.108 0.000 1.248 103 F CB -0.886 38.026 39.000 -0.147 0.000 0.999 103 F HN -0.121 nan 8.300 nan 0.000 0.475 104 R N 0.646 121.213 120.500 0.111 0.000 2.134 104 R HA -0.218 4.226 4.340 0.174 0.000 0.248 104 R C 2.320 178.632 176.300 0.021 0.000 1.143 104 R CA 1.440 57.571 56.100 0.052 0.000 0.957 104 R CB -1.290 29.019 30.300 0.015 0.000 0.867 104 R HN 0.292 nan 8.270 nan 0.000 0.441 105 L N -0.408 120.779 121.223 -0.060 0.000 1.971 105 L HA -0.258 4.187 4.340 0.174 0.000 0.215 105 L C 2.274 179.111 176.870 -0.056 0.000 1.072 105 L CA 1.380 56.101 54.840 -0.198 0.000 0.758 105 L CB -0.747 41.040 42.059 -0.455 0.000 0.889 105 L HN 0.199 nan 8.230 nan 0.000 0.433 106 L N 0.426 121.651 121.223 0.003 0.000 2.013 106 L HA -0.149 4.295 4.340 0.174 0.000 0.212 106 L C 2.426 179.332 176.870 0.059 0.000 1.073 106 L CA 2.272 57.140 54.840 0.047 0.000 0.753 106 L CB -1.284 40.822 42.059 0.078 0.000 0.890 106 L HN 0.226 nan 8.230 nan 0.000 0.432 107 G N -0.718 108.139 108.800 0.095 0.000 2.529 107 G HA2 -0.381 3.683 3.960 0.174 0.000 0.219 107 G HA3 -0.381 3.683 3.960 0.174 0.000 0.219 107 G C 1.478 176.436 174.900 0.095 0.000 1.177 107 G CA 1.057 46.235 45.100 0.129 0.000 0.773 107 G HN 0.485 nan 8.290 nan 0.000 0.573 108 N N 0.261 119.015 118.700 0.090 0.000 2.166 108 N HA -0.091 4.754 4.740 0.174 0.000 0.186 108 N C 2.321 177.883 175.510 0.086 0.000 1.019 108 N CA 1.153 54.263 53.050 0.100 0.000 0.856 108 N CB -0.502 38.053 38.487 0.114 0.000 0.993 108 N HN 0.228 nan 8.380 nan 0.000 0.426 109 V N 1.429 121.392 119.914 0.082 0.000 2.358 109 V HA -0.158 4.066 4.120 0.174 0.000 0.246 109 V C 2.374 178.458 176.094 -0.016 0.000 1.047 109 V CA 0.946 63.277 62.300 0.052 0.000 1.035 109 V CB -0.524 31.342 31.823 0.071 0.000 0.658 109 V HN 0.186 nan 8.190 nan 0.000 0.452 110 L N 0.141 121.340 121.223 -0.039 0.000 2.012 110 L HA -0.132 4.312 4.340 0.174 0.000 0.210 110 L C 2.374 179.185 176.870 -0.099 0.000 1.073 110 L CA 1.943 56.717 54.840 -0.110 0.000 0.748 110 L CB -0.594 41.332 42.059 -0.222 0.000 0.891 110 L HN 0.128 nan 8.230 nan 0.000 0.431 111 V N -0.883 119.016 119.914 -0.025 0.000 2.282 111 V HA -0.407 3.817 4.120 0.174 0.000 0.249 111 V C 2.678 178.737 176.094 -0.059 0.000 1.057 111 V CA 2.085 64.393 62.300 0.015 0.000 1.032 111 V CB -1.107 30.805 31.823 0.148 0.000 0.645 111 V HN 0.683 nan 8.190 nan 0.000 0.447 112 C N -0.654 118.633 119.300 -0.021 0.000 2.413 112 C HA -0.118 4.446 4.460 0.174 0.000 0.277 112 C C 2.758 177.693 174.990 -0.091 0.000 1.265 112 C CA 1.003 59.998 59.018 -0.037 0.000 1.752 112 C CB -0.921 26.812 27.740 -0.012 0.000 1.998 112 C HN 0.471 nan 8.230 nan 0.000 0.489 113 V N 0.689 120.529 119.914 -0.123 0.000 2.453 113 V HA -0.162 4.062 4.120 0.174 0.000 0.247 113 V C 2.279 178.237 176.094 -0.227 0.000 1.048 113 V CA 1.581 63.800 62.300 -0.136 0.000 1.049 113 V CB -0.519 31.194 31.823 -0.182 0.000 0.672 113 V HN 0.551 nan 8.190 nan 0.000 0.457 114 L N 0.212 121.230 121.223 -0.341 0.000 2.017 114 L HA -0.166 4.279 4.340 0.174 0.000 0.208 114 L C 2.788 179.230 176.870 -0.712 0.000 1.073 114 L CA 1.675 56.221 54.840 -0.489 0.000 0.745 114 L CB -0.940 40.743 42.059 -0.627 0.000 0.894 114 L HN 0.360 nan 8.230 nan 0.000 0.432 115 A N -0.279 122.021 122.820 -0.866 0.000 1.883 115 A HA -0.318 4.106 4.320 0.174 0.000 0.217 115 A C 2.138 179.640 177.584 -0.137 0.000 1.186 115 A CA 2.103 53.850 52.037 -0.483 0.000 0.624 115 A CB -0.968 17.950 19.000 -0.135 0.000 0.822 115 A HN 0.547 nan 8.150 nan 0.000 0.444 116 H N -1.101 117.873 119.070 -0.161 0.000 2.319 116 H HA -0.216 4.448 4.556 0.181 0.000 0.297 116 H C 1.992 177.254 175.328 -0.110 0.000 1.097 116 H CA 2.607 58.602 56.048 -0.088 0.000 1.285 116 H CB -0.262 29.475 29.762 -0.042 0.000 1.368 116 H HN 0.639 nan 8.280 nan 0.000 0.495 117 H N -1.369 117.458 119.070 -0.405 0.000 2.307 117 H HA 0.017 4.666 4.556 0.156 0.000 0.303 117 H C 1.518 176.470 175.328 -0.627 0.000 1.073 117 H CA 1.805 57.470 56.048 -0.638 0.000 1.338 117 H CB -0.356 28.910 29.762 -0.826 0.000 1.389 117 H HN 0.363 nan 8.280 nan 0.000 0.503 118 F N 0.078 119.976 119.950 -0.087 0.000 2.797 118 F HA 0.189 4.826 4.527 0.184 0.000 0.302 118 F C 1.999 177.812 175.800 0.022 0.000 1.130 118 F CA 0.489 58.472 58.000 -0.028 0.000 1.387 118 F CB -0.459 38.551 39.000 0.018 0.000 1.107 118 F HN 0.311 nan 8.300 nan 0.000 0.577 119 G N 1.152 110.015 108.800 0.106 0.000 2.702 119 G HA2 -0.524 3.541 3.960 0.174 0.000 0.342 119 G HA3 -0.524 3.541 3.960 0.174 0.000 0.342 119 G C 1.176 176.213 174.900 0.227 0.000 1.258 119 G CA 1.282 46.456 45.100 0.122 0.000 0.990 119 G HN 0.465 nan 8.290 nan 0.000 0.548 120 H N 0.967 120.106 119.070 0.115 0.000 2.521 120 H HA 0.047 4.698 4.556 0.159 0.000 0.286 120 H C 2.055 177.466 175.328 0.139 0.000 1.034 120 H CA 1.652 57.768 56.048 0.113 0.000 1.278 120 H CB -0.089 29.715 29.762 0.069 0.000 1.386 120 H HN 0.398 nan 8.280 nan 0.000 0.567 121 D N -0.240 120.311 120.400 0.251 0.000 2.350 121 D HA -0.134 4.610 4.640 0.174 0.000 0.216 121 D C 0.005 176.414 176.300 0.183 0.000 0.968 121 D CA 0.474 54.589 54.000 0.191 0.000 0.894 121 D CB -0.299 40.632 40.800 0.218 0.000 0.909 121 D HN 0.328 nan 8.370 nan 0.000 0.520 122 F N 2.163 122.131 119.950 0.030 0.000 2.669 122 F HA 0.140 4.688 4.527 0.036 0.000 0.353 122 F C 0.288 176.078 175.800 -0.017 0.000 1.192 122 F CA -1.000 57.015 58.000 0.024 0.000 1.317 122 F CB -0.906 38.138 39.000 0.073 0.000 1.652 122 F HN -0.300 nan 8.300 nan 0.000 0.608 123 N N 2.875 121.478 118.700 -0.161 0.000 2.058 123 N HA -0.173 4.672 4.740 0.174 0.000 0.272 123 N C -1.420 173.948 175.510 -0.237 0.000 1.224 123 N CA -0.142 52.791 53.050 -0.195 0.000 0.826 123 N CB 0.191 38.581 38.487 -0.162 0.000 1.062 123 N HN 0.187 nan 8.380 nan 0.000 0.472 124 P HA -0.141 nan 4.420 nan 0.000 0.218 124 P C 0.964 178.184 177.300 -0.134 0.000 1.146 124 P CA 1.490 64.518 63.100 -0.120 0.000 0.813 124 P CB 0.341 31.999 31.700 -0.069 0.000 0.778 125 Q N -1.114 118.607 119.800 -0.133 0.000 2.061 125 Q HA -0.063 4.381 4.340 0.174 0.000 0.195 125 Q C 2.125 178.047 176.000 -0.130 0.000 0.967 125 Q CA 1.067 56.803 55.803 -0.112 0.000 0.829 125 Q CB -0.811 27.875 28.738 -0.087 0.000 0.900 125 Q HN 0.001 nan 8.270 nan 0.000 0.450 126 V N 1.400 121.219 119.914 -0.158 0.000 2.277 126 V HA -0.386 3.838 4.120 0.174 0.000 0.253 126 V C 2.345 178.368 176.094 -0.118 0.000 1.067 126 V CA 2.446 64.672 62.300 -0.124 0.000 1.047 126 V CB -0.933 30.786 31.823 -0.174 0.000 0.649 126 V HN 0.475 nan 8.190 nan 0.000 0.447 127 Q N 0.199 119.740 119.800 -0.431 0.000 2.124 127 Q HA -0.188 4.257 4.340 0.174 0.000 0.202 127 Q C 2.207 178.193 176.000 -0.024 0.000 0.977 127 Q CA 1.850 57.464 55.803 -0.316 0.000 0.850 127 Q CB -0.287 28.234 28.738 -0.361 0.000 0.901 127 Q HN 0.641 nan 8.270 nan 0.000 0.429 128 A N 0.852 123.634 122.820 -0.063 0.000 1.898 128 A HA -0.067 4.357 4.320 0.174 0.000 0.216 128 A C 2.313 179.873 177.584 -0.039 0.000 1.181 128 A CA 1.544 53.559 52.037 -0.036 0.000 0.620 128 A CB -0.951 18.014 19.000 -0.059 0.000 0.819 128 A HN 0.571 nan 8.150 nan 0.000 0.442 129 A N -1.200 121.577 122.820 -0.071 0.000 1.902 129 A HA -0.028 4.396 4.320 0.174 0.000 0.217 129 A C 1.953 179.453 177.584 -0.140 0.000 1.181 129 A CA 1.533 53.480 52.037 -0.151 0.000 0.623 129 A CB -0.733 18.132 19.000 -0.224 0.000 0.818 129 A HN 0.465 nan 8.150 nan 0.000 0.443 130 F N 0.044 119.982 119.950 -0.021 0.000 2.234 130 F HA -0.139 4.488 4.527 0.166 0.000 0.299 130 F C 2.747 178.593 175.800 0.077 0.000 1.087 130 F CA 1.502 59.539 58.000 0.062 0.000 1.340 130 F CB -0.068 39.029 39.000 0.163 0.000 1.031 130 F HN 0.206 nan 8.300 nan 0.000 0.500 131 Q N 0.540 120.473 119.800 0.222 0.000 2.119 131 Q HA -0.165 4.280 4.340 0.174 0.000 0.201 131 Q C 2.146 178.207 176.000 0.102 0.000 0.972 131 Q CA 1.135 57.031 55.803 0.155 0.000 0.847 131 Q CB -0.371 28.429 28.738 0.103 0.000 0.903 131 Q HN 0.445 nan 8.270 nan 0.000 0.433 132 K N 0.163 120.585 120.400 0.036 0.000 2.002 132 K HA -0.099 4.326 4.320 0.174 0.000 0.209 132 K C 2.265 178.910 176.600 0.074 0.000 1.048 132 K CA 1.266 57.546 56.287 -0.011 0.000 0.930 132 K CB -0.305 32.093 32.500 -0.170 0.000 0.714 132 K HN 0.013 nan 8.250 nan 0.000 0.438 133 V N 1.440 121.380 119.914 0.044 0.000 2.231 133 V HA -0.279 3.945 4.120 0.174 0.000 0.250 133 V C 2.436 178.591 176.094 0.102 0.000 1.058 133 V CA 1.849 64.204 62.300 0.092 0.000 1.022 133 V CB -0.562 31.293 31.823 0.053 0.000 0.640 133 V HN 0.098 nan 8.190 nan 0.000 0.445 134 V N -0.067 119.961 119.914 0.191 0.000 2.332 134 V HA -0.285 3.939 4.120 0.174 0.000 0.248 134 V C 2.650 178.797 176.094 0.088 0.000 1.055 134 V CA 2.183 64.614 62.300 0.219 0.000 1.038 134 V CB -0.983 31.012 31.823 0.287 0.000 0.651 134 V HN 0.598 nan 8.190 nan 0.000 0.450 135 A N -0.103 122.767 122.820 0.083 0.000 1.969 135 A HA -0.038 4.387 4.320 0.174 0.000 0.218 135 A C 2.356 179.945 177.584 0.009 0.000 1.169 135 A CA 1.792 53.859 52.037 0.050 0.000 0.635 135 A CB -0.992 18.046 19.000 0.065 0.000 0.810 135 A HN 0.536 nan 8.150 nan 0.000 0.445 136 G N -0.420 108.400 108.800 0.033 0.000 2.414 136 G HA2 -0.073 3.992 3.960 0.174 0.000 0.215 136 G HA3 -0.073 3.992 3.960 0.174 0.000 0.215 136 G C 1.522 176.276 174.900 -0.243 0.000 1.188 136 G CA 1.119 46.185 45.100 -0.057 0.000 0.783 136 G HN 0.266 nan 8.290 nan 0.000 0.537 137 V N 1.909 121.620 119.914 -0.339 0.000 2.231 137 V HA -0.278 3.946 4.120 0.174 0.000 0.250 137 V C 3.375 179.103 176.094 -0.610 0.000 1.058 137 V CA 2.441 64.320 62.300 -0.702 0.000 1.022 137 V CB -1.057 30.216 31.823 -0.916 0.000 0.640 137 V HN 0.483 nan 8.190 nan 0.000 0.445 138 A N -0.162 122.461 122.820 -0.329 0.000 2.019 138 A HA -0.233 4.191 4.320 0.174 0.000 0.219 138 A C 1.981 179.523 177.584 -0.070 0.000 1.164 138 A CA 2.106 54.047 52.037 -0.160 0.000 0.644 138 A CB -0.694 18.316 19.000 0.017 0.000 0.805 138 A HN 0.631 nan 8.150 nan 0.000 0.449 139 N N 0.398 119.033 118.700 -0.109 0.000 2.142 139 N HA -0.023 4.821 4.740 0.174 0.000 0.186 139 N C 1.854 177.322 175.510 -0.069 0.000 1.023 139 N CA 1.514 54.522 53.050 -0.071 0.000 0.852 139 N CB -0.525 37.910 38.487 -0.086 0.000 0.998 139 N HN 0.449 nan 8.380 nan 0.000 0.424 140 A N 0.736 123.456 122.820 -0.167 0.000 1.855 140 A HA -0.021 4.403 4.320 0.174 0.000 0.215 140 A C 2.107 179.693 177.584 0.003 0.000 1.191 140 A CA 0.933 52.911 52.037 -0.099 0.000 0.613 140 A CB -0.887 18.029 19.000 -0.139 0.000 0.829 140 A HN 0.234 nan 8.150 nan 0.000 0.442 141 L N -0.831 120.290 121.223 -0.171 0.000 2.549 141 L HA -0.106 4.338 4.340 0.174 0.000 0.230 141 L C 2.394 179.409 176.870 0.242 0.000 1.162 141 L CA 0.730 55.517 54.840 -0.089 0.000 0.834 141 L CB -0.080 41.610 42.059 -0.616 0.000 0.947 141 L HN 0.465 nan 8.230 nan 0.000 0.452 142 A N -2.477 120.471 122.820 0.213 0.000 2.288 142 A HA -0.050 4.374 4.320 0.174 0.000 0.216 142 A C 2.064 179.780 177.584 0.220 0.000 1.199 142 A CA -0.070 52.052 52.037 0.143 0.000 0.891 142 A CB -0.486 18.510 19.000 -0.006 0.000 0.923 142 A HN 0.453 nan 8.150 nan 0.000 0.500 143 H N -0.400 118.753 119.070 0.139 0.000 2.495 143 H HA 0.075 4.736 4.556 0.174 0.000 0.287 143 H C 0.699 176.125 175.328 0.165 0.000 1.033 143 H CA 1.363 57.476 56.048 0.109 0.000 1.307 143 H CB 0.246 30.047 29.762 0.064 0.000 1.401 143 H HN 0.250 nan 8.280 nan 0.000 0.555 144 K N 0.421 120.915 120.400 0.156 0.000 2.681 144 K HA 0.129 4.553 4.320 0.174 0.000 0.211 144 K C -1.491 175.216 176.600 0.178 0.000 1.075 144 K CA -0.254 56.084 56.287 0.086 0.000 1.141 144 K CB -0.460 32.110 32.500 0.118 0.000 0.896 144 K HN 0.198 nan 8.250 nan 0.000 0.470 145 Y N 0.381 120.685 120.300 0.007 0.000 2.342 145 Y HA 0.290 4.944 4.550 0.174 0.000 0.334 145 Y C 0.502 176.381 175.900 -0.035 0.000 1.067 145 Y CA -0.529 57.536 58.100 -0.058 0.000 1.128 145 Y CB 0.999 39.438 38.460 -0.034 0.000 1.200 145 Y HN 0.346 nan 8.280 nan 0.000 0.464 146 H N 0.000 119.120 119.070 0.083 0.000 2.539 146 H HA 0.000 4.660 4.556 0.174 0.000 0.296 146 H CA 0.000 56.073 56.048 0.042 0.000 1.023 146 H CB 0.000 29.762 29.762 0.001 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496